10627 lines
433 KiBLFS
Plaintext
10627 lines
433 KiBLFS
Plaintext
vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
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executed on LinuxNV date 2024.11.23 23:28:58
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running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
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distrk: each k-point on 1 cores, 1 groups
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distr: one band on NCORE= 1 cores, 1 groups
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OpenACC runtime initialized ... 1 GPUs detected
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--------------------------------------------------------------------------------------------------------
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INCAR:
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LWAVE = F
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LCHARG = F
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LELF = F
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LEPSILON = T
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LCALCEPS = F
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PREC = Accurate
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EDIFF = 1E-9
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ISIF = 3
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IBRION = -1
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ISMEAR = 0
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VOSKOWN = 1
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ISYM = 0
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LREAL = F
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POTCAR: PAW_PBE Si 05Jan2001
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POTCAR: PAW_PBE C 08Apr2002
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POTCAR: PAW_PBE Si 05Jan2001
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VRHFIN =Si: s2p2
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LEXCH = PE
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EATOM = 103.0669 eV, 7.5752 Ry
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TITEL = PAW_PBE Si 05Jan2001
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.500 partial core radius
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POMASS = 28.085; ZVAL = 4.000 mass and valenz
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RCORE = 1.900 outmost cutoff radius
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RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
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ENMAX = 245.345; ENMIN = 184.009 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 322.069
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DEXC = 0.000
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RMAX = 1.950 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.993 radius for radial grids
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RDEPT = 1.837 core radius for aug-charge
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Atomic configuration
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6 entries
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n l j E occ.
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1 0 0.50 -1785.8828 2.0000
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2 0 0.50 -139.4969 2.0000
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2 1 1.50 -95.5546 6.0000
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3 0 0.50 -10.8127 2.0000
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3 1 0.50 -4.0811 2.0000
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3 2 1.50 -4.0817 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -10.8127223 23 1.900
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0 -7.6451159 23 1.900
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1 -4.0811372 23 1.900
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1 2.4879257 23 1.900
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2 -4.0817478 7 1.900
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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POTCAR: PAW_PBE C 08Apr2002
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VRHFIN =C: s2p2
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LEXCH = PE
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EATOM = 147.1560 eV, 10.8157 Ry
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TITEL = PAW_PBE C 08Apr2002
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.200 partial core radius
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POMASS = 12.011; ZVAL = 4.000 mass and valenz
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RCORE = 1.500 outmost cutoff radius
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RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
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ENMAX = 400.000; ENMIN = 300.000 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 644.873
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DEXC = 0.000
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RMAX = 1.529 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.501 radius for radial grids
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RDEPT = 1.300 core radius for aug-charge
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Atomic configuration
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4 entries
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n l j E occ.
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1 0 0.50 -273.3789 2.0000
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2 0 0.50 -13.7508 2.0000
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2 1 0.50 -5.2854 2.0000
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3 2 1.50 -5.4423 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -13.7508458 23 1.200
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0 -8.2022199 23 1.200
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1 -5.2854383 23 1.500
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1 34.0145650 23 1.500
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2 -5.4423304 7 1.500
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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-----------------------------------------------------------------------------
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| ----> ADVICE to this user running VASP <---- |
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| You have a (more or less) 'large supercell' and for larger cells it |
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| might be more efficient to use real-space projection operators. |
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| Therefore, try LREAL= Auto in the INCAR file. |
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| Mind: For very accurate calculation, you might also keep the |
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| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
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-----------------------------------------------------------------------------
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PAW_PBE Si 05Jan2001 :
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energy of atom 1 EATOM= -103.0669
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kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
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PAW_PBE C 08Apr2002 :
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energy of atom 2 EATOM= -147.1560
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kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
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POSCAR: some random comment to make VASP happy
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positions in direct lattice
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No initial velocities read in
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exchange correlation table for LEXCH = 8
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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VTST: version 4.1, (05/19/21)
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CHAIN: initializing optimizer
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OPT: Using VASP Dynamics algorithm
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CHAIN: Read ICHAIN 0
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POSCAR: some random comment to make VASP happy
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positions in direct lattice
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No initial velocities read in
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.125 0.084 0.250- 71 1.87 65 1.90 67 1.91 83 1.91 29 3.09 13 3.09 21 3.09 5 3.09
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17 3.09 49 3.09 8 3.09 20 3.09 4 3.09 7 3.09 19 3.09 3 3.09
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2 0.125 0.417 0.750- 76 1.88 92 1.88 66 1.90 72 1.92 22 3.09 30 3.09 6 3.09 14 3.09
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18 3.09 50 3.09 27 3.09 11 3.09 7 3.09 28 3.09 12 3.09 8 3.09
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3 1.000 0.001 1.000- 70 1.86 67 1.90 122 1.90 74 1.90 55 3.09 7 3.09 51 3.09 19 3.09
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63 3.09 15 3.09 58 3.09 10 3.09 6 3.09 13 3.09 49 3.09 1 3.09
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4 1.000 0.001 0.500- 113 1.88 65 1.88 68 1.90 77 1.92 56 3.09 8 3.09 64 3.09 16 3.09
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52 3.09 20 3.09 13 3.09 49 3.09 1 3.09 58 3.09 10 3.09 6 3.09
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5 1.000 0.334 0.250- 75 1.87 69 1.90 119 1.91 71 1.91 57 3.09 9 3.09 49 3.09 1 3.09
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53 3.09 21 3.09 12 3.09 56 3.09 8 3.09 11 3.09 55 3.09 7 3.09
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6 1.000 0.167 0.750- 120 1.88 72 1.88 70 1.90 68 1.92 50 3.09 58 3.09 2 3.09 10 3.09
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54 3.09 22 3.09 55 3.09 7 3.09 3 3.09 56 3.09 8 3.09 4 3.09
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7 0.125 0.251 1.000- 66 1.86 71 1.90 70 1.90 86 1.90 19 3.09 3 3.09 27 3.09 11 3.09
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23 3.09 55 3.09 22 3.09 6 3.09 2 3.09 1 3.09 21 3.09 5 3.09
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8 0.125 0.251 0.500- 69 1.88 85 1.88 72 1.90 65 1.92 20 3.09 4 3.09 28 3.09 12 3.09
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24 3.09 56 3.09 1 3.09 21 3.09 5 3.09 22 3.09 6 3.09 2 3.09
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9 0.125 0.584 0.250- 79 1.87 73 1.90 75 1.91 91 1.91 21 3.09 29 3.09 5 3.09 13 3.09
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25 3.09 57 3.09 16 3.09 28 3.09 12 3.09 15 3.09 27 3.09 11 3.09
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10 0.125 0.917 0.750- 68 1.88 84 1.88 74 1.90 80 1.92 22 3.09 30 3.09 6 3.09 14 3.09
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26 3.09 58 3.09 19 3.09 3 3.09 15 3.09 20 3.09 4 3.09 16 3.09
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11 1.000 0.501 1.000- 78 1.86 75 1.90 114 1.90 66 1.90 55 3.09 63 3.09 7 3.09 15 3.09
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59 3.09 27 3.09 50 3.09 2 3.09 14 3.09 5 3.09 57 3.09 9 3.09
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12 1.000 0.501 0.500- 121 1.88 73 1.88 76 1.90 69 1.92 56 3.09 64 3.09 8 3.09 16 3.09
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60 3.09 28 3.09 5 3.09 57 3.09 9 3.09 50 3.09 2 3.09 14 3.09
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13 1.000 0.834 0.250- 67 1.87 77 1.90 127 1.91 79 1.91 49 3.09 1 3.09 57 3.09 9 3.09
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61 3.09 29 3.09 4 3.09 64 3.09 16 3.09 3 3.09 63 3.09 15 3.09
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14 1.000 0.667 0.750- 128 1.88 80 1.88 78 1.90 76 1.92 50 3.09 58 3.09 2 3.09 10 3.09
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62 3.09 30 3.09 63 3.09 15 3.09 11 3.09 64 3.09 16 3.09 12 3.09
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15 0.125 0.751 1.000- 74 1.86 79 1.90 78 1.90 94 1.90 27 3.09 11 3.09 31 3.09 63 3.09
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19 3.09 3 3.09 30 3.09 14 3.09 10 3.09 9 3.09 29 3.09 13 3.09
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16 0.125 0.751 0.500- 77 1.88 93 1.88 80 1.90 73 1.92 28 3.09 12 3.09 20 3.09 4 3.09
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32 3.09 64 3.09 9 3.09 29 3.09 13 3.09 30 3.09 14 3.09 10 3.09
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17 0.375 0.084 0.250- 87 1.87 81 1.90 83 1.91 99 1.91 29 3.09 45 3.09 37 3.09 21 3.09
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1 3.09 33 3.09 24 3.09 20 3.09 36 3.09 23 3.09 35 3.09 19 3.09
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18 0.375 0.417 0.750- 92 1.88 108 1.88 82 1.90 88 1.92 22 3.09 30 3.09 38 3.09 46 3.09
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2 3.09 34 3.09 43 3.09 27 3.09 23 3.09 44 3.09 28 3.09 24 3.09
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19 0.250 0.001 1.000- 86 1.86 83 1.90 74 1.90 90 1.90 7 3.09 23 3.09 35 3.09 3 3.09
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31 3.09 15 3.09 10 3.09 26 3.09 22 3.09 29 3.09 1 3.09 17 3.09
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20 0.250 0.001 0.500- 65 1.88 81 1.88 84 1.90 93 1.92 8 3.09 24 3.09 16 3.09 32 3.09
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36 3.09 4 3.09 29 3.09 1 3.09 17 3.09 26 3.09 10 3.09 22 3.09
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21 0.250 0.334 0.250- 91 1.87 85 1.90 87 1.91 71 1.91 9 3.09 25 3.09 17 3.09 1 3.09
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37 3.09 5 3.09 28 3.09 24 3.09 8 3.09 27 3.09 23 3.09 7 3.09
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22 0.250 0.167 0.750- 72 1.88 88 1.88 86 1.90 84 1.92 2 3.09 10 3.09 18 3.09 26 3.09
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38 3.09 6 3.09 7 3.09 23 3.09 19 3.09 8 3.09 24 3.09 20 3.09
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23 0.375 0.251 1.000- 82 1.86 87 1.90 86 1.90 102 1.90 19 3.09 35 3.09 27 3.09 43 3.09
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39 3.09 7 3.09 22 3.09 38 3.09 18 3.09 17 3.09 37 3.09 21 3.09
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24 0.375 0.251 0.500- 85 1.88 101 1.88 88 1.90 81 1.92 20 3.09 36 3.09 28 3.09 44 3.09
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40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 22 3.09 38 3.09 18 3.09
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25 0.375 0.584 0.250- 95 1.87 89 1.90 91 1.91 107 1.91 21 3.09 29 3.09 37 3.09 45 3.09
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41 3.09 9 3.09 32 3.09 44 3.09 28 3.09 31 3.09 27 3.09 43 3.09
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26 0.375 0.917 0.750- 84 1.88 100 1.88 90 1.90 96 1.92 22 3.09 30 3.09 38 3.09 46 3.09
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42 3.09 10 3.09 35 3.09 19 3.09 31 3.09 36 3.09 20 3.09 32 3.09
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27 0.250 0.501 1.000- 94 1.86 91 1.90 66 1.90 82 1.90 7 3.09 15 3.09 23 3.09 31 3.09
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43 3.09 11 3.09 18 3.09 2 3.09 30 3.09 21 3.09 25 3.09 9 3.09
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28 0.250 0.501 0.500- 73 1.88 89 1.88 92 1.90 85 1.92 8 3.09 16 3.09 24 3.09 32 3.09
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44 3.09 12 3.09 21 3.09 9 3.09 25 3.09 18 3.09 2 3.09 30 3.09
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29 0.250 0.834 0.250- 83 1.87 93 1.90 79 1.91 95 1.91 1 3.09 17 3.09 9 3.09 25 3.09
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45 3.09 13 3.09 20 3.09 32 3.09 16 3.09 19 3.09 15 3.09 31 3.09
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30 0.250 0.667 0.750- 80 1.88 96 1.88 94 1.90 92 1.92 2 3.09 10 3.09 18 3.09 26 3.09
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46 3.09 14 3.09 31 3.09 15 3.09 27 3.09 32 3.09 16 3.09 28 3.09
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31 0.375 0.751 1.000- 90 1.86 95 1.90 94 1.90 110 1.90 27 3.09 43 3.09 15 3.09 47 3.09
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19 3.09 35 3.09 46 3.09 30 3.09 26 3.09 25 3.09 29 3.09 45 3.09
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32 0.375 0.751 0.500- 93 1.88 109 1.88 96 1.90 89 1.92 28 3.09 44 3.09 36 3.09 20 3.09
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16 3.09 48 3.09 25 3.09 45 3.09 29 3.09 46 3.09 30 3.09 26 3.09
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33 0.625 0.084 0.250- 103 1.87 97 1.90 99 1.91 115 1.91 45 3.09 61 3.09 53 3.09 37 3.09
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17 3.09 49 3.09 40 3.09 36 3.09 52 3.09 39 3.09 51 3.09 35 3.09
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34 0.625 0.417 0.750- 108 1.88 124 1.88 98 1.90 104 1.92 38 3.09 46 3.09 54 3.09 62 3.09
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18 3.09 50 3.09 59 3.09 43 3.09 39 3.09 60 3.09 44 3.09 40 3.09
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35 0.500 0.001 1.000- 102 1.86 99 1.90 90 1.90 106 1.90 23 3.09 39 3.09 19 3.09 51 3.09
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47 3.09 31 3.09 26 3.09 42 3.09 38 3.09 45 3.09 17 3.09 33 3.09
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36 0.500 0.001 0.500- 81 1.88 97 1.88 100 1.90 109 1.92 24 3.09 40 3.09 32 3.09 48 3.09
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20 3.09 52 3.09 45 3.09 17 3.09 33 3.09 42 3.09 26 3.09 38 3.09
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37 0.500 0.334 0.250- 107 1.87 101 1.90 103 1.91 87 1.91 25 3.09 41 3.09 33 3.09 17 3.09
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21 3.09 53 3.09 44 3.09 40 3.09 24 3.09 43 3.09 39 3.09 23 3.09
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38 0.500 0.167 0.750- 88 1.88 104 1.88 102 1.90 100 1.92 18 3.09 26 3.09 34 3.09 42 3.09
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22 3.09 54 3.09 23 3.09 39 3.09 35 3.09 24 3.09 40 3.09 36 3.09
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39 0.625 0.251 1.000- 98 1.86 103 1.90 102 1.90 118 1.90 35 3.09 51 3.09 43 3.09 59 3.09
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55 3.09 23 3.09 38 3.09 54 3.09 34 3.09 33 3.09 53 3.09 37 3.09
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40 0.625 0.251 0.500- 101 1.88 117 1.88 104 1.90 97 1.92 36 3.09 52 3.09 44 3.09 60 3.09
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56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 38 3.09 54 3.09 34 3.09
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41 0.625 0.584 0.250- 111 1.87 105 1.90 107 1.91 123 1.91 37 3.09 45 3.09 53 3.09 61 3.09
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57 3.09 25 3.09 48 3.09 60 3.09 44 3.09 47 3.09 43 3.09 59 3.09
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42 0.625 0.917 0.750- 100 1.88 116 1.88 106 1.90 112 1.92 38 3.09 46 3.09 54 3.09 62 3.09
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58 3.09 26 3.09 51 3.09 35 3.09 47 3.09 52 3.09 36 3.09 48 3.09
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43 0.500 0.501 1.000- 110 1.86 107 1.90 82 1.90 98 1.90 23 3.09 31 3.09 39 3.09 47 3.09
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27 3.09 59 3.09 34 3.09 18 3.09 46 3.09 37 3.09 41 3.09 25 3.09
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44 0.500 0.501 0.500- 89 1.88 105 1.88 108 1.90 101 1.92 24 3.09 32 3.09 40 3.09 48 3.09
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28 3.09 60 3.09 37 3.09 25 3.09 41 3.09 34 3.09 18 3.09 46 3.09
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45 0.500 0.834 0.250- 99 1.87 109 1.90 95 1.91 111 1.91 17 3.09 33 3.09 25 3.09 41 3.09
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29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 35 3.09 31 3.09 47 3.09
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46 0.500 0.667 0.750- 96 1.88 112 1.88 110 1.90 108 1.92 18 3.09 26 3.09 34 3.09 42 3.09
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30 3.09 62 3.09 47 3.09 31 3.09 43 3.09 48 3.09 32 3.09 44 3.09
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47 0.625 0.751 1.000- 106 1.86 111 1.90 110 1.90 126 1.90 43 3.09 59 3.09 31 3.09 63 3.09
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35 3.09 51 3.09 62 3.09 46 3.09 42 3.09 41 3.09 45 3.09 61 3.09
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48 0.625 0.751 0.500- 109 1.88 125 1.88 112 1.90 105 1.92 44 3.09 60 3.09 52 3.09 36 3.09
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32 3.09 64 3.09 41 3.09 61 3.09 45 3.09 62 3.09 46 3.09 42 3.09
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49 0.875 0.084 0.250- 119 1.87 113 1.90 115 1.91 67 1.91 13 3.09 61 3.09 5 3.09 53 3.09
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1 3.09 33 3.09 56 3.09 4 3.09 52 3.09 55 3.09 3 3.09 51 3.09
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50 0.875 0.417 0.750- 124 1.88 76 1.88 114 1.90 120 1.92 6 3.09 14 3.09 54 3.09 62 3.09
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2 3.09 34 3.09 11 3.09 59 3.09 55 3.09 12 3.09 60 3.09 56 3.09
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51 0.750 0.001 1.000- 118 1.86 115 1.90 106 1.90 122 1.90 39 3.09 55 3.09 3 3.09 35 3.09
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47 3.09 63 3.09 58 3.09 42 3.09 54 3.09 61 3.09 49 3.09 33 3.09
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52 0.750 0.001 0.500- 97 1.88 113 1.88 116 1.90 125 1.92 40 3.09 56 3.09 48 3.09 64 3.09
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4 3.09 36 3.09 61 3.09 49 3.09 33 3.09 42 3.09 58 3.09 54 3.09
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53 0.750 0.334 0.250- 123 1.87 117 1.90 119 1.91 103 1.91 41 3.09 57 3.09 49 3.09 33 3.09
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5 3.09 37 3.09 60 3.09 40 3.09 56 3.09 59 3.09 39 3.09 55 3.09
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54 0.750 0.167 0.750- 104 1.88 120 1.88 118 1.90 116 1.92 34 3.09 42 3.09 50 3.09 58 3.09
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6 3.09 38 3.09 55 3.09 39 3.09 51 3.09 56 3.09 40 3.09 52 3.09
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55 0.875 0.251 1.000- 114 1.86 119 1.90 118 1.90 70 1.90 3 3.09 51 3.09 11 3.09 59 3.09
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7 3.09 39 3.09 6 3.09 54 3.09 50 3.09 49 3.09 5 3.09 53 3.09
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56 0.875 0.251 0.500- 117 1.88 69 1.88 120 1.90 113 1.92 4 3.09 52 3.09 12 3.09 60 3.09
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8 3.09 40 3.09 49 3.09 5 3.09 53 3.09 6 3.09 54 3.09 50 3.09
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57 0.875 0.584 0.250- 127 1.87 121 1.90 123 1.91 75 1.91 5 3.09 13 3.09 53 3.09 61 3.09
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9 3.09 41 3.09 64 3.09 12 3.09 60 3.09 63 3.09 11 3.09 59 3.09
|
|
58 0.875 0.917 0.750- 116 1.88 68 1.88 122 1.90 128 1.92 6 3.09 14 3.09 54 3.09 62 3.09
|
|
10 3.09 42 3.09 3 3.09 51 3.09 63 3.09 4 3.09 52 3.09 64 3.09
|
|
59 0.750 0.501 1.000- 126 1.86 123 1.90 98 1.90 114 1.90 39 3.09 47 3.09 55 3.09 63 3.09
|
|
11 3.09 43 3.09 34 3.09 50 3.09 62 3.09 53 3.09 41 3.09 57 3.09
|
|
60 0.750 0.501 0.500- 105 1.88 121 1.88 124 1.90 117 1.92 40 3.09 48 3.09 56 3.09 64 3.09
|
|
12 3.09 44 3.09 53 3.09 57 3.09 41 3.09 34 3.09 50 3.09 62 3.09
|
|
61 0.750 0.834 0.250- 115 1.87 125 1.90 111 1.91 127 1.91 33 3.09 49 3.09 41 3.09 57 3.09
|
|
13 3.09 45 3.09 52 3.09 48 3.09 64 3.09 51 3.09 63 3.09 47 3.09
|
|
62 0.750 0.667 0.750- 112 1.88 128 1.88 126 1.90 124 1.92 34 3.09 42 3.09 50 3.09 58 3.09
|
|
14 3.09 46 3.09 47 3.09 63 3.09 59 3.09 48 3.09 64 3.09 60 3.09
|
|
63 0.875 0.751 1.000- 122 1.86 127 1.90 126 1.90 78 1.90 11 3.09 59 3.09 47 3.09 15 3.09
|
|
3 3.09 51 3.09 14 3.09 62 3.09 58 3.09 57 3.09 13 3.09 61 3.09
|
|
64 0.875 0.751 0.500- 125 1.88 77 1.88 128 1.90 121 1.92 12 3.09 60 3.09 4 3.09 52 3.09
|
|
16 3.09 48 3.09 57 3.09 13 3.09 61 3.09 14 3.09 62 3.09 58 3.09
|
|
65 0.125 0.082 0.438- 20 1.88 4 1.88 1 1.90 8 1.92
|
|
66 0.125 0.415 0.938- 7 1.86 2 1.90 27 1.90 11 1.90
|
|
67 0.000 0.998 0.187- 13 1.87 3 1.90 1 1.91 49 1.91
|
|
68 0.000 0.998 0.687- 10 1.88 58 1.88 4 1.90 6 1.92
|
|
69 0.000 0.332 0.438- 8 1.88 56 1.88 5 1.90 12 1.92
|
|
70 0.000 0.165 0.938- 3 1.86 6 1.90 7 1.90 55 1.90
|
|
71 0.125 0.248 0.187- 1 1.87 7 1.90 21 1.91 5 1.91
|
|
72 0.125 0.248 0.687- 22 1.88 6 1.88 8 1.90 2 1.92
|
|
73 0.125 0.582 0.438- 28 1.88 12 1.88 9 1.90 16 1.92
|
|
74 0.125 0.915 0.938- 15 1.86 10 1.90 19 1.90 3 1.90
|
|
75 0.000 0.498 0.187- 5 1.87 11 1.90 9 1.91 57 1.91
|
|
76 0.000 0.498 0.687- 2 1.88 50 1.88 12 1.90 14 1.92
|
|
77 0.000 0.832 0.438- 16 1.88 64 1.88 13 1.90 4 1.92
|
|
78 0.000 0.665 0.938- 11 1.86 14 1.90 15 1.90 63 1.90
|
|
79 0.125 0.748 0.187- 9 1.87 15 1.90 29 1.91 13 1.91
|
|
80 0.125 0.748 0.687- 30 1.88 14 1.88 16 1.90 10 1.92
|
|
81 0.375 0.082 0.438- 20 1.88 36 1.88 17 1.90 24 1.92
|
|
82 0.375 0.415 0.938- 23 1.86 18 1.90 27 1.90 43 1.90
|
|
83 0.250 0.998 0.187- 29 1.87 19 1.90 1 1.91 17 1.91
|
|
84 0.250 0.998 0.687- 10 1.88 26 1.88 20 1.90 22 1.92
|
|
85 0.250 0.332 0.438- 8 1.88 24 1.88 21 1.90 28 1.92
|
|
86 0.250 0.165 0.938- 19 1.86 22 1.90 7 1.90 23 1.90
|
|
87 0.375 0.248 0.187- 17 1.87 23 1.90 21 1.91 37 1.91
|
|
88 0.375 0.248 0.687- 22 1.88 38 1.88 24 1.90 18 1.92
|
|
89 0.375 0.582 0.438- 28 1.88 44 1.88 25 1.90 32 1.92
|
|
90 0.375 0.915 0.938- 31 1.86 26 1.90 19 1.90 35 1.90
|
|
91 0.250 0.498 0.187- 21 1.87 27 1.90 25 1.91 9 1.91
|
|
92 0.250 0.498 0.687- 2 1.88 18 1.88 28 1.90 30 1.92
|
|
93 0.250 0.832 0.438- 16 1.88 32 1.88 29 1.90 20 1.92
|
|
94 0.250 0.665 0.938- 27 1.86 30 1.90 15 1.90 31 1.90
|
|
95 0.375 0.748 0.187- 25 1.87 31 1.90 29 1.91 45 1.91
|
|
96 0.375 0.748 0.687- 30 1.88 46 1.88 32 1.90 26 1.92
|
|
97 0.625 0.082 0.438- 36 1.88 52 1.88 33 1.90 40 1.92
|
|
98 0.625 0.415 0.938- 39 1.86 34 1.90 43 1.90 59 1.90
|
|
99 0.500 0.998 0.187- 45 1.87 35 1.90 17 1.91 33 1.91
|
|
100 0.500 0.998 0.687- 26 1.88 42 1.88 36 1.90 38 1.92
|
|
101 0.500 0.332 0.438- 24 1.88 40 1.88 37 1.90 44 1.92
|
|
102 0.500 0.165 0.938- 35 1.86 38 1.90 23 1.90 39 1.90
|
|
103 0.625 0.248 0.187- 33 1.87 39 1.90 37 1.91 53 1.91
|
|
104 0.625 0.248 0.687- 38 1.88 54 1.88 40 1.90 34 1.92
|
|
105 0.625 0.582 0.438- 44 1.88 60 1.88 41 1.90 48 1.92
|
|
106 0.625 0.915 0.938- 47 1.86 42 1.90 35 1.90 51 1.90
|
|
107 0.500 0.498 0.187- 37 1.87 43 1.90 41 1.91 25 1.91
|
|
108 0.500 0.498 0.687- 18 1.88 34 1.88 44 1.90 46 1.92
|
|
109 0.500 0.832 0.438- 32 1.88 48 1.88 45 1.90 36 1.92
|
|
110 0.500 0.665 0.938- 43 1.86 46 1.90 31 1.90 47 1.90
|
|
111 0.625 0.748 0.187- 41 1.87 47 1.90 45 1.91 61 1.91
|
|
112 0.625 0.748 0.687- 46 1.88 62 1.88 48 1.90 42 1.92
|
|
113 0.875 0.082 0.438- 4 1.88 52 1.88 49 1.90 56 1.92
|
|
114 0.875 0.415 0.938- 55 1.86 50 1.90 11 1.90 59 1.90
|
|
115 0.750 0.998 0.187- 61 1.87 51 1.90 33 1.91 49 1.91
|
|
116 0.750 0.998 0.687- 42 1.88 58 1.88 52 1.90 54 1.92
|
|
117 0.750 0.332 0.438- 40 1.88 56 1.88 53 1.90 60 1.92
|
|
118 0.750 0.165 0.938- 51 1.86 54 1.90 39 1.90 55 1.90
|
|
119 0.875 0.248 0.187- 49 1.87 55 1.90 5 1.91 53 1.91
|
|
120 0.875 0.248 0.687- 6 1.88 54 1.88 56 1.90 50 1.92
|
|
121 0.875 0.582 0.438- 12 1.88 60 1.88 57 1.90 64 1.92
|
|
122 0.875 0.915 0.938- 63 1.86 58 1.90 3 1.90 51 1.90
|
|
123 0.750 0.498 0.187- 53 1.87 59 1.90 57 1.91 41 1.91
|
|
124 0.750 0.498 0.687- 34 1.88 50 1.88 60 1.90 62 1.92
|
|
125 0.750 0.832 0.438- 48 1.88 64 1.88 61 1.90 52 1.92
|
|
126 0.750 0.665 0.938- 59 1.86 62 1.90 47 1.90 63 1.90
|
|
127 0.875 0.748 0.187- 57 1.87 63 1.90 13 1.91 61 1.91
|
|
128 0.875 0.748 0.687- 14 1.88 62 1.88 64 1.90 58 1.92
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.125000000 0.084128700 0.249905000
|
|
0.125000000 0.417462000 0.749906000
|
|
1.000000000 0.000770000 0.999848000
|
|
1.000000000 0.000769339 0.499848000
|
|
1.000000000 0.334129000 0.249905000
|
|
1.000000000 0.167462000 0.749906000
|
|
0.125000000 0.250769000 0.999848000
|
|
0.125000000 0.250769000 0.499848000
|
|
0.125000000 0.584129000 0.249905000
|
|
0.125000000 0.917462000 0.749906000
|
|
1.000000000 0.500769000 0.999848000
|
|
1.000000000 0.500769000 0.499848000
|
|
1.000000000 0.834129000 0.249905000
|
|
1.000000000 0.667462000 0.749906000
|
|
0.125000000 0.750769000 0.999848000
|
|
0.125000000 0.750769000 0.499848000
|
|
0.375000000 0.084128700 0.249905000
|
|
0.375000000 0.417462000 0.749906000
|
|
0.250000000 0.000770000 0.999848000
|
|
0.250000000 0.000769339 0.499848000
|
|
0.250000000 0.334129000 0.249905000
|
|
0.250000000 0.167462000 0.749906000
|
|
0.375000000 0.250769000 0.999848000
|
|
0.375000000 0.250769000 0.499848000
|
|
0.375000000 0.584129000 0.249905000
|
|
0.375000000 0.917462000 0.749906000
|
|
0.250000000 0.500769000 0.999848000
|
|
0.250000000 0.500769000 0.499848000
|
|
0.250000000 0.834129000 0.249905000
|
|
0.250000000 0.667462000 0.749906000
|
|
0.375000000 0.750769000 0.999848000
|
|
0.375000000 0.750769000 0.499848000
|
|
0.625000000 0.084128700 0.249905000
|
|
0.625000000 0.417462000 0.749906000
|
|
0.500000000 0.000770000 0.999848000
|
|
0.500000000 0.000769339 0.499848000
|
|
0.500000000 0.334129000 0.249905000
|
|
0.500000000 0.167462000 0.749906000
|
|
0.625000000 0.250769000 0.999848000
|
|
0.625000000 0.250769000 0.499848000
|
|
0.625000000 0.584129000 0.249905000
|
|
0.625000000 0.917462000 0.749906000
|
|
0.500000000 0.500769000 0.999848000
|
|
0.500000000 0.500769000 0.499848000
|
|
0.500000000 0.834129000 0.249905000
|
|
0.500000000 0.667462000 0.749906000
|
|
0.625000000 0.750769000 0.999848000
|
|
0.625000000 0.750769000 0.499848000
|
|
0.875000000 0.084128700 0.249905000
|
|
0.875000000 0.417462000 0.749906000
|
|
0.750000000 0.000770000 0.999848000
|
|
0.750000000 0.000769339 0.499848000
|
|
0.750000000 0.334129000 0.249905000
|
|
0.750000000 0.167462000 0.749906000
|
|
0.875000000 0.250769000 0.999848000
|
|
0.875000000 0.250769000 0.499848000
|
|
0.875000000 0.584129000 0.249905000
|
|
0.875000000 0.917462000 0.749906000
|
|
0.750000000 0.500769000 0.999848000
|
|
0.750000000 0.500769000 0.499848000
|
|
0.750000000 0.834129000 0.249905000
|
|
0.750000000 0.667462000 0.749906000
|
|
0.875000000 0.750769000 0.999848000
|
|
0.875000000 0.750769000 0.499848000
|
|
0.125000000 0.081544800 0.437941000
|
|
0.125000000 0.414878000 0.937940000
|
|
0.000000000 0.998130000 0.187296000
|
|
0.000000000 0.998130380 0.687295000
|
|
0.000000000 0.331545000 0.437941000
|
|
0.000000000 0.164878000 0.937940000
|
|
0.125000000 0.248130000 0.187296000
|
|
0.125000000 0.248130000 0.687295000
|
|
0.125000000 0.581545000 0.437941000
|
|
0.125000000 0.914878000 0.937940000
|
|
0.000000000 0.498130000 0.187296000
|
|
0.000000000 0.498130000 0.687295000
|
|
0.000000000 0.831545000 0.437941000
|
|
0.000000000 0.664878000 0.937940000
|
|
0.125000000 0.748130000 0.187296000
|
|
0.125000000 0.748130000 0.687295000
|
|
0.375000000 0.081544800 0.437941000
|
|
0.375000000 0.414878000 0.937940000
|
|
0.250000000 0.998130000 0.187296000
|
|
0.250000000 0.998130380 0.687295000
|
|
0.250000000 0.331545000 0.437941000
|
|
0.250000000 0.164878000 0.937940000
|
|
0.375000000 0.248130000 0.187296000
|
|
0.375000000 0.248130000 0.687295000
|
|
0.375000000 0.581545000 0.437941000
|
|
0.375000000 0.914878000 0.937940000
|
|
0.250000000 0.498130000 0.187296000
|
|
0.250000000 0.498130000 0.687295000
|
|
0.250000000 0.831545000 0.437941000
|
|
0.250000000 0.664878000 0.937940000
|
|
0.375000000 0.748130000 0.187296000
|
|
0.375000000 0.748130000 0.687295000
|
|
0.625000000 0.081544800 0.437941000
|
|
0.625000000 0.414878000 0.937940000
|
|
0.500000000 0.998130000 0.187296000
|
|
0.500000000 0.998130380 0.687295000
|
|
0.500000000 0.331545000 0.437941000
|
|
0.500000000 0.164878000 0.937940000
|
|
0.625000000 0.248130000 0.187296000
|
|
0.625000000 0.248130000 0.687295000
|
|
0.625000000 0.581545000 0.437941000
|
|
0.625000000 0.914878000 0.937940000
|
|
0.500000000 0.498130000 0.187296000
|
|
0.500000000 0.498130000 0.687295000
|
|
0.500000000 0.831545000 0.437941000
|
|
0.500000000 0.664878000 0.937940000
|
|
0.625000000 0.748130000 0.187296000
|
|
0.625000000 0.748130000 0.687295000
|
|
0.875000000 0.081544800 0.437941000
|
|
0.875000000 0.414878000 0.937940000
|
|
0.750000000 0.998130000 0.187296000
|
|
0.750000000 0.998130380 0.687295000
|
|
0.750000000 0.331545000 0.437941000
|
|
0.750000000 0.164878000 0.937940000
|
|
0.875000000 0.248130000 0.187296000
|
|
0.875000000 0.248130000 0.687295000
|
|
0.875000000 0.581545000 0.437941000
|
|
0.875000000 0.914878000 0.937940000
|
|
0.750000000 0.498130000 0.187296000
|
|
0.750000000 0.498130000 0.687295000
|
|
0.750000000 0.831545000 0.437941000
|
|
0.750000000 0.664878000 0.937940000
|
|
0.875000000 0.748130000 0.187296000
|
|
0.875000000 0.748130000 0.687295000
|
|
|
|
ion indices of the primitive-cell ions
|
|
primitive index ion index
|
|
1 1
|
|
2 2
|
|
3 3
|
|
4 4
|
|
5 5
|
|
6 6
|
|
7 7
|
|
8 8
|
|
9 9
|
|
10 10
|
|
11 11
|
|
12 12
|
|
13 13
|
|
14 14
|
|
15 15
|
|
16 16
|
|
17 17
|
|
18 18
|
|
19 19
|
|
20 20
|
|
21 21
|
|
22 22
|
|
23 23
|
|
24 24
|
|
25 25
|
|
26 26
|
|
27 27
|
|
28 28
|
|
29 29
|
|
30 30
|
|
31 31
|
|
32 32
|
|
33 33
|
|
34 34
|
|
35 35
|
|
36 36
|
|
37 37
|
|
38 38
|
|
39 39
|
|
40 40
|
|
41 41
|
|
42 42
|
|
43 43
|
|
44 44
|
|
45 45
|
|
46 46
|
|
47 47
|
|
48 48
|
|
49 49
|
|
50 50
|
|
51 51
|
|
52 52
|
|
53 53
|
|
54 54
|
|
55 55
|
|
56 56
|
|
57 57
|
|
58 58
|
|
59 59
|
|
60 60
|
|
61 61
|
|
62 62
|
|
63 63
|
|
64 64
|
|
65 65
|
|
66 66
|
|
67 67
|
|
68 68
|
|
69 69
|
|
70 70
|
|
71 71
|
|
72 72
|
|
73 73
|
|
74 74
|
|
75 75
|
|
76 76
|
|
77 77
|
|
78 78
|
|
79 79
|
|
80 80
|
|
81 81
|
|
82 82
|
|
83 83
|
|
84 84
|
|
85 85
|
|
86 86
|
|
87 87
|
|
88 88
|
|
89 89
|
|
90 90
|
|
91 91
|
|
92 92
|
|
93 93
|
|
94 94
|
|
95 95
|
|
96 96
|
|
97 97
|
|
98 98
|
|
99 99
|
|
100 100
|
|
101 101
|
|
102 102
|
|
103 103
|
|
104 104
|
|
105 105
|
|
106 106
|
|
107 107
|
|
108 108
|
|
109 109
|
|
110 110
|
|
111 111
|
|
112 112
|
|
113 113
|
|
114 114
|
|
115 115
|
|
116 116
|
|
117 117
|
|
118 118
|
|
119 119
|
|
120 120
|
|
121 121
|
|
122 122
|
|
123 123
|
|
124 124
|
|
125 125
|
|
126 126
|
|
127 127
|
|
128 128
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
KPOINTS: some comment make VASP happy
|
|
|
|
Automatic generation of k-mesh.
|
|
Grid dimensions read from file:
|
|
generate k-points for: 3 3 3
|
|
|
|
Generating k-lattice:
|
|
|
|
Cartesian coordinates Fractional coordinates (reciprocal lattice)
|
|
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
|
|
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
|
|
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
|
|
|
|
Length of vectors
|
|
0.026985746 0.031160511 0.032971308
|
|
|
|
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
Subroutine IBZKPT returns following result:
|
|
===========================================
|
|
|
|
Found 14 irreducible k-points:
|
|
|
|
Following reciprocal coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.333333 0.000000 0.000000 2.000000
|
|
0.000000 0.333333 0.000000 2.000000
|
|
0.333333 0.333333 0.000000 2.000000
|
|
-0.333333 0.333333 0.000000 2.000000
|
|
0.000000 0.000000 0.333333 2.000000
|
|
0.333333 0.000000 0.333333 2.000000
|
|
-0.333333 0.000000 0.333333 2.000000
|
|
0.000000 0.333333 0.333333 2.000000
|
|
0.000000 -0.333333 0.333333 2.000000
|
|
0.333333 0.333333 0.333333 2.000000
|
|
-0.333333 -0.333333 0.333333 2.000000
|
|
-0.333333 0.333333 -0.333333 2.000000
|
|
0.333333 -0.333333 -0.333333 2.000000
|
|
|
|
Following cartesian coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.026986 0.000000 0.000000 2.000000
|
|
0.000000 0.031161 0.000000 2.000000
|
|
0.026986 0.031161 0.000000 2.000000
|
|
-0.026986 0.031161 0.000000 2.000000
|
|
0.000000 0.000000 0.032971 2.000000
|
|
0.026986 0.000000 0.032971 2.000000
|
|
-0.026986 0.000000 0.032971 2.000000
|
|
0.000000 0.031161 0.032971 2.000000
|
|
0.000000 -0.031161 0.032971 2.000000
|
|
0.026986 0.031161 0.032971 2.000000
|
|
-0.026986 -0.031161 0.032971 2.000000
|
|
-0.026986 0.031161 -0.032971 2.000000
|
|
0.026986 -0.031161 -0.032971 2.000000
|
|
|
|
|
|
Subroutine IBZKPT_HF returns following result:
|
|
==============================================
|
|
|
|
Found 27 k-points in 1st BZ
|
|
the following 27 k-points will be used (e.g. in the exchange kernel)
|
|
Following reciprocal coordinates: # in IRBZ
|
|
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
|
|
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
|
|
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
|
|
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
|
|
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
|
|
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
|
|
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
|
|
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
|
|
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
|
|
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
|
|
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
|
|
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
|
|
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
|
|
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
|
|
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
|
|
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
|
|
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
|
|
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
|
|
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
|
|
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
|
|
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
|
|
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
|
|
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
|
|
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
|
|
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
|
|
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
|
|
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Dimension of arrays:
|
|
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
|
|
number of dos NEDOS = 301 number of ions NIONS = 128
|
|
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
|
|
total plane-waves NPLWV = 411600
|
|
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
|
|
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
|
|
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
|
|
support grid NGXF= 168 NGYF= 140 NGZF= 140
|
|
ions per type = 64 64
|
|
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
|
|
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
|
|
|
|
SYSTEM = unknown system
|
|
POSCAR = some random comment to make VASP happy
|
|
|
|
Startparameter for this run:
|
|
NWRITE = 2 write-flag & timer
|
|
PREC = accura normal or accurate (medium, high low for compatibility)
|
|
ISTART = 1 job : 0-new 1-cont 2-samecut
|
|
ICHARG = 0 charge: 1-file 2-atom 10-const
|
|
ISPIN = 1 spin polarized calculation?
|
|
LNONCOLLINEAR = F non collinear calculations
|
|
LSORBIT = F spin-orbit coupling
|
|
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
|
LASPH = F aspherical Exc in radial PAW
|
|
Electronic Relaxation 1
|
|
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
|
|
ENINI = 400.0 initial cutoff
|
|
ENAUG = 644.9 eV augmentation charge cutoff
|
|
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
|
|
EDIFF = 0.1E-08 stopping-criterion for ELM
|
|
LREAL = F real-space projection
|
|
NLSPLINE = F spline interpolate recip. space projectors
|
|
LCOMPAT= F compatible to vasp.4.4
|
|
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
|
LMAXPAW = -100 max onsite density
|
|
LMAXMIX = 2 max onsite mixed and CHGCAR
|
|
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
|
ROPT = 0.00000 0.00000
|
|
Ionic relaxation
|
|
EDIFFG = 0.1E-07 stopping-criterion for IOM
|
|
NSW = 0 number of steps for IOM
|
|
NBLOCK = 1; KBLOCK = 1 inner block; outer block
|
|
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
|
|
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
|
|
ISIF = 3 stress and relaxation
|
|
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
|
|
ISYM = 0 0-nonsym 1-usesym 2-fastsym
|
|
LCORR = T Harris-Foulkes like correction to forces
|
|
|
|
POTIM = 0.5000 time-step for ionic-motion
|
|
TEIN = 0.0 initial temperature
|
|
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
|
SMASS = -3.00 Nose mass-parameter (am)
|
|
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
|
|
SCALEE = 1.0000 scale energy and forces
|
|
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
|
|
PSTRESS= 0.0 pullay stress
|
|
|
|
Mass of Ions in am
|
|
POMASS = 28.09 12.01
|
|
Ionic Valenz
|
|
ZVAL = 4.00 4.00
|
|
Atomic Wigner-Seitz radii
|
|
RWIGS = -1.00 -1.00
|
|
virtual crystal weights
|
|
VCA = 1.00 1.00
|
|
NELECT = 512.0000 total number of electrons
|
|
NUPDOWN= -1.0000 fix difference up-down
|
|
|
|
DOS related values:
|
|
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
|
EFERMI = 0.00; METHOD = LEGACY
|
|
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
|
|
|
|
Electronic relaxation 2 (details)
|
|
IALGO = 38 algorithm
|
|
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
LSUBROT= F optimize rotation matrix (better conditioning)
|
|
TURBO = 0 0=normal 1=particle mesh
|
|
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
|
NREBOOT = 0 no. of reboots
|
|
NMIN = 0 reboot dimension
|
|
EREF = 0.00 reference energy to select bands
|
|
IMIX = 4 mixing-type and parameters
|
|
AMIX = 0.40; BMIX = 1.00
|
|
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
|
AMIN = 0.10
|
|
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
|
|
|
|
Intra band minimization:
|
|
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
|
|
EBREAK = 0.78E-12 absolut break condition
|
|
DEPER = 0.30 relativ break condition
|
|
|
|
TIME = 0.40 timestep for ELM
|
|
|
|
volume/ion in A,a.u. = 10.44 70.43
|
|
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
|
|
Thomas-Fermi vector in A = 2.325285
|
|
|
|
Write flags
|
|
LWAVE = F write WAVECAR
|
|
LDOWNSAMPLE = F k-point downsampling of WAVECAR
|
|
LCHARG = F write CHGCAR
|
|
LVTOT = F write LOCPOT, total local potential
|
|
LVHAR = F write LOCPOT, Hartree potential only
|
|
LELF = F write electronic localiz. function (ELF)
|
|
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
|
|
|
|
|
|
Dipole corrections
|
|
LMONO = F monopole corrections only (constant potential shift)
|
|
LDIPOL = F correct potential (dipole corrections)
|
|
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
|
EPSILON= 1.0000000 bulk dielectric constant
|
|
|
|
Exchange correlation treatment:
|
|
GGA = -- GGA type
|
|
LEXCH = 8 internal setting for exchange type
|
|
LIBXC = F Libxc
|
|
VOSKOWN = 1 Vosko Wilk Nusair interpolation
|
|
LHFCALC = F Hartree Fock is set to
|
|
LHFONE = F Hartree Fock one center treatment
|
|
AEXX = 0.0000 exact exchange contribution
|
|
|
|
Linear response parameters
|
|
LEPSILON= T determine dielectric tensor
|
|
LRPA = F only Hartree local field effects (RPA)
|
|
LNABLA = F use nabla operator in PAW spheres
|
|
LVEL = F velocity operator in full k-point grid
|
|
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
|
OMEGAMAX= -1.0 maximum frequency
|
|
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
|
|
RTIME = -0.100 relaxation time in fs
|
|
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
|
|
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
|
|
|
|
Optional k-point grid parameters
|
|
LKPOINTS_OPT = F use optional k-point grid
|
|
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
|
|
|
|
Orbital magnetization related:
|
|
ORBITALMAG= F switch on orbital magnetization
|
|
LCHIMAG = F perturbation theory with respect to B field
|
|
DQ = 0.001000 dq finite difference perturbation B field
|
|
LLRAUG = F two centre corrections for induced B field
|
|
LBONE = F B-component reconstruction in AE one-centre
|
|
LVGVCALC = T calculate vGv susceptibility
|
|
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
|
|
|
|
Random number generation:
|
|
RANDOM_GENERATOR = DEFAULT
|
|
PCG_SEED = not used
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Static calculation
|
|
charge density and potential will be updated during run
|
|
non-spin polarized calculation
|
|
Variant of blocked Davidson
|
|
Davidson routine will perform the subspace rotation
|
|
perform sub-space diagonalisation
|
|
after iterative eigenvector-optimisation
|
|
modified Broyden-mixing scheme, WC = 100.0
|
|
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
|
Hartree-type preconditioning will be used
|
|
using additional bands 65
|
|
reciprocal scheme for non local part
|
|
use partial core corrections
|
|
calculate Harris-corrections to forces
|
|
(improved forces if not selfconsistent)
|
|
use gradient corrections
|
|
use of overlap-Matrix (Vanderbilt PP)
|
|
Gauss-broadening in eV SIGMA = 0.20
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
|
|
old parameters found on file WAVECAR:
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1325.19
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
|
|
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
|
|
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
|
|
|
|
length of vectors
|
|
|
|
|
|
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.02698575 0.00000000 0.00000000 0.074
|
|
0.00000000 0.03116051 0.00000000 0.074
|
|
0.02698575 0.03116051 0.00000000 0.074
|
|
-0.02698575 0.03116051 0.00000000 0.074
|
|
0.00000000 0.00000000 0.03297131 0.074
|
|
0.02698575 0.00000000 0.03297131 0.074
|
|
-0.02698575 0.00000000 0.03297131 0.074
|
|
0.00000000 0.03116051 0.03297131 0.074
|
|
0.00000000 -0.03116051 0.03297131 0.074
|
|
0.02698575 0.03116051 0.03297131 0.074
|
|
-0.02698575 -0.03116051 0.03297131 0.074
|
|
-0.02698575 0.03116051 -0.03297131 0.074
|
|
0.02698575 -0.03116051 -0.03297131 0.074
|
|
|
|
k-points in reciprocal lattice and weights: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.33333333 0.00000000 0.00000000 0.074
|
|
0.00000000 0.33333333 0.00000000 0.074
|
|
0.33333333 0.33333333 0.00000000 0.074
|
|
-0.33333333 0.33333333 0.00000000 0.074
|
|
0.00000000 0.00000000 0.33333333 0.074
|
|
0.33333333 0.00000000 0.33333333 0.074
|
|
-0.33333333 0.00000000 0.33333333 0.074
|
|
0.00000000 0.33333333 0.33333333 0.074
|
|
0.00000000 -0.33333333 0.33333333 0.074
|
|
0.33333333 0.33333333 0.33333333 0.074
|
|
-0.33333333 -0.33333333 0.33333333 0.074
|
|
-0.33333333 0.33333333 -0.33333333 0.074
|
|
0.33333333 -0.33333333 -0.33333333 0.074
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.12500000 0.08412870 0.24990500
|
|
0.12500000 0.41746200 0.74990600
|
|
1.00000000 0.00077000 0.99984800
|
|
1.00000000 0.00076934 0.49984800
|
|
1.00000000 0.33412900 0.24990500
|
|
1.00000000 0.16746200 0.74990600
|
|
0.12500000 0.25076900 0.99984800
|
|
0.12500000 0.25076900 0.49984800
|
|
0.12500000 0.58412900 0.24990500
|
|
0.12500000 0.91746200 0.74990600
|
|
1.00000000 0.50076900 0.99984800
|
|
1.00000000 0.50076900 0.49984800
|
|
1.00000000 0.83412900 0.24990500
|
|
1.00000000 0.66746200 0.74990600
|
|
0.12500000 0.75076900 0.99984800
|
|
0.12500000 0.75076900 0.49984800
|
|
0.37500000 0.08412870 0.24990500
|
|
0.37500000 0.41746200 0.74990600
|
|
0.25000000 0.00077000 0.99984800
|
|
0.25000000 0.00076934 0.49984800
|
|
0.25000000 0.33412900 0.24990500
|
|
0.25000000 0.16746200 0.74990600
|
|
0.37500000 0.25076900 0.99984800
|
|
0.37500000 0.25076900 0.49984800
|
|
0.37500000 0.58412900 0.24990500
|
|
0.37500000 0.91746200 0.74990600
|
|
0.25000000 0.50076900 0.99984800
|
|
0.25000000 0.50076900 0.49984800
|
|
0.25000000 0.83412900 0.24990500
|
|
0.25000000 0.66746200 0.74990600
|
|
0.37500000 0.75076900 0.99984800
|
|
0.37500000 0.75076900 0.49984800
|
|
0.62500000 0.08412870 0.24990500
|
|
0.62500000 0.41746200 0.74990600
|
|
0.50000000 0.00077000 0.99984800
|
|
0.50000000 0.00076934 0.49984800
|
|
0.50000000 0.33412900 0.24990500
|
|
0.50000000 0.16746200 0.74990600
|
|
0.62500000 0.25076900 0.99984800
|
|
0.62500000 0.25076900 0.49984800
|
|
0.62500000 0.58412900 0.24990500
|
|
0.62500000 0.91746200 0.74990600
|
|
0.50000000 0.50076900 0.99984800
|
|
0.50000000 0.50076900 0.49984800
|
|
0.50000000 0.83412900 0.24990500
|
|
0.50000000 0.66746200 0.74990600
|
|
0.62500000 0.75076900 0.99984800
|
|
0.62500000 0.75076900 0.49984800
|
|
0.87500000 0.08412870 0.24990500
|
|
0.87500000 0.41746200 0.74990600
|
|
0.75000000 0.00077000 0.99984800
|
|
0.75000000 0.00076934 0.49984800
|
|
0.75000000 0.33412900 0.24990500
|
|
0.75000000 0.16746200 0.74990600
|
|
0.87500000 0.25076900 0.99984800
|
|
0.87500000 0.25076900 0.49984800
|
|
0.87500000 0.58412900 0.24990500
|
|
0.87500000 0.91746200 0.74990600
|
|
0.75000000 0.50076900 0.99984800
|
|
0.75000000 0.50076900 0.49984800
|
|
0.75000000 0.83412900 0.24990500
|
|
0.75000000 0.66746200 0.74990600
|
|
0.87500000 0.75076900 0.99984800
|
|
0.87500000 0.75076900 0.49984800
|
|
0.12500000 0.08154480 0.43794100
|
|
0.12500000 0.41487800 0.93794000
|
|
0.00000000 0.99813000 0.18729600
|
|
0.00000000 0.99813038 0.68729500
|
|
0.00000000 0.33154500 0.43794100
|
|
0.00000000 0.16487800 0.93794000
|
|
0.12500000 0.24813000 0.18729600
|
|
0.12500000 0.24813000 0.68729500
|
|
0.12500000 0.58154500 0.43794100
|
|
0.12500000 0.91487800 0.93794000
|
|
0.00000000 0.49813000 0.18729600
|
|
0.00000000 0.49813000 0.68729500
|
|
0.00000000 0.83154500 0.43794100
|
|
0.00000000 0.66487800 0.93794000
|
|
0.12500000 0.74813000 0.18729600
|
|
0.12500000 0.74813000 0.68729500
|
|
0.37500000 0.08154480 0.43794100
|
|
0.37500000 0.41487800 0.93794000
|
|
0.25000000 0.99813000 0.18729600
|
|
0.25000000 0.99813038 0.68729500
|
|
0.25000000 0.33154500 0.43794100
|
|
0.25000000 0.16487800 0.93794000
|
|
0.37500000 0.24813000 0.18729600
|
|
0.37500000 0.24813000 0.68729500
|
|
0.37500000 0.58154500 0.43794100
|
|
0.37500000 0.91487800 0.93794000
|
|
0.25000000 0.49813000 0.18729600
|
|
0.25000000 0.49813000 0.68729500
|
|
0.25000000 0.83154500 0.43794100
|
|
0.25000000 0.66487800 0.93794000
|
|
0.37500000 0.74813000 0.18729600
|
|
0.37500000 0.74813000 0.68729500
|
|
0.62500000 0.08154480 0.43794100
|
|
0.62500000 0.41487800 0.93794000
|
|
0.50000000 0.99813000 0.18729600
|
|
0.50000000 0.99813038 0.68729500
|
|
0.50000000 0.33154500 0.43794100
|
|
0.50000000 0.16487800 0.93794000
|
|
0.62500000 0.24813000 0.18729600
|
|
0.62500000 0.24813000 0.68729500
|
|
0.62500000 0.58154500 0.43794100
|
|
0.62500000 0.91487800 0.93794000
|
|
0.50000000 0.49813000 0.18729600
|
|
0.50000000 0.49813000 0.68729500
|
|
0.50000000 0.83154500 0.43794100
|
|
0.50000000 0.66487800 0.93794000
|
|
0.62500000 0.74813000 0.18729600
|
|
0.62500000 0.74813000 0.68729500
|
|
0.87500000 0.08154480 0.43794100
|
|
0.87500000 0.41487800 0.93794000
|
|
0.75000000 0.99813000 0.18729600
|
|
0.75000000 0.99813038 0.68729500
|
|
0.75000000 0.33154500 0.43794100
|
|
0.75000000 0.16487800 0.93794000
|
|
0.87500000 0.24813000 0.18729600
|
|
0.87500000 0.24813000 0.68729500
|
|
0.87500000 0.58154500 0.43794100
|
|
0.87500000 0.91487800 0.93794000
|
|
0.75000000 0.49813000 0.18729600
|
|
0.75000000 0.49813000 0.68729500
|
|
0.75000000 0.83154500 0.43794100
|
|
0.75000000 0.66487800 0.93794000
|
|
0.87500000 0.74813000 0.18729600
|
|
0.87500000 0.74813000 0.68729500
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.54402500 0.89994994 2.52648957
|
|
1.54402500 4.46571625 7.58139968
|
|
12.35220000 0.00823692 10.10826331
|
|
12.35220000 0.00822985 5.05336331
|
|
12.35220000 3.57427815 2.52648957
|
|
12.35220000 1.79139125 7.58139968
|
|
1.54402500 2.68255122 10.10826331
|
|
1.54402500 2.68255122 5.05336331
|
|
1.54402500 6.24860315 2.52648957
|
|
1.54402500 9.81436625 7.58139968
|
|
12.35220000 5.35687622 10.10826331
|
|
12.35220000 5.35687622 5.05336331
|
|
12.35220000 8.92292815 2.52648957
|
|
12.35220000 7.14004125 7.58139968
|
|
1.54402500 8.03120122 10.10826331
|
|
1.54402500 8.03120122 5.05336331
|
|
4.63207500 0.89994994 2.52648957
|
|
4.63207500 4.46571625 7.58139968
|
|
3.08805000 0.00823692 10.10826331
|
|
3.08805000 0.00822985 5.05336331
|
|
3.08805000 3.57427815 2.52648957
|
|
3.08805000 1.79139125 7.58139968
|
|
4.63207500 2.68255122 10.10826331
|
|
4.63207500 2.68255122 5.05336331
|
|
4.63207500 6.24860315 2.52648957
|
|
4.63207500 9.81436625 7.58139968
|
|
3.08805000 5.35687622 10.10826331
|
|
3.08805000 5.35687622 5.05336331
|
|
3.08805000 8.92292815 2.52648957
|
|
3.08805000 7.14004125 7.58139968
|
|
4.63207500 8.03120122 10.10826331
|
|
4.63207500 8.03120122 5.05336331
|
|
7.72012500 0.89994994 2.52648957
|
|
7.72012500 4.46571625 7.58139968
|
|
6.17610000 0.00823692 10.10826331
|
|
6.17610000 0.00822985 5.05336331
|
|
6.17610000 3.57427815 2.52648957
|
|
6.17610000 1.79139125 7.58139968
|
|
7.72012500 2.68255122 10.10826331
|
|
7.72012500 2.68255122 5.05336331
|
|
7.72012500 6.24860315 2.52648957
|
|
7.72012500 9.81436625 7.58139968
|
|
6.17610000 5.35687622 10.10826331
|
|
6.17610000 5.35687622 5.05336331
|
|
6.17610000 8.92292815 2.52648957
|
|
6.17610000 7.14004125 7.58139968
|
|
7.72012500 8.03120122 10.10826331
|
|
7.72012500 8.03120122 5.05336331
|
|
10.80817500 0.89994994 2.52648957
|
|
10.80817500 4.46571625 7.58139968
|
|
9.26415000 0.00823692 10.10826331
|
|
9.26415000 0.00822985 5.05336331
|
|
9.26415000 3.57427815 2.52648957
|
|
9.26415000 1.79139125 7.58139968
|
|
10.80817500 2.68255122 10.10826331
|
|
10.80817500 2.68255122 5.05336331
|
|
10.80817500 6.24860315 2.52648957
|
|
10.80817500 9.81436625 7.58139968
|
|
9.26415000 5.35687622 10.10826331
|
|
9.26415000 5.35687622 5.05336331
|
|
9.26415000 8.92292815 2.52648957
|
|
9.26415000 7.14004125 7.58139968
|
|
10.80817500 8.03120122 10.10826331
|
|
10.80817500 8.03120122 5.05336331
|
|
1.54402500 0.87230919 4.42749592
|
|
1.54402500 4.43807443 9.48238581
|
|
0.00000000 10.67729605 1.89352510
|
|
0.00000000 10.67730011 6.94841499
|
|
0.00000000 3.54663633 4.42749592
|
|
0.00000000 1.76374943 9.48238581
|
|
1.54402500 2.65432105 1.89352510
|
|
1.54402500 2.65432105 6.94841499
|
|
1.54402500 6.22096133 4.42749592
|
|
1.54402500 9.78672443 9.48238581
|
|
0.00000000 5.32864605 1.89352510
|
|
0.00000000 5.32864605 6.94841499
|
|
0.00000000 8.89528633 4.42749592
|
|
0.00000000 7.11239943 9.48238581
|
|
1.54402500 8.00297105 1.89352510
|
|
1.54402500 8.00297105 6.94841499
|
|
4.63207500 0.87230919 4.42749592
|
|
4.63207500 4.43807443 9.48238581
|
|
3.08805000 10.67729605 1.89352510
|
|
3.08805000 10.67730011 6.94841499
|
|
3.08805000 3.54663633 4.42749592
|
|
3.08805000 1.76374943 9.48238581
|
|
4.63207500 2.65432105 1.89352510
|
|
4.63207500 2.65432105 6.94841499
|
|
4.63207500 6.22096133 4.42749592
|
|
4.63207500 9.78672443 9.48238581
|
|
3.08805000 5.32864605 1.89352510
|
|
3.08805000 5.32864605 6.94841499
|
|
3.08805000 8.89528633 4.42749592
|
|
3.08805000 7.11239943 9.48238581
|
|
4.63207500 8.00297105 1.89352510
|
|
4.63207500 8.00297105 6.94841499
|
|
7.72012500 0.87230919 4.42749592
|
|
7.72012500 4.43807443 9.48238581
|
|
6.17610000 10.67729605 1.89352510
|
|
6.17610000 10.67730011 6.94841499
|
|
6.17610000 3.54663633 4.42749592
|
|
6.17610000 1.76374943 9.48238581
|
|
7.72012500 2.65432105 1.89352510
|
|
7.72012500 2.65432105 6.94841499
|
|
7.72012500 6.22096133 4.42749592
|
|
7.72012500 9.78672443 9.48238581
|
|
6.17610000 5.32864605 1.89352510
|
|
6.17610000 5.32864605 6.94841499
|
|
6.17610000 8.89528633 4.42749592
|
|
6.17610000 7.11239943 9.48238581
|
|
7.72012500 8.00297105 1.89352510
|
|
7.72012500 8.00297105 6.94841499
|
|
10.80817500 0.87230919 4.42749592
|
|
10.80817500 4.43807443 9.48238581
|
|
9.26415000 10.67729605 1.89352510
|
|
9.26415000 10.67730011 6.94841499
|
|
9.26415000 3.54663633 4.42749592
|
|
9.26415000 1.76374943 9.48238581
|
|
10.80817500 2.65432105 1.89352510
|
|
10.80817500 2.65432105 6.94841499
|
|
10.80817500 6.22096133 4.42749592
|
|
10.80817500 9.78672443 9.48238581
|
|
9.26415000 5.32864605 1.89352510
|
|
9.26415000 5.32864605 6.94841499
|
|
9.26415000 8.89528633 4.42749592
|
|
9.26415000 7.11239943 9.48238581
|
|
10.80817500 8.00297105 1.89352510
|
|
10.80817500 8.00297105 6.94841499
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
|
|
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
|
|
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
|
|
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
|
|
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
|
|
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
|
|
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
|
|
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
|
|
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
|
|
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
|
|
|
|
maximum and minimum number of plane-waves per node : 24299 24247
|
|
|
|
maximum number of plane-waves: 24299
|
|
maximum index in each direction:
|
|
IXMAX= 20 IYMAX= 17 IZMAX= 16
|
|
IXMIN= -20 IYMIN= -17 IZMIN= -16
|
|
|
|
|
|
serial 3D FFT for wavefunctions
|
|
parallel 3D FFT for charge:
|
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
|
|
|
|
total amount of memory used by VASP MPI-rank0 2261005. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93308. kBytes
|
|
fftplans : 113644. kBytes
|
|
grid : 202836. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 1820824. kBytes
|
|
|
|
INWAV: cpu time 1.1183: real time 1.1189
|
|
Broyden mixing: mesh for mixing (old mesh)
|
|
NGX = 41 NGY = 35 NGZ = 33
|
|
(NGX =168 NGY =140 NGZ =140)
|
|
gives a total of 47355 points
|
|
|
|
charge density for first step will be calculated from the start-wavefunctions
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Maximum index for augmentation-charges 10028 (set IRDMAX)
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
initial charge from wavefunction
|
|
First call to EWALD: gamma= 0.161
|
|
Maximum number of real-space cells 3x 3x 3
|
|
Maximum number of reciprocal cells 3x 3x 3
|
|
|
|
FEWALD: cpu time 0.0757: real time 0.0757
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1569: real time 0.1570
|
|
SETDIJ: cpu time 0.0808: real time 0.0809
|
|
EDDAV: cpu time 87.8874: real time 87.9334
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 2.1962: real time 2.1975
|
|
MIXING: cpu time 0.0609: real time 0.0610
|
|
--------------------------------------------
|
|
LOOP: cpu time 90.3876: real time 90.4352
|
|
|
|
eigenvalue-minimisations : 10526
|
|
total energy-change (2. order) :-0.9533551E+03 (-0.1195894E+03)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -8.0519096 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.22810E+01 rms(broyden)= 0.22807E+01
|
|
rms(prec ) = 0.23239E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.13758739
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.01469381
|
|
PAW double counting = 85687.22241117 -84608.53957645
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1103.74830476
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -953.35509547 eV
|
|
|
|
energy without entropy = -953.35509547 energy(sigma->0) = -953.35509547
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1274: real time 0.1275
|
|
SETDIJ: cpu time 0.0822: real time 0.0823
|
|
EDDAV: cpu time 92.6177: real time 92.6165
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 2.2409: real time 2.2409
|
|
MIXING: cpu time 0.0471: real time 0.0472
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.1209: real time 95.1199
|
|
|
|
eigenvalue-minimisations : 10655
|
|
total energy-change (2. order) :-0.1082550E+02 (-0.1227304E+02)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.7958273 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16878E+01 rms(broyden)= 0.16877E+01
|
|
rms(prec ) = 0.17098E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7798
|
|
1.7798
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2040.01305293
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.75864555
|
|
PAW double counting = 80786.54677842 -79707.73545929
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1075.92582977
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.18059985 eV
|
|
|
|
energy without entropy = -964.18059985 energy(sigma->0) = -964.18059985
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1215: real time 0.1215
|
|
SETDIJ: cpu time 0.0822: real time 0.0824
|
|
EDDAV: cpu time 92.2719: real time 92.2825
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 2.2286: real time 2.2288
|
|
MIXING: cpu time 0.0227: real time 0.0228
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.7322: real time 94.7432
|
|
|
|
eigenvalue-minimisations : 10598
|
|
total energy-change (2. order) : 0.4313741E+00 (-0.3795297E+00)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.9035768 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.52958E+00 rms(broyden)= 0.52958E+00
|
|
rms(prec ) = 0.53094E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7276
|
|
0.9851 2.4701
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2062.78413598
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.44194805
|
|
PAW double counting = 70525.93526590 -69447.57001777
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.89105542
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.74922576 eV
|
|
|
|
energy without entropy = -963.74922576 energy(sigma->0) = -963.74922576
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1148: real time 0.1149
|
|
SETDIJ: cpu time 0.0748: real time 0.0749
|
|
EDDAV: cpu time 94.6395: real time 94.7406
|
|
DOS: cpu time 0.0057: real time 0.0058
|
|
CHARGE: cpu time 2.3579: real time 2.3592
|
|
MIXING: cpu time 0.0523: real time 0.0523
|
|
--------------------------------------------
|
|
LOOP: cpu time 97.2450: real time 97.3476
|
|
|
|
eigenvalue-minimisations : 10912
|
|
total energy-change (2. order) :-0.5896671E-01 (-0.5879773E-01)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.9154294 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10503E+00 rms(broyden)= 0.10502E+00
|
|
rms(prec ) = 0.11890E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6146
|
|
2.5068 0.9946 1.3426
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2062.55770810
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.42071121
|
|
PAW double counting = 66239.95298213 -65161.75867717
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.79784085
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.80819247 eV
|
|
|
|
energy without entropy = -963.80819247 energy(sigma->0) = -963.80819247
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1311: real time 0.1314
|
|
SETDIJ: cpu time 0.0841: real time 0.0842
|
|
EDDAV: cpu time 91.4374: real time 91.4474
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 2.3496: real time 2.3508
|
|
MIXING: cpu time 0.0302: real time 0.0303
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.0377: real time 94.0494
|
|
|
|
eigenvalue-minimisations : 10519
|
|
total energy-change (2. order) : 0.2190837E-01 (-0.8008278E-02)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8791644 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.34894E-01 rms(broyden)= 0.34887E-01
|
|
rms(prec ) = 0.37202E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6072
|
|
2.5653 0.9739 1.4448 1.4448
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2057.93348937
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06608066
|
|
PAW double counting = 65935.64898210 -64857.44515169
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.54063559
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78628409 eV
|
|
|
|
energy without entropy = -963.78628409 energy(sigma->0) = -963.78628409
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1340: real time 0.1342
|
|
SETDIJ: cpu time 0.0810: real time 0.0810
|
|
EDDAV: cpu time 91.2296: real time 91.2347
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3508: real time 2.3513
|
|
MIXING: cpu time 0.0599: real time 0.0601
|
|
--------------------------------------------
|
|
LOOP: cpu time 93.8607: real time 93.8669
|
|
|
|
eigenvalue-minimisations : 10472
|
|
total energy-change (2. order) :-0.2380300E-04 (-0.1129690E-02)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8831193 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10557E-01 rms(broyden)= 0.10555E-01
|
|
rms(prec ) = 0.11426E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5562
|
|
2.5623 1.0453 1.0453 1.5641 1.5641
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.91433540
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13931802
|
|
PAW double counting = 65859.01565044 -64780.81289669
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44929711
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78630789 eV
|
|
|
|
energy without entropy = -963.78630789 energy(sigma->0) = -963.78630789
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1303: real time 0.1305
|
|
SETDIJ: cpu time 0.0813: real time 0.0815
|
|
EDDAV: cpu time 92.5983: real time 92.6166
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 2.3185: real time 2.3188
|
|
MIXING: cpu time 0.0498: real time 0.0498
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.1837: real time 95.2026
|
|
|
|
eigenvalue-minimisations : 10679
|
|
total energy-change (2. order) : 0.4307635E-04 (-0.1156104E-03)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8829333 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28062E-02 rms(broyden)= 0.28053E-02
|
|
rms(prec ) = 0.30858E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4865
|
|
2.5641 1.6569 1.6569 0.9391 1.0511 1.0511
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.79793935
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13187565
|
|
PAW double counting = 65884.12750342 -64805.92026656
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.33590340
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626482 eV
|
|
|
|
energy without entropy = -963.78626482 energy(sigma->0) = -963.78626482
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1343: real time 0.1344
|
|
SETDIJ: cpu time 0.0839: real time 0.0838
|
|
EDDAV: cpu time 92.5657: real time 92.5662
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 2.3591: real time 2.3582
|
|
MIXING: cpu time 0.0344: real time 0.0345
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.1828: real time 95.1823
|
|
|
|
eigenvalue-minimisations : 10632
|
|
total energy-change (2. order) :-0.5331253E-07 (-0.9042668E-05)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8827267 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15103E-02 rms(broyden)= 0.15102E-02
|
|
rms(prec ) = 0.16277E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4458
|
|
2.5526 1.6966 1.6966 0.9866 0.9866 1.1007 1.1007
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.77568934
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13051857
|
|
PAW double counting = 65889.24223316 -64811.03400023
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.31401435
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626487 eV
|
|
|
|
energy without entropy = -963.78626487 energy(sigma->0) = -963.78626487
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1585: real time 0.1588
|
|
SETDIJ: cpu time 0.0837: real time 0.0838
|
|
EDDAV: cpu time 92.8229: real time 92.8360
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 2.3901: real time 2.3895
|
|
MIXING: cpu time 0.0741: real time 0.0742
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.5349: real time 95.5478
|
|
|
|
eigenvalue-minimisations : 10608
|
|
total energy-change (2. order) : 0.2442744E-07 (-0.2323052E-05)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823814 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.68314E-03 rms(broyden)= 0.68296E-03
|
|
rms(prec ) = 0.71631E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4574
|
|
2.5473 1.9028 1.9028 0.9671 1.1360 1.0948 1.0542 1.0542
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.74163314
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12832542
|
|
PAW double counting = 65897.12807009 -64818.91884027
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.28115442
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626485 eV
|
|
|
|
energy without entropy = -963.78626485 energy(sigma->0) = -963.78626485
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1488: real time 0.1489
|
|
SETDIJ: cpu time 0.0825: real time 0.0826
|
|
EDDAV: cpu time 96.6026: real time 96.6033
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3439: real time 2.3440
|
|
MIXING: cpu time 0.0691: real time 0.0692
|
|
--------------------------------------------
|
|
LOOP: cpu time 99.2525: real time 99.2534
|
|
|
|
eigenvalue-minimisations : 11134
|
|
total energy-change (2. order) : 0.3980692E-06 (-0.1818063E-06)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8824161 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24287E-03 rms(broyden)= 0.24286E-03
|
|
rms(prec ) = 0.25466E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4678
|
|
2.5380 2.5380 1.5971 1.5971 1.0298 1.0298 0.9669 0.9669 0.9467
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.74125105
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12860766
|
|
PAW double counting = 65901.16058582 -64822.95079682
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27993133
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626445 eV
|
|
|
|
energy without entropy = -963.78626445 energy(sigma->0) = -963.78626445
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1365: real time 0.1365
|
|
SETDIJ: cpu time 0.0829: real time 0.0830
|
|
EDDAV: cpu time 90.3312: real time 90.3461
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3788: real time 2.3785
|
|
MIXING: cpu time 0.0688: real time 0.0687
|
|
--------------------------------------------
|
|
LOOP: cpu time 93.0037: real time 93.0183
|
|
|
|
eigenvalue-minimisations : 10271
|
|
total energy-change (2. order) :-0.4406343E-07 (-0.4613794E-07)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823354 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.80683E-04 rms(broyden)= 0.80660E-04
|
|
rms(prec ) = 0.87868E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4667
|
|
2.6561 2.5611 1.6219 1.6219 1.1669 1.1669 0.9581 0.9581 0.9782 0.9782
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.72940695
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12788136
|
|
PAW double counting = 65903.15088966 -64824.94081062
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26852344
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626449 eV
|
|
|
|
energy without entropy = -963.78626449 energy(sigma->0) = -963.78626449
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1418: real time 0.1419
|
|
SETDIJ: cpu time 0.0829: real time 0.0828
|
|
EDDAV: cpu time 90.6708: real time 90.6823
|
|
DOS: cpu time 0.0054: real time 0.0055
|
|
CHARGE: cpu time 2.3400: real time 2.3402
|
|
MIXING: cpu time 0.0787: real time 0.0787
|
|
--------------------------------------------
|
|
LOOP: cpu time 93.3196: real time 93.3314
|
|
|
|
eigenvalue-minimisations : 10312
|
|
total energy-change (2. order) : 0.1025196E-06 (-0.3494796E-08)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823516 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.42033E-04 rms(broyden)= 0.42032E-04
|
|
rms(prec ) = 0.44729E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4761
|
|
2.5976 2.4643 2.1681 1.5286 1.5286 1.0115 1.0115 1.1422 0.9857 0.9472
|
|
0.8522
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.73373792
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12824817
|
|
PAW double counting = 65903.17749748 -64824.96743027
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27249953
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626439 eV
|
|
|
|
energy without entropy = -963.78626439 energy(sigma->0) = -963.78626439
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1286: real time 0.1288
|
|
SETDIJ: cpu time 0.0835: real time 0.0836
|
|
EDDAV: cpu time 90.1767: real time 90.2329
|
|
DOS: cpu time 0.0100: real time 0.0100
|
|
CHARGE: cpu time 2.9007: real time 2.9075
|
|
MIXING: cpu time 0.0789: real time 0.0793
|
|
--------------------------------------------
|
|
LOOP: cpu time 93.3784: real time 93.4421
|
|
|
|
eigenvalue-minimisations : 10165
|
|
total energy-change (2. order) : 0.9999212E-08 (-0.8740377E-09)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823614 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10077E-04 rms(broyden)= 0.10073E-04
|
|
rms(prec ) = 0.11675E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4704
|
|
2.5740 2.5205 1.9506 1.9506 1.4058 1.4058 1.0072 1.0072 1.0018 1.0018
|
|
0.9954 0.8243
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.73475339
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12833082
|
|
PAW double counting = 65903.02041373 -64824.81038131
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27346714
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626438 eV
|
|
|
|
energy without entropy = -963.78626438 energy(sigma->0) = -963.78626438
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1325: real time 0.1326
|
|
SETDIJ: cpu time 0.1574: real time 0.1582
|
|
EDDAV: cpu time 84.4645: real time 84.5092
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3888: real time 2.3872
|
|
MIXING: cpu time 0.0681: real time 0.0681
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.2168: real time 87.2609
|
|
|
|
eigenvalue-minimisations : 9374
|
|
total energy-change (2. order) :-0.2354454E-07 (-0.5367511E-09)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823495 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11090E-04 rms(broyden)= 0.11088E-04
|
|
rms(prec ) = 0.12859E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4722
|
|
2.6030 2.6030 2.3732 1.7901 1.4779 1.4779 1.0133 1.0133 1.0898 1.0898
|
|
0.9547 0.8829 0.7704
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.73337743
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12822811
|
|
PAW double counting = 65903.00865175 -64824.79861542
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27218997
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626440 eV
|
|
|
|
energy without entropy = -963.78626440 energy(sigma->0) = -963.78626440
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1413: real time 0.1415
|
|
SETDIJ: cpu time 0.0832: real time 0.0832
|
|
EDDAV: cpu time 58.8601: real time 58.8709
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 2.3540: real time 2.3537
|
|
MIXING: cpu time 0.0786: real time 0.0786
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.5225: real time 61.5331
|
|
|
|
eigenvalue-minimisations : 5800
|
|
total energy-change (2. order) : 0.1598664E-07 (-0.7371887E-10)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823518 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43365E-05 rms(broyden)= 0.43365E-05
|
|
rms(prec ) = 0.49999E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4596
|
|
2.7935 2.5495 2.4634 1.7180 1.7180 1.2419 1.2419 1.0171 1.0171 1.0397
|
|
1.0166 0.9329 0.8424 0.8424
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.73397314
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12827720
|
|
PAW double counting = 65903.02135974 -64824.81132591
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27273910
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626439 eV
|
|
|
|
energy without entropy = -963.78626439 energy(sigma->0) = -963.78626439
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1376: real time 0.1376
|
|
SETDIJ: cpu time 0.0811: real time 0.0813
|
|
EDDAV: cpu time 58.4144: real time 58.4346
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3933: real time 2.3946
|
|
MIXING: cpu time 0.0832: real time 0.0834
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.1150: real time 61.1370
|
|
|
|
eigenvalue-minimisations : 5719
|
|
total energy-change (2. order) : 0.7919425E-08 (-0.5470643E-10)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823550 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.17495E-05 rms(broyden)= 0.17481E-05
|
|
rms(prec ) = 0.19229E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4501
|
|
2.8730 2.5203 2.5203 1.7283 1.7283 1.4131 1.4131 1.0226 1.0226 0.9753
|
|
0.9753 0.9950 0.7908 0.8871 0.8871
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.73423542
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12829824
|
|
PAW double counting = 65903.02485174 -64824.81481810
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27298054
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626438 eV
|
|
|
|
energy without entropy = -963.78626438 energy(sigma->0) = -963.78626438
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1471: real time 0.1473
|
|
SETDIJ: cpu time 0.0800: real time 0.0799
|
|
EDDAV: cpu time 57.9094: real time 57.9473
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.1420: real time 58.1800
|
|
|
|
eigenvalue-minimisations : 5655
|
|
total energy-change (2. order) :-0.2735305E-09 (-0.8988801E-11)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823550 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20313892
|
|
-Hartree energ DENC = -2058.73419288
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12829484
|
|
PAW double counting = 65903.02265881 -64824.81262522
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27294145
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626438 eV
|
|
|
|
energy without entropy = -963.78626438 energy(sigma->0) = -963.78626438
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5184 2 -80.5184 3 -80.4761 4 -80.4759 5 -80.5184
|
|
6 -80.5184 7 -80.4761 8 -80.4759 9 -80.5184 10 -80.5184
|
|
11 -80.4761 12 -80.4759 13 -80.5184 14 -80.5184 15 -80.4761
|
|
16 -80.4759 17 -80.5184 18 -80.5184 19 -80.4761 20 -80.4759
|
|
21 -80.5184 22 -80.5184 23 -80.4761 24 -80.4759 25 -80.5184
|
|
26 -80.5184 27 -80.4761 28 -80.4759 29 -80.5184 30 -80.5184
|
|
31 -80.4761 32 -80.4759 33 -80.5184 34 -80.5184 35 -80.4761
|
|
36 -80.4759 37 -80.5184 38 -80.5184 39 -80.4761 40 -80.4759
|
|
41 -80.5184 42 -80.5184 43 -80.4761 44 -80.4759 45 -80.5184
|
|
46 -80.5184 47 -80.4761 48 -80.4759 49 -80.5184 50 -80.5184
|
|
51 -80.4761 52 -80.4759 53 -80.5184 54 -80.5184 55 -80.4761
|
|
56 -80.4759 57 -80.5184 58 -80.5184 59 -80.4761 60 -80.4759
|
|
61 -80.5184 62 -80.5184 63 -80.4761 64 -80.4759 65 -44.9021
|
|
66 -44.9022 67 -44.9635 68 -44.9634 69 -44.9021 70 -44.9022
|
|
71 -44.9635 72 -44.9634 73 -44.9021 74 -44.9022 75 -44.9635
|
|
76 -44.9634 77 -44.9021 78 -44.9022 79 -44.9635 80 -44.9634
|
|
81 -44.9021 82 -44.9022 83 -44.9635 84 -44.9634 85 -44.9021
|
|
86 -44.9022 87 -44.9635 88 -44.9634 89 -44.9021 90 -44.9022
|
|
91 -44.9635 92 -44.9634 93 -44.9021 94 -44.9022 95 -44.9635
|
|
96 -44.9634 97 -44.9021 98 -44.9022 99 -44.9635 100 -44.9634
|
|
101 -44.9021 102 -44.9022 103 -44.9635 104 -44.9634 105 -44.9021
|
|
106 -44.9022 107 -44.9635 108 -44.9634 109 -44.9021 110 -44.9022
|
|
111 -44.9635 112 -44.9634 113 -44.9021 114 -44.9022 115 -44.9635
|
|
116 -44.9634 117 -44.9021 118 -44.9022 119 -44.9635 120 -44.9634
|
|
121 -44.9021 122 -44.9022 123 -44.9635 124 -44.9634 125 -44.9021
|
|
126 -44.9022 127 -44.9635 128 -44.9634
|
|
|
|
|
|
|
|
E-fermi : 9.0738 XC(G=0): -11.3153 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0737836731
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3382 2.00000
|
|
2 -6.5399 2.00000
|
|
3 -6.5399 2.00000
|
|
4 -6.2803 2.00000
|
|
5 -6.2803 2.00000
|
|
6 -6.1700 2.00000
|
|
7 -6.1338 2.00000
|
|
8 -5.5221 2.00000
|
|
9 -5.5221 2.00000
|
|
10 -5.5221 2.00000
|
|
11 -5.5221 2.00000
|
|
12 -5.4029 2.00000
|
|
13 -5.4029 2.00000
|
|
14 -5.3622 2.00000
|
|
15 -5.3622 2.00000
|
|
16 -5.1571 2.00000
|
|
17 -5.1571 2.00000
|
|
18 -5.1136 2.00000
|
|
19 -5.1135 2.00000
|
|
20 -4.4511 2.00000
|
|
21 -4.4511 2.00000
|
|
22 -4.4510 2.00000
|
|
23 -4.4510 2.00000
|
|
24 -4.3996 2.00000
|
|
25 -4.3996 2.00000
|
|
26 -4.3996 2.00000
|
|
27 -4.3996 2.00000
|
|
28 -4.3563 2.00000
|
|
29 -4.3563 2.00000
|
|
30 -3.9537 2.00000
|
|
31 -3.9535 2.00000
|
|
32 -3.9535 2.00000
|
|
33 -3.8071 2.00000
|
|
34 -3.4426 2.00000
|
|
35 -3.4426 2.00000
|
|
36 -3.4200 2.00000
|
|
37 -3.4200 2.00000
|
|
38 -3.4197 2.00000
|
|
39 -3.3781 2.00000
|
|
40 -3.3781 2.00000
|
|
41 -3.2890 2.00000
|
|
42 -3.2890 2.00000
|
|
43 -3.1733 2.00000
|
|
44 -3.1733 2.00000
|
|
45 -3.1725 2.00000
|
|
46 -3.1564 2.00000
|
|
47 -3.1564 2.00000
|
|
48 -2.9630 2.00000
|
|
49 -2.9630 2.00000
|
|
50 -2.9022 2.00000
|
|
51 -2.9022 2.00000
|
|
52 -2.7443 2.00000
|
|
53 -2.7443 2.00000
|
|
54 -2.4735 2.00000
|
|
55 -2.4735 2.00000
|
|
56 -2.4735 2.00000
|
|
57 -2.4735 2.00000
|
|
58 -2.4445 2.00000
|
|
59 -2.4433 2.00000
|
|
60 -2.4433 2.00000
|
|
61 -2.4378 2.00000
|
|
62 -2.4378 2.00000
|
|
63 -2.1383 2.00000
|
|
64 -2.1383 2.00000
|
|
65 -0.4854 2.00000
|
|
66 -0.4328 2.00000
|
|
67 -0.4236 2.00000
|
|
68 -0.4235 2.00000
|
|
69 -0.1243 2.00000
|
|
70 -0.1243 2.00000
|
|
71 -0.1156 2.00000
|
|
72 0.2069 2.00000
|
|
73 0.2069 2.00000
|
|
74 0.2189 2.00000
|
|
75 0.2189 2.00000
|
|
76 0.4195 2.00000
|
|
77 0.4195 2.00000
|
|
78 0.5257 2.00000
|
|
79 0.5257 2.00000
|
|
80 0.8451 2.00000
|
|
81 0.8451 2.00000
|
|
82 0.8451 2.00000
|
|
83 0.8451 2.00000
|
|
84 0.8481 2.00000
|
|
85 0.8481 2.00000
|
|
86 0.9684 2.00000
|
|
87 0.9684 2.00000
|
|
88 1.0743 2.00000
|
|
89 1.0743 2.00000
|
|
90 1.0769 2.00000
|
|
91 1.2460 2.00000
|
|
92 1.2460 2.00000
|
|
93 1.2643 2.00000
|
|
94 1.2643 2.00000
|
|
95 1.4836 2.00000
|
|
96 1.4836 2.00000
|
|
97 1.4848 2.00000
|
|
98 1.6424 2.00000
|
|
99 1.6424 2.00000
|
|
100 1.8243 2.00000
|
|
101 1.8243 2.00000
|
|
102 1.8243 2.00000
|
|
103 1.8243 2.00000
|
|
104 2.2105 2.00000
|
|
105 2.2105 2.00000
|
|
106 2.2105 2.00000
|
|
107 2.2105 2.00000
|
|
108 2.2118 2.00000
|
|
109 2.2119 2.00000
|
|
110 2.2980 2.00000
|
|
111 2.2980 2.00000
|
|
112 2.5036 2.00000
|
|
113 2.5036 2.00000
|
|
114 2.6401 2.00000
|
|
115 2.6401 2.00000
|
|
116 2.6401 2.00000
|
|
117 2.6401 2.00000
|
|
118 2.7826 2.00000
|
|
119 2.7826 2.00000
|
|
120 2.7955 2.00000
|
|
121 2.7955 2.00000
|
|
122 2.9630 2.00000
|
|
123 2.9630 2.00000
|
|
124 3.1807 2.00000
|
|
125 3.1807 2.00000
|
|
126 3.2081 2.00000
|
|
127 3.2081 2.00000
|
|
128 3.2091 2.00000
|
|
129 3.4798 2.00000
|
|
130 3.4798 2.00000
|
|
131 3.4916 2.00000
|
|
132 3.4916 2.00000
|
|
133 3.5031 2.00000
|
|
134 3.5032 2.00000
|
|
135 3.5773 2.00000
|
|
136 3.5773 2.00000
|
|
137 3.5773 2.00000
|
|
138 3.5773 2.00000
|
|
139 3.6009 2.00000
|
|
140 3.6009 2.00000
|
|
141 3.6236 2.00000
|
|
142 3.6236 2.00000
|
|
143 3.7087 2.00000
|
|
144 3.7482 2.00000
|
|
145 3.8934 2.00000
|
|
146 3.8934 2.00000
|
|
147 4.0096 2.00000
|
|
148 4.0096 2.00000
|
|
149 4.0117 2.00000
|
|
150 4.0978 2.00000
|
|
151 4.0978 2.00000
|
|
152 4.3993 2.00000
|
|
153 4.3993 2.00000
|
|
154 4.4465 2.00000
|
|
155 4.4465 2.00000
|
|
156 4.5267 2.00000
|
|
157 4.5267 2.00000
|
|
158 4.5268 2.00000
|
|
159 4.5268 2.00000
|
|
160 4.7901 2.00000
|
|
161 4.7901 2.00000
|
|
162 4.8382 2.00000
|
|
163 4.8460 2.00000
|
|
164 4.8460 2.00000
|
|
165 4.8623 2.00000
|
|
166 4.8623 2.00000
|
|
167 4.8623 2.00000
|
|
168 4.8623 2.00000
|
|
169 4.9364 2.00000
|
|
170 4.9364 2.00000
|
|
171 4.9918 2.00000
|
|
172 4.9918 2.00000
|
|
173 5.0226 2.00000
|
|
174 5.0226 2.00000
|
|
175 5.1441 2.00000
|
|
176 5.1441 2.00000
|
|
177 5.3146 2.00000
|
|
178 5.3146 2.00000
|
|
179 5.3653 2.00000
|
|
180 5.3653 2.00000
|
|
181 5.3654 2.00000
|
|
182 5.3654 2.00000
|
|
183 5.4338 2.00000
|
|
184 5.4338 2.00000
|
|
185 5.4475 2.00000
|
|
186 5.4475 2.00000
|
|
187 5.4475 2.00000
|
|
188 5.4475 2.00000
|
|
189 5.5031 2.00000
|
|
190 5.5031 2.00000
|
|
191 5.5091 2.00000
|
|
192 5.5091 2.00000
|
|
193 5.6366 2.00000
|
|
194 5.6366 2.00000
|
|
195 5.6828 2.00000
|
|
196 5.6828 2.00000
|
|
197 5.6988 2.00000
|
|
198 5.7009 2.00000
|
|
199 5.7009 2.00000
|
|
200 5.7244 2.00000
|
|
201 5.7244 2.00000
|
|
202 5.7295 2.00000
|
|
203 5.7569 2.00000
|
|
204 5.7569 2.00000
|
|
205 5.7569 2.00000
|
|
206 5.7569 2.00000
|
|
207 5.8671 2.00000
|
|
208 5.8961 2.00000
|
|
209 5.8961 2.00000
|
|
210 5.9431 2.00000
|
|
211 5.9431 2.00000
|
|
212 5.9624 2.00000
|
|
213 5.9624 2.00000
|
|
214 6.1148 2.00000
|
|
215 6.1148 2.00000
|
|
216 6.1189 2.00000
|
|
217 6.1189 2.00000
|
|
218 6.3581 2.00000
|
|
219 6.3581 2.00000
|
|
220 6.4151 2.00000
|
|
221 6.4151 2.00000
|
|
222 6.4649 2.00000
|
|
223 6.4649 2.00000
|
|
224 6.4926 2.00000
|
|
225 6.4926 2.00000
|
|
226 6.4959 2.00000
|
|
227 6.4959 2.00000
|
|
228 6.4959 2.00000
|
|
229 6.4959 2.00000
|
|
230 6.5072 2.00000
|
|
231 6.7474 2.00000
|
|
232 6.7474 2.00000
|
|
233 6.8324 2.00000
|
|
234 6.8324 2.00000
|
|
235 6.8324 2.00000
|
|
236 6.8324 2.00000
|
|
237 6.8743 2.00000
|
|
238 6.8763 2.00000
|
|
239 6.9611 2.00000
|
|
240 6.9744 2.00000
|
|
241 6.9744 2.00000
|
|
242 7.2041 2.00000
|
|
243 7.2041 2.00000
|
|
244 7.2470 2.00000
|
|
245 7.2470 2.00000
|
|
246 7.3384 2.00000
|
|
247 7.3408 2.00000
|
|
248 7.5128 2.00000
|
|
249 7.5155 2.00000
|
|
250 7.5360 2.00000
|
|
251 7.5361 2.00000
|
|
252 7.5803 2.00000
|
|
253 7.5803 2.00000
|
|
254 7.9784 2.00000
|
|
255 8.0951 2.00000
|
|
256 8.1434 2.00000
|
|
257 10.2974 0.00000
|
|
258 10.2977 0.00000
|
|
259 10.2977 0.00000
|
|
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261 10.4200 0.00000
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262 10.4239 0.00000
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263 11.7216 0.00000
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264 11.7216 0.00000
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265 11.7572 0.00000
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266 11.7572 0.00000
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268 11.8369 0.00000
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269 11.9999 0.00000
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270 11.9999 0.00000
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272 11.9999 0.00000
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273 12.1678 0.00000
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274 12.1678 0.00000
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275 12.2682 0.00000
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276 12.2682 0.00000
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277 12.2718 0.00000
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278 12.3131 0.00000
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279 12.3131 0.00000
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280 12.3132 0.00000
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281 12.3132 0.00000
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283 12.3547 0.00000
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284 12.5707 0.00000
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285 12.5707 0.00000
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286 12.7641 0.00000
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287 12.7641 0.00000
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290 12.8747 0.00000
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295 13.1088 0.00000
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296 13.1735 0.00000
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299 13.3046 0.00000
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300 13.3047 0.00000
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301 13.3047 0.00000
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310 13.6681 0.00000
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311 13.6681 0.00000
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320 14.1652 0.00000
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k-point 2 : 0.3333 0.0000 0.0000
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2 -6.9804 2.00000
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60 -2.3399 2.00000
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70 -0.0962 2.00000
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106 2.0383 2.00000
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116 2.7992 2.00000
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118 2.8269 2.00000
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119 2.8726 2.00000
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120 2.8884 2.00000
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123 2.8978 2.00000
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124 3.0560 2.00000
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125 3.0560 2.00000
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126 3.0722 2.00000
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127 3.1058 2.00000
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128 3.1155 2.00000
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129 3.1427 2.00000
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130 3.1427 2.00000
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131 3.2646 2.00000
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132 3.4232 2.00000
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133 3.4233 2.00000
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134 3.4233 2.00000
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135 3.6532 2.00000
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136 3.7284 2.00000
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137 3.7324 2.00000
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138 3.7376 2.00000
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139 3.7469 2.00000
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140 3.7659 2.00000
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141 3.7786 2.00000
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142 3.8007 2.00000
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143 3.8136 2.00000
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144 3.8451 2.00000
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145 3.9404 2.00000
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146 4.1191 2.00000
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147 4.1498 2.00000
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148 4.1498 2.00000
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149 4.1517 2.00000
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150 4.1945 2.00000
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151 4.2373 2.00000
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152 4.2592 2.00000
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153 4.3320 2.00000
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154 4.3838 2.00000
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155 4.3838 2.00000
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156 4.5519 2.00000
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157 4.5519 2.00000
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158 4.6341 2.00000
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159 4.6341 2.00000
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160 4.6912 2.00000
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161 4.6978 2.00000
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162 4.6978 2.00000
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163 4.7676 2.00000
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164 4.7676 2.00000
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165 4.7876 2.00000
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166 4.7876 2.00000
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|
167 4.9039 2.00000
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168 5.0445 2.00000
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169 5.0445 2.00000
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170 5.1105 2.00000
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171 5.1726 2.00000
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172 5.2034 2.00000
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173 5.2051 2.00000
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174 5.2051 2.00000
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175 5.2054 2.00000
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176 5.2054 2.00000
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177 5.2251 2.00000
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178 5.2251 2.00000
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179 5.2300 2.00000
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180 5.2304 2.00000
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181 5.2334 2.00000
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182 5.2962 2.00000
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183 5.3051 2.00000
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184 5.3051 2.00000
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185 5.3127 2.00000
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186 5.3947 2.00000
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187 5.3994 2.00000
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188 5.4414 2.00000
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189 5.5243 2.00000
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190 5.5263 2.00000
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191 5.5263 2.00000
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192 5.5433 2.00000
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193 5.5433 2.00000
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194 5.5946 2.00000
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195 5.5991 2.00000
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196 5.5991 2.00000
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197 5.6387 2.00000
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198 5.6387 2.00000
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199 5.6390 2.00000
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200 5.6391 2.00000
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201 5.7275 2.00000
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202 5.7994 2.00000
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203 5.8589 2.00000
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204 5.8909 2.00000
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205 5.8909 2.00000
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206 5.9474 2.00000
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207 5.9474 2.00000
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208 5.9628 2.00000
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209 5.9629 2.00000
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210 6.0089 2.00000
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|
211 6.0089 2.00000
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212 6.0154 2.00000
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213 6.0885 2.00000
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214 6.1613 2.00000
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215 6.1699 2.00000
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216 6.2448 2.00000
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217 6.2598 2.00000
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218 6.2598 2.00000
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219 6.3388 2.00000
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220 6.3781 2.00000
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221 6.4127 2.00000
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222 6.4213 2.00000
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223 6.4295 2.00000
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224 6.4581 2.00000
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225 6.4581 2.00000
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226 6.4961 2.00000
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227 6.4961 2.00000
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228 6.5171 2.00000
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229 6.5200 2.00000
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230 6.5260 2.00000
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231 6.5260 2.00000
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232 6.5889 2.00000
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233 6.6042 2.00000
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234 6.6541 2.00000
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235 6.7204 2.00000
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236 6.7204 2.00000
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237 6.8432 2.00000
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238 6.8984 2.00000
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239 6.8984 2.00000
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240 6.9647 2.00000
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241 7.1079 2.00000
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|
242 7.1520 2.00000
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|
243 7.1521 2.00000
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244 7.1617 2.00000
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245 7.1647 2.00000
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246 7.1647 2.00000
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247 7.2247 2.00000
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248 7.2878 2.00000
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249 7.2878 2.00000
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250 7.3150 2.00000
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|
251 7.3507 2.00000
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|
252 7.6825 2.00000
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|
253 7.7817 2.00000
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|
254 7.8766 2.00000
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|
255 7.9146 2.00000
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256 8.0852 2.00000
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|
257 10.5329 0.00000
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|
258 10.5329 0.00000
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|
259 10.6247 0.00000
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|
260 10.6873 0.00000
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261 10.6873 0.00000
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|
262 11.0091 0.00000
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|
263 11.1573 0.00000
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|
264 11.1573 0.00000
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|
265 11.2104 0.00000
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|
266 11.3942 0.00000
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|
267 11.3942 0.00000
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268 11.8051 0.00000
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|
269 12.0378 0.00000
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|
270 12.0480 0.00000
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|
271 12.0481 0.00000
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|
272 12.0655 0.00000
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|
273 12.2224 0.00000
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|
274 12.3378 0.00000
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|
275 12.3378 0.00000
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|
276 12.4298 0.00000
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277 12.4298 0.00000
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278 12.6244 0.00000
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279 12.6244 0.00000
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280 12.7493 0.00000
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281 12.7493 0.00000
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282 12.7499 0.00000
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283 12.7882 0.00000
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284 12.8680 0.00000
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285 12.8758 0.00000
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286 12.8998 0.00000
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287 12.8998 0.00000
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288 12.9680 0.00000
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289 12.9697 0.00000
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290 12.9697 0.00000
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291 12.9729 0.00000
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292 12.9974 0.00000
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293 13.0451 0.00000
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294 13.0451 0.00000
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295 13.0857 0.00000
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296 13.2080 0.00000
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297 13.3444 0.00000
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298 13.3460 0.00000
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299 13.3460 0.00000
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300 13.3669 0.00000
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301 13.3669 0.00000
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302 13.4013 0.00000
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303 13.4528 0.00000
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304 13.4529 0.00000
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305 13.5108 0.00000
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306 13.5108 0.00000
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307 13.6387 0.00000
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308 13.6402 0.00000
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309 13.6435 0.00000
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310 13.6603 0.00000
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311 13.6685 0.00000
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312 13.6912 0.00000
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313 13.7582 0.00000
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314 13.7830 0.00000
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318 14.0615 0.00000
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319 14.0673 0.00000
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320 14.1258 0.00000
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321 14.1636 0.00000
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k-point 3 : 0.0000 0.3333 0.0000
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band No. band energies occupation
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|
1 -7.2184 2.00000
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|
2 -6.8622 2.00000
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3 -6.4242 2.00000
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4 -6.4242 2.00000
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5 -6.0806 2.00000
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6 -6.0806 2.00000
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10 -5.6725 2.00000
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11 -5.4985 2.00000
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12 -5.2930 2.00000
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41 -3.3865 2.00000
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42 -3.3865 2.00000
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48 -3.1295 2.00000
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51 -3.0551 2.00000
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52 -3.0551 2.00000
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54 -2.8216 2.00000
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55 -2.4796 2.00000
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56 -2.3701 2.00000
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58 -2.3081 2.00000
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59 -2.2134 2.00000
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60 -2.2134 2.00000
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61 -2.2123 2.00000
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62 -2.2123 2.00000
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63 -2.1785 2.00000
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65 -0.3757 2.00000
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66 -0.1983 2.00000
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68 -0.0570 2.00000
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|
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70 0.1063 2.00000
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86 0.9485 2.00000
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96 1.1978 2.00000
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|
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98 1.5691 2.00000
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99 1.5691 2.00000
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100 1.8034 2.00000
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101 1.8034 2.00000
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102 1.8959 2.00000
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|
103 1.9208 2.00000
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104 1.9208 2.00000
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105 2.1945 2.00000
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106 2.1945 2.00000
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|
107 2.3097 2.00000
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|
108 2.4453 2.00000
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|
109 2.4551 2.00000
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110 2.4551 2.00000
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111 2.5081 2.00000
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|
112 2.5081 2.00000
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113 2.5948 2.00000
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114 2.5948 2.00000
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115 2.6426 2.00000
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300 13.4954 0.00000
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301 13.5002 0.00000
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303 13.5398 0.00000
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310 13.7720 0.00000
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311 13.7899 0.00000
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312 13.8048 0.00000
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124 2.9692 2.00000
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130 3.4360 2.00000
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132 3.5644 2.00000
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134 3.6712 2.00000
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139 3.7738 2.00000
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140 3.7745 2.00000
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141 3.7809 2.00000
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142 3.7901 2.00000
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143 3.8108 2.00000
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144 3.8520 2.00000
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145 3.8914 2.00000
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146 3.8946 2.00000
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147 3.9399 2.00000
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148 3.9736 2.00000
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149 3.9992 2.00000
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150 4.0650 2.00000
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152 4.3581 2.00000
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153 4.3758 2.00000
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154 4.4178 2.00000
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155 4.4192 2.00000
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156 4.4936 2.00000
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157 4.5590 2.00000
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158 4.6209 2.00000
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159 4.6537 2.00000
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160 4.6566 2.00000
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161 4.6981 2.00000
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162 4.7655 2.00000
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163 4.7939 2.00000
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164 4.8756 2.00000
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165 4.9373 2.00000
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166 4.9443 2.00000
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167 4.9753 2.00000
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168 4.9877 2.00000
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169 4.9930 2.00000
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170 5.0260 2.00000
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171 5.0587 2.00000
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172 5.0973 2.00000
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173 5.1130 2.00000
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174 5.1292 2.00000
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175 5.1458 2.00000
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176 5.2048 2.00000
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177 5.2170 2.00000
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178 5.2420 2.00000
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179 5.2442 2.00000
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180 5.2450 2.00000
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181 5.3899 2.00000
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182 5.3998 2.00000
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183 5.4159 2.00000
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184 5.4257 2.00000
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185 5.4454 2.00000
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186 5.4472 2.00000
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187 5.4565 2.00000
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188 5.4599 2.00000
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189 5.5439 2.00000
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190 5.6221 2.00000
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191 5.6305 2.00000
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192 5.6362 2.00000
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193 5.6488 2.00000
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194 5.7016 2.00000
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195 5.7163 2.00000
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196 5.7285 2.00000
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197 5.7699 2.00000
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198 5.7937 2.00000
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199 5.8102 2.00000
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200 5.8279 2.00000
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201 5.8451 2.00000
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202 5.8466 2.00000
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203 5.8691 2.00000
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204 5.9043 2.00000
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205 5.9490 2.00000
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206 5.9554 2.00000
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207 5.9593 2.00000
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208 5.9760 2.00000
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209 5.9882 2.00000
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210 6.0432 2.00000
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211 6.0469 2.00000
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212 6.0774 2.00000
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213 6.1011 2.00000
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214 6.1096 2.00000
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215 6.1618 2.00000
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216 6.1639 2.00000
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217 6.1946 2.00000
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218 6.1950 2.00000
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219 6.2339 2.00000
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220 6.2837 2.00000
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221 6.2956 2.00000
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222 6.3075 2.00000
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223 6.3225 2.00000
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224 6.3276 2.00000
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225 6.3407 2.00000
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226 6.4269 2.00000
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227 6.4811 2.00000
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228 6.5262 2.00000
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229 6.5532 2.00000
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230 6.5536 2.00000
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231 6.5764 2.00000
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232 6.5835 2.00000
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233 6.6022 2.00000
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234 6.6210 2.00000
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235 6.7064 2.00000
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236 6.7230 2.00000
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237 6.7418 2.00000
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238 6.8379 2.00000
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239 6.8690 2.00000
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240 6.9205 2.00000
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241 6.9257 2.00000
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242 6.9723 2.00000
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243 6.9883 2.00000
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244 7.0010 2.00000
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245 7.0795 2.00000
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246 7.1241 2.00000
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247 7.2494 2.00000
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248 7.3436 2.00000
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249 7.4925 2.00000
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250 7.5277 2.00000
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251 7.5394 2.00000
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252 7.6689 2.00000
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253 7.6996 2.00000
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254 7.8569 2.00000
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255 7.8614 2.00000
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256 7.9712 2.00000
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257 10.7645 0.00000
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258 10.8684 0.00000
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259 10.8776 0.00000
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260 10.9293 0.00000
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261 11.0604 0.00000
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262 11.1846 0.00000
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263 11.3105 0.00000
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264 11.3773 0.00000
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265 11.3781 0.00000
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266 11.4979 0.00000
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267 11.5308 0.00000
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268 11.5553 0.00000
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269 11.5798 0.00000
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270 11.6908 0.00000
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271 11.7255 0.00000
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272 11.9218 0.00000
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273 11.9310 0.00000
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274 12.0366 0.00000
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275 12.1007 0.00000
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276 12.2043 0.00000
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277 12.2051 0.00000
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278 12.2364 0.00000
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279 12.2920 0.00000
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280 12.4903 0.00000
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281 12.5821 0.00000
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282 12.6022 0.00000
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283 12.7008 0.00000
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284 12.7705 0.00000
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285 12.8099 0.00000
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286 12.8276 0.00000
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287 12.8669 0.00000
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288 12.8684 0.00000
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289 12.9496 0.00000
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290 13.0288 0.00000
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291 13.0508 0.00000
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292 13.0806 0.00000
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293 13.1667 0.00000
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294 13.1811 0.00000
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295 13.2268 0.00000
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296 13.2516 0.00000
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297 13.3291 0.00000
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298 13.3592 0.00000
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299 13.4039 0.00000
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300 13.4954 0.00000
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301 13.5002 0.00000
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302 13.5149 0.00000
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303 13.5398 0.00000
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304 13.5412 0.00000
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305 13.5950 0.00000
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306 13.6614 0.00000
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307 13.6754 0.00000
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308 13.7107 0.00000
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309 13.7590 0.00000
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311 13.7899 0.00000
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312 13.8053 0.00000
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313 13.8713 0.00000
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314 14.0058 0.00000
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315 14.0285 0.00000
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316 14.0311 0.00000
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317 14.0713 0.00000
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318 14.0950 0.00000
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319 14.1416 0.00000
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320 14.2594 0.00000
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321 14.6896 0.00000
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k-point 6 : 0.0000 0.0000 0.3333
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band No. band energies occupation
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1 -7.2034 2.00000
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3 -6.4080 2.00000
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63 -2.3281 2.00000
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103 1.5820 2.00000
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105 1.9295 2.00000
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106 1.9295 2.00000
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112 2.4205 2.00000
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142 3.9280 2.00000
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151 4.2066 2.00000
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152 4.2294 2.00000
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155 4.3096 2.00000
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k-point 8 : -0.3333 0.0000 0.3333
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93 1.2079 2.00000
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94 1.2314 2.00000
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95 1.2408 2.00000
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96 1.2533 2.00000
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97 1.2751 2.00000
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98 1.3288 2.00000
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99 1.3291 2.00000
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100 1.3357 2.00000
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101 1.3889 2.00000
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102 1.8078 2.00000
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103 1.8165 2.00000
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104 1.8366 2.00000
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105 1.8659 2.00000
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106 1.9393 2.00000
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107 1.9952 2.00000
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108 2.1275 2.00000
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109 2.1292 2.00000
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110 2.1333 2.00000
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111 2.1377 2.00000
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112 2.1493 2.00000
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113 2.1581 2.00000
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114 2.1882 2.00000
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115 2.5102 2.00000
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116 2.6314 2.00000
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117 2.6567 2.00000
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118 2.7916 2.00000
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119 2.7988 2.00000
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120 2.8387 2.00000
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121 2.9526 2.00000
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122 3.0112 2.00000
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123 3.1170 2.00000
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124 3.1252 2.00000
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125 3.1489 2.00000
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126 3.1537 2.00000
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127 3.1672 2.00000
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128 3.1740 2.00000
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129 3.3402 2.00000
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130 3.3423 2.00000
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131 3.3638 2.00000
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132 3.4186 2.00000
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133 3.4760 2.00000
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134 3.5331 2.00000
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135 3.5757 2.00000
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136 3.5844 2.00000
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137 3.6225 2.00000
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138 3.7677 2.00000
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139 3.9087 2.00000
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140 3.9312 2.00000
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141 3.9347 2.00000
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142 3.9772 2.00000
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143 3.9986 2.00000
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144 4.0063 2.00000
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145 4.1233 2.00000
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146 4.1285 2.00000
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147 4.1796 2.00000
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148 4.2332 2.00000
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149 4.2407 2.00000
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150 4.2913 2.00000
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151 4.3428 2.00000
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152 4.3679 2.00000
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153 4.3770 2.00000
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154 4.3910 2.00000
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155 4.3941 2.00000
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156 4.4287 2.00000
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157 4.4632 2.00000
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158 4.4996 2.00000
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159 4.5019 2.00000
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160 4.5028 2.00000
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161 4.5070 2.00000
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162 4.5820 2.00000
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163 4.6247 2.00000
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164 4.7203 2.00000
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165 4.7308 2.00000
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166 4.7426 2.00000
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167 4.7793 2.00000
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168 4.7932 2.00000
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169 4.8761 2.00000
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170 4.9138 2.00000
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171 4.9579 2.00000
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172 4.9680 2.00000
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173 5.0684 2.00000
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174 5.0884 2.00000
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175 5.1357 2.00000
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176 5.1406 2.00000
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177 5.1443 2.00000
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178 5.1773 2.00000
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179 5.1812 2.00000
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180 5.1883 2.00000
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181 5.2603 2.00000
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|
182 5.3060 2.00000
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183 5.3161 2.00000
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184 5.3166 2.00000
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185 5.3315 2.00000
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186 5.3339 2.00000
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187 5.3698 2.00000
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|
188 5.4204 2.00000
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189 5.4619 2.00000
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|
190 5.4913 2.00000
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|
191 5.5383 2.00000
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192 5.5986 2.00000
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|
193 5.5986 2.00000
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|
194 5.6120 2.00000
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|
195 5.6920 2.00000
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|
196 5.7968 2.00000
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|
197 5.8268 2.00000
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|
198 5.8379 2.00000
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|
199 5.8998 2.00000
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200 5.9013 2.00000
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201 5.9176 2.00000
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|
202 6.0409 2.00000
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|
203 6.0697 2.00000
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|
204 6.0801 2.00000
|
|
205 6.0869 2.00000
|
|
206 6.0904 2.00000
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|
207 6.1337 2.00000
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|
208 6.1425 2.00000
|
|
209 6.1470 2.00000
|
|
210 6.1530 2.00000
|
|
211 6.1540 2.00000
|
|
212 6.1740 2.00000
|
|
213 6.1938 2.00000
|
|
214 6.2049 2.00000
|
|
215 6.2780 2.00000
|
|
216 6.2784 2.00000
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|
217 6.3754 2.00000
|
|
218 6.3930 2.00000
|
|
219 6.3976 2.00000
|
|
220 6.3993 2.00000
|
|
221 6.4049 2.00000
|
|
222 6.4087 2.00000
|
|
223 6.4266 2.00000
|
|
224 6.4633 2.00000
|
|
225 6.5087 2.00000
|
|
226 6.5319 2.00000
|
|
227 6.5389 2.00000
|
|
228 6.5401 2.00000
|
|
229 6.5456 2.00000
|
|
230 6.5911 2.00000
|
|
231 6.5980 2.00000
|
|
232 6.6095 2.00000
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|
233 6.6222 2.00000
|
|
234 6.6845 2.00000
|
|
235 6.6915 2.00000
|
|
236 6.7081 2.00000
|
|
237 6.7301 2.00000
|
|
238 6.7719 2.00000
|
|
239 6.8160 2.00000
|
|
240 6.8548 2.00000
|
|
241 6.9424 2.00000
|
|
242 6.9492 2.00000
|
|
243 7.0120 2.00000
|
|
244 7.0627 2.00000
|
|
245 7.1494 2.00000
|
|
246 7.1734 2.00000
|
|
247 7.1736 2.00000
|
|
248 7.3005 2.00000
|
|
249 7.3832 2.00000
|
|
250 7.3862 2.00000
|
|
251 7.4280 2.00000
|
|
252 7.4449 2.00000
|
|
253 7.5118 2.00000
|
|
254 7.6703 2.00000
|
|
255 7.7025 2.00000
|
|
256 7.8095 2.00000
|
|
257 10.9327 0.00000
|
|
258 11.0469 0.00000
|
|
259 11.1448 0.00000
|
|
260 11.1631 0.00000
|
|
261 11.2953 0.00000
|
|
262 11.3011 0.00000
|
|
263 11.3202 0.00000
|
|
264 11.5294 0.00000
|
|
265 11.5591 0.00000
|
|
266 11.5722 0.00000
|
|
267 11.6188 0.00000
|
|
268 11.6664 0.00000
|
|
269 11.6758 0.00000
|
|
270 11.6773 0.00000
|
|
271 11.6827 0.00000
|
|
272 11.7863 0.00000
|
|
273 11.8178 0.00000
|
|
274 11.8923 0.00000
|
|
275 11.9071 0.00000
|
|
276 11.9735 0.00000
|
|
277 12.0269 0.00000
|
|
278 12.1188 0.00000
|
|
279 12.2479 0.00000
|
|
280 12.4312 0.00000
|
|
281 12.4463 0.00000
|
|
282 12.6839 0.00000
|
|
283 12.7045 0.00000
|
|
284 12.8291 0.00000
|
|
285 12.8712 0.00000
|
|
286 12.9473 0.00000
|
|
287 12.9772 0.00000
|
|
288 13.0120 0.00000
|
|
289 13.0149 0.00000
|
|
290 13.0423 0.00000
|
|
291 13.1172 0.00000
|
|
292 13.1214 0.00000
|
|
293 13.2135 0.00000
|
|
294 13.2347 0.00000
|
|
295 13.2637 0.00000
|
|
296 13.2909 0.00000
|
|
297 13.2917 0.00000
|
|
298 13.3122 0.00000
|
|
299 13.3201 0.00000
|
|
300 13.4477 0.00000
|
|
301 13.5924 0.00000
|
|
302 13.6053 0.00000
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|
303 13.6242 0.00000
|
|
304 13.6593 0.00000
|
|
305 13.6864 0.00000
|
|
306 13.7896 0.00000
|
|
307 13.8048 0.00000
|
|
308 13.8513 0.00000
|
|
309 13.8634 0.00000
|
|
310 13.8909 0.00000
|
|
311 13.8948 0.00000
|
|
312 13.9023 0.00000
|
|
313 13.9586 0.00000
|
|
314 14.0543 0.00000
|
|
315 14.0555 0.00000
|
|
316 14.0672 0.00000
|
|
317 14.1363 0.00000
|
|
318 14.2427 0.00000
|
|
319 14.3170 0.00000
|
|
320 14.3221 0.00000
|
|
321 14.6542 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.219 0.001 0.001 0.000 0.001 0.001 0.000
|
|
25.219 35.187 0.001 0.001 0.000 0.002 0.001 0.000
|
|
0.001 0.001 4.122 -0.000 0.000 7.680 -0.000 0.000
|
|
0.001 0.001 -0.000 4.122 -0.000 -0.000 7.679 -0.000
|
|
0.000 0.000 0.000 -0.000 4.122 0.000 -0.000 7.679
|
|
0.001 0.002 7.680 -0.000 0.000 14.317 -0.000 0.000
|
|
0.001 0.001 -0.000 7.679 -0.000 -0.000 14.317 -0.000
|
|
0.000 0.000 0.000 -0.000 7.679 0.000 -0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.938 -3.579 0.124 -0.045 0.000 -0.043 0.017 -0.000
|
|
-3.579 1.755 -0.061 0.025 -0.000 0.021 -0.009 0.000
|
|
0.124 -0.061 4.059 -0.082 -0.000 -1.104 0.026 0.000
|
|
-0.045 0.025 -0.082 3.911 -0.000 0.026 -1.055 0.000
|
|
0.000 -0.000 -0.000 -0.000 3.828 0.000 0.000 -1.032
|
|
-0.043 0.021 -1.104 0.026 0.000 0.316 -0.008 -0.000
|
|
0.017 -0.009 0.026 -1.055 0.000 -0.008 0.300 -0.000
|
|
-0.000 0.000 0.000 0.000 -1.032 -0.000 -0.000 0.293
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 3.1813: real time 3.1835
|
|
FORLOC: cpu time 0.0438: real time 0.0437
|
|
FORNL : cpu time 35.8388: real time 35.8041
|
|
STRESS: cpu time 71.5754: real time 71.5871
|
|
FORCOR: cpu time 0.1403: real time 0.1402
|
|
FORHAR: cpu time 0.0498: real time 0.0499
|
|
MIXING: cpu time 0.1164: real time 0.1164
|
|
OFIELD: cpu time 0.0001: real time 0.0001
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 710.18971 710.18971 710.18971
|
|
Ewald -6077.36132 -6077.50755 -6004.50200 0.00000 -121.47139 0.00000
|
|
Hartree 672.00614 671.94936 714.77854 -0.00000 -11.32440 0.00000
|
|
E(xc) -1819.59376 -1819.59999 -1817.93946 -0.00000 0.74972 0.00000
|
|
Local -1293.33001 -1292.59586 -1400.33791 0.00000 126.00390 -0.00000
|
|
n-local 2163.58311 2163.61901 2149.54385 -0.00000 -18.58496 0.00000
|
|
augment -367.32718 -367.31456 -366.65166 0.00000 1.14162 0.00000
|
|
Kinetic 6013.03084 6013.36106 6015.48113 0.00000 14.36263 -0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 1.19754 2.10119 0.56221 0.00000 -9.12289 -0.00000
|
|
in kB 1.43628 2.52008 0.67429 0.00000 -10.94163 -0.00000
|
|
external pressure = 1.54 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
|
|
0.445E-08 0.172E+01 -.119E+01 0.393E-11 -.141E+01 0.943E+00 0.359E-09 -.875E+00 0.266E+00 -.493E-08 0.126E-06 -.147E-06
|
|
0.471E-08 0.155E+01 -.119E+01 0.454E-11 -.128E+01 0.941E+00 0.104E-07 -.794E+00 0.265E+00 -.153E-07 0.127E-06 -.629E-07
|
|
-.571E-08 0.162E+01 -.905E+00 -.304E-10 -.130E+01 0.976E+00 0.186E-08 -.866E+00 -.557E-01 0.377E-08 0.125E-06 0.621E-09
|
|
-.167E-07 0.147E+01 -.901E+00 -.295E-10 -.118E+01 0.973E+00 0.107E-07 -.791E+00 -.573E-01 0.599E-08 0.944E-07 0.139E-06
|
|
-.547E-09 0.172E+01 -.119E+01 -.298E-10 -.141E+01 0.943E+00 0.351E-09 -.875E+00 0.266E+00 -.459E-09 0.131E-06 -.136E-06
|
|
-.164E-07 0.155E+01 -.119E+01 -.288E-10 -.128E+01 0.941E+00 0.788E-08 -.794E+00 0.265E+00 0.875E-08 0.106E-06 -.721E-07
|
|
-.490E-08 0.162E+01 -.905E+00 0.405E-11 -.130E+01 0.976E+00 0.218E-08 -.865E+00 -.558E-01 0.285E-08 0.151E-06 0.471E-08
|
|
-.164E-07 0.147E+01 -.901E+00 0.457E-11 -.118E+01 0.973E+00 0.914E-08 -.791E+00 -.573E-01 0.751E-08 0.129E-06 0.120E-06
|
|
-.175E-08 0.172E+01 -.119E+01 0.398E-11 -.141E+01 0.943E+00 -.576E-09 -.875E+00 0.266E+00 0.205E-08 0.130E-06 -.148E-06
|
|
0.739E-08 0.156E+01 -.119E+01 0.457E-11 -.128E+01 0.941E+00 0.979E-08 -.794E+00 0.265E+00 -.187E-07 0.124E-06 -.635E-07
|
|
-.801E-08 0.162E+01 -.905E+00 -.303E-10 -.130E+01 0.976E+00 0.100E-08 -.865E+00 -.558E-01 0.605E-08 0.126E-06 -.378E-08
|
|
-.148E-07 0.147E+01 -.901E+00 -.295E-10 -.118E+01 0.973E+00 0.140E-07 -.791E+00 -.573E-01 0.105E-08 0.951E-07 0.140E-06
|
|
-.758E-08 0.172E+01 -.119E+01 -.297E-10 -.141E+01 0.943E+00 -.851E-09 -.875E+00 0.266E+00 0.833E-08 0.139E-06 -.134E-06
|
|
-.203E-07 0.155E+01 -.119E+01 -.287E-10 -.128E+01 0.941E+00 0.839E-08 -.794E+00 0.265E+00 0.132E-07 0.107E-06 -.680E-07
|
|
-.653E-08 0.162E+01 -.905E+00 0.403E-11 -.130E+01 0.976E+00 0.626E-08 -.865E+00 -.558E-01 0.824E-09 0.149E-06 0.435E-08
|
|
-.163E-07 0.147E+01 -.901E+00 0.463E-11 -.118E+01 0.973E+00 0.829E-08 -.791E+00 -.573E-01 0.808E-08 0.133E-06 0.119E-06
|
|
-.485E-08 0.172E+01 -.119E+01 0.284E-11 -.141E+01 0.943E+00 -.688E-09 -.875E+00 0.266E+00 0.463E-08 0.128E-06 -.146E-06
|
|
-.232E-07 0.155E+01 -.119E+01 0.293E-11 -.128E+01 0.941E+00 0.800E-08 -.794E+00 0.265E+00 0.161E-07 0.130E-06 -.636E-07
|
|
0.251E-08 0.162E+01 -.905E+00 0.304E-11 -.130E+01 0.976E+00 0.113E-09 -.866E+00 -.557E-01 -.326E-08 0.129E-06 0.139E-08
|
|
-.126E-07 0.147E+01 -.901E+00 0.292E-11 -.118E+01 0.973E+00 0.971E-08 -.791E+00 -.573E-01 0.180E-08 0.888E-07 0.118E-06
|
|
0.217E-09 0.172E+01 -.119E+01 0.291E-11 -.141E+01 0.943E+00 0.698E-09 -.875E+00 0.266E+00 -.139E-08 0.131E-06 -.128E-06
|
|
-.287E-08 0.155E+01 -.119E+01 0.287E-11 -.128E+01 0.941E+00 0.939E-08 -.794E+00 0.265E+00 -.654E-08 0.122E-06 -.631E-07
|
|
-.352E-08 0.162E+01 -.905E+00 0.291E-11 -.130E+01 0.976E+00 0.387E-08 -.865E+00 -.558E-01 -.700E-09 0.147E-06 0.676E-08
|
|
-.149E-07 0.147E+01 -.901E+00 0.284E-11 -.118E+01 0.973E+00 0.101E-07 -.791E+00 -.573E-01 0.453E-08 0.131E-06 0.110E-06
|
|
0.177E-08 0.172E+01 -.119E+01 0.285E-11 -.141E+01 0.943E+00 0.109E-08 -.875E+00 0.266E+00 -.394E-08 0.127E-06 -.143E-06
|
|
-.292E-07 0.156E+01 -.119E+01 0.286E-11 -.128E+01 0.941E+00 0.799E-08 -.794E+00 0.265E+00 0.223E-07 0.133E-06 -.641E-07
|
|
0.172E-08 0.162E+01 -.905E+00 0.300E-11 -.130E+01 0.976E+00 0.277E-08 -.865E+00 -.558E-01 -.455E-08 0.126E-06 0.242E-08
|
|
-.132E-07 0.147E+01 -.901E+00 0.295E-11 -.118E+01 0.973E+00 0.906E-08 -.791E+00 -.573E-01 0.424E-08 0.897E-07 0.121E-06
|
|
0.513E-08 0.172E+01 -.119E+01 0.293E-11 -.141E+01 0.943E+00 0.334E-09 -.875E+00 0.266E+00 -.612E-08 0.130E-06 -.126E-06
|
|
-.817E-09 0.155E+01 -.119E+01 0.284E-11 -.128E+01 0.941E+00 0.103E-07 -.794E+00 0.265E+00 -.956E-08 0.120E-06 -.643E-07
|
|
-.797E-09 0.162E+01 -.905E+00 0.280E-11 -.130E+01 0.976E+00 -.239E-09 -.865E+00 -.558E-01 0.330E-09 0.147E-06 0.443E-08
|
|
-.142E-07 0.147E+01 -.901E+00 0.284E-11 -.118E+01 0.973E+00 0.123E-07 -.791E+00 -.573E-01 0.104E-08 0.132E-06 0.110E-06
|
|
0.647E-08 0.172E+01 -.119E+01 0.283E-11 -.141E+01 0.943E+00 0.164E-08 -.875E+00 0.266E+00 -.835E-08 0.127E-06 -.145E-06
|
|
0.331E-08 0.155E+01 -.119E+01 0.288E-11 -.128E+01 0.941E+00 0.102E-07 -.794E+00 0.265E+00 -.139E-07 0.126E-06 -.644E-07
|
|
-.439E-08 0.162E+01 -.905E+00 0.280E-11 -.130E+01 0.976E+00 0.748E-09 -.866E+00 -.557E-01 0.353E-08 0.127E-06 0.338E-08
|
|
-.167E-07 0.147E+01 -.901E+00 0.273E-11 -.118E+01 0.973E+00 0.108E-07 -.791E+00 -.573E-01 0.516E-08 0.929E-07 0.139E-06
|
|
-.163E-08 0.172E+01 -.119E+01 0.278E-11 -.141E+01 0.943E+00 0.160E-08 -.875E+00 0.266E+00 -.144E-09 0.130E-06 -.129E-06
|
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-.148E-07 0.155E+01 -.119E+01 0.276E-11 -.128E+01 0.941E+00 0.784E-08 -.794E+00 0.265E+00 0.696E-08 0.105E-06 -.733E-07
|
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-.734E-08 0.162E+01 -.905E+00 0.287E-11 -.130E+01 0.976E+00 0.291E-08 -.865E+00 -.558E-01 0.463E-08 0.150E-06 0.421E-08
|
|
-.129E-07 0.147E+01 -.901E+00 0.282E-11 -.118E+01 0.973E+00 0.901E-08 -.791E+00 -.573E-01 0.437E-08 0.133E-06 0.115E-06
|
|
-.163E-08 0.172E+01 -.119E+01 0.288E-11 -.141E+01 0.943E+00 0.543E-09 -.875E+00 0.266E+00 0.153E-08 0.127E-06 -.142E-06
|
|
0.980E-08 0.156E+01 -.119E+01 0.285E-11 -.128E+01 0.941E+00 0.113E-07 -.794E+00 0.265E+00 -.221E-07 0.123E-06 -.646E-07
|
|
-.486E-08 0.162E+01 -.905E+00 0.276E-11 -.130E+01 0.976E+00 0.372E-09 -.865E+00 -.558E-01 0.471E-08 0.128E-06 -.426E-08
|
|
-.174E-07 0.147E+01 -.901E+00 0.280E-11 -.118E+01 0.973E+00 0.116E-07 -.791E+00 -.573E-01 0.550E-08 0.900E-07 0.136E-06
|
|
-.413E-08 0.172E+01 -.119E+01 0.282E-11 -.141E+01 0.943E+00 0.224E-08 -.875E+00 0.266E+00 0.174E-08 0.140E-06 -.131E-06
|
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-.192E-07 0.155E+01 -.119E+01 0.280E-11 -.128E+01 0.941E+00 0.737E-08 -.794E+00 0.265E+00 0.120E-07 0.109E-06 -.681E-07
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-.784E-08 0.162E+01 -.905E+00 0.284E-11 -.130E+01 0.976E+00 0.547E-08 -.865E+00 -.558E-01 0.335E-08 0.147E-06 0.329E-09
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-.169E-07 0.147E+01 -.901E+00 0.284E-11 -.118E+01 0.973E+00 0.685E-08 -.791E+00 -.573E-01 0.103E-07 0.135E-06 0.116E-06
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-.886E-08 0.172E+01 -.119E+01 0.402E-11 -.141E+01 0.943E+00 0.182E-08 -.875E+00 0.266E+00 0.757E-08 0.130E-06 -.145E-06
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-.245E-07 0.155E+01 -.119E+01 0.461E-11 -.128E+01 0.941E+00 0.756E-08 -.794E+00 0.265E+00 0.179E-07 0.131E-06 -.638E-07
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-.879E-09 0.162E+01 -.905E+00 0.299E-11 -.130E+01 0.976E+00 -.262E-09 -.866E+00 -.557E-01 0.121E-08 0.127E-06 -.210E-08
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-.137E-07 0.147E+01 -.901E+00 0.301E-11 -.118E+01 0.973E+00 0.133E-07 -.791E+00 -.573E-01 0.774E-09 0.845E-07 0.114E-06
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-.297E-07 0.156E+01 -.119E+01 0.452E-11 -.128E+01 0.941E+00 0.753E-08 -.794E+00 0.265E+00 0.237E-07 0.132E-06 -.577E-07
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-.195E-08 0.162E+01 -.905E+00 0.303E-11 -.130E+01 0.976E+00 0.309E-08 -.865E+00 -.558E-01 -.967E-09 0.128E-06 0.133E-09
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-.143E-07 0.147E+01 -.901E+00 0.303E-11 -.118E+01 0.973E+00 0.102E-07 -.791E+00 -.573E-01 0.380E-08 0.884E-07 0.118E-06
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0.419E-08 0.172E+01 -.119E+01 0.292E-11 -.141E+01 0.943E+00 0.283E-09 -.875E+00 0.266E+00 -.483E-08 0.130E-06 -.118E-06
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0.100E-08 -.997E+00 0.104E+01 -.182E-11 0.122E+01 -.100E+01 0.136E-08 0.272E+00 -.592E-01 -.251E-08 -.111E-05 0.196E-06
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-.173E-08 -.109E+01 0.104E+01 -.183E-11 0.134E+01 -.100E+01 0.162E-08 0.282E+00 -.591E-01 0.677E-10 -.108E-05 0.404E-06
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-.454E-08 -.112E+01 0.604E+00 -.474E-11 0.136E+01 -.917E+00 -.206E-09 0.325E+00 0.298E+00 0.488E-08 -.108E-05 -.431E-06
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0.378E-08 -.997E+00 0.104E+01 -.744E-11 0.122E+01 -.100E+01 0.842E-09 0.272E+00 -.592E-01 -.389E-08 -.110E-05 0.192E-06
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-.876E-08 -.109E+01 0.104E+01 -.529E-11 0.134E+01 -.100E+01 0.208E-09 0.282E+00 -.591E-01 0.703E-08 -.107E-05 0.402E-06
|
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0.186E-08 -.112E+01 0.603E+00 -.176E-11 0.136E+01 -.917E+00 -.134E-08 0.325E+00 0.298E+00 0.268E-09 -.106E-05 -.429E-06
|
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-.592E-08 -.103E+01 0.602E+00 -.188E-11 0.123E+01 -.915E+00 -.193E-08 0.313E+00 0.299E+00 0.411E-08 -.114E-05 -.354E-06
|
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-.154E-08 -.997E+00 0.104E+01 -.182E-11 0.122E+01 -.100E+01 0.198E-08 0.272E+00 -.592E-01 -.108E-08 -.111E-05 0.198E-06
|
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-.197E-08 -.109E+01 0.104E+01 -.182E-11 0.134E+01 -.100E+01 0.203E-08 0.282E+00 -.592E-01 -.125E-08 -.107E-05 0.404E-06
|
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0.146E-08 -.113E+01 0.603E+00 -.477E-11 0.136E+01 -.917E+00 0.180E-09 0.325E+00 0.298E+00 -.104E-08 -.109E-05 -.431E-06
|
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-.172E-07 -.103E+01 0.602E+00 -.667E-11 0.123E+01 -.915E+00 -.104E-08 0.313E+00 0.299E+00 0.135E-07 -.114E-05 -.349E-06
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-.541E-08 -.997E+00 0.104E+01 -.753E-11 0.122E+01 -.100E+01 0.157E-09 0.272E+00 -.592E-01 0.427E-08 -.110E-05 0.192E-06
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-.112E-07 -.109E+01 0.104E+01 -.540E-11 0.134E+01 -.100E+01 0.263E-09 0.282E+00 -.591E-01 0.938E-08 -.107E-05 0.398E-06
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-.370E-08 -.112E+01 0.604E+00 -.179E-11 0.136E+01 -.917E+00 -.784E-09 0.325E+00 0.298E+00 0.421E-08 -.105E-05 -.426E-06
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-.273E-08 -.103E+01 0.602E+00 -.181E-11 0.123E+01 -.915E+00 -.168E-08 0.313E+00 0.299E+00 0.126E-08 -.113E-05 -.353E-06
|
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-.292E-08 -.997E+00 0.104E+01 0.278E-11 0.122E+01 -.100E+01 -.129E-08 0.272E+00 -.592E-01 0.357E-08 -.111E-05 0.194E-06
|
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-.932E-08 -.109E+01 0.104E+01 0.275E-11 0.134E+01 -.100E+01 -.344E-09 0.282E+00 -.591E-01 0.831E-08 -.108E-05 0.403E-06
|
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0.519E-08 -.112E+01 0.604E+00 0.394E-11 0.136E+01 -.917E+00 -.118E-08 0.325E+00 0.298E+00 -.302E-08 -.109E-05 -.429E-06
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-.605E-08 -.103E+01 0.602E+00 0.396E-11 0.123E+01 -.915E+00 0.108E-09 0.313E+00 0.299E+00 0.325E-08 -.113E-05 -.352E-06
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-.257E-08 -.997E+00 0.104E+01 0.394E-11 0.122E+01 -.100E+01 0.186E-08 0.272E+00 -.592E-01 -.659E-09 -.110E-05 0.184E-06
|
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-.143E-09 -.109E+01 0.104E+01 0.396E-11 0.134E+01 -.100E+01 -.867E-09 0.282E+00 -.591E-01 0.407E-09 -.107E-05 0.401E-06
|
|
0.229E-08 -.112E+01 0.603E+00 0.282E-11 0.136E+01 -.917E+00 -.382E-09 0.325E+00 0.298E+00 -.127E-08 -.106E-05 -.430E-06
|
|
-.145E-07 -.103E+01 0.602E+00 0.276E-11 0.123E+01 -.915E+00 -.656E-09 0.313E+00 0.299E+00 0.113E-07 -.113E-05 -.356E-06
|
|
0.170E-08 -.997E+00 0.104E+01 0.282E-11 0.122E+01 -.100E+01 0.786E-10 0.272E+00 -.592E-01 -.145E-08 -.111E-05 0.192E-06
|
|
-.968E-08 -.109E+01 0.104E+01 0.279E-11 0.134E+01 -.100E+01 0.112E-09 0.282E+00 -.592E-01 0.772E-08 -.107E-05 0.404E-06
|
|
0.410E-08 -.113E+01 0.603E+00 0.392E-11 0.136E+01 -.917E+00 -.146E-08 0.325E+00 0.298E+00 -.193E-08 -.109E-05 -.429E-06
|
|
-.502E-08 -.103E+01 0.602E+00 0.397E-11 0.123E+01 -.915E+00 -.684E-10 0.313E+00 0.299E+00 0.207E-08 -.114E-05 -.352E-06
|
|
0.729E-08 -.997E+00 0.104E+01 0.398E-11 0.122E+01 -.100E+01 0.142E-08 0.272E+00 -.592E-01 -.801E-08 -.110E-05 0.183E-06
|
|
0.520E-09 -.109E+01 0.104E+01 0.394E-11 0.134E+01 -.100E+01 -.742E-10 0.282E+00 -.591E-01 -.738E-09 -.107E-05 0.403E-06
|
|
0.938E-08 -.112E+01 0.604E+00 0.272E-11 0.136E+01 -.917E+00 -.166E-09 0.325E+00 0.298E+00 -.721E-08 -.106E-05 -.429E-06
|
|
-.169E-07 -.103E+01 0.602E+00 0.280E-11 0.123E+01 -.915E+00 0.245E-09 0.313E+00 0.299E+00 0.127E-07 -.113E-05 -.355E-06
|
|
0.496E-08 -.997E+00 0.104E+01 0.275E-11 0.122E+01 -.100E+01 0.187E-08 0.272E+00 -.592E-01 -.612E-08 -.111E-05 0.196E-06
|
|
-.228E-08 -.109E+01 0.104E+01 0.276E-11 0.134E+01 -.100E+01 0.863E-09 0.282E+00 -.591E-01 0.105E-08 -.108E-05 0.402E-06
|
|
-.133E-08 -.112E+01 0.604E+00 0.289E-11 0.136E+01 -.917E+00 0.127E-09 0.325E+00 0.298E+00 0.126E-08 -.108E-05 -.430E-06
|
|
-.139E-07 -.103E+01 0.602E+00 0.281E-11 0.123E+01 -.915E+00 -.476E-09 0.313E+00 0.299E+00 0.100E-07 -.114E-05 -.351E-06
|
|
-.538E-09 -.997E+00 0.104E+01 0.283E-11 0.122E+01 -.100E+01 -.233E-09 0.272E+00 -.592E-01 -.204E-10 -.110E-05 0.190E-06
|
|
-.472E-08 -.109E+01 0.104E+01 0.282E-11 0.134E+01 -.100E+01 -.573E-10 0.282E+00 -.591E-01 0.384E-08 -.107E-05 0.403E-06
|
|
0.165E-08 -.112E+01 0.603E+00 0.284E-11 0.136E+01 -.917E+00 -.129E-08 0.325E+00 0.298E+00 0.681E-09 -.106E-05 -.428E-06
|
|
-.568E-08 -.103E+01 0.602E+00 0.278E-11 0.123E+01 -.915E+00 -.113E-08 0.313E+00 0.299E+00 0.304E-08 -.113E-05 -.354E-06
|
|
-.528E-08 -.997E+00 0.104E+01 0.280E-11 0.122E+01 -.100E+01 0.212E-08 0.272E+00 -.592E-01 0.187E-08 -.111E-05 0.196E-06
|
|
-.301E-08 -.109E+01 0.104E+01 0.280E-11 0.134E+01 -.100E+01 0.143E-08 0.282E+00 -.592E-01 0.157E-09 -.107E-05 0.403E-06
|
|
0.137E-08 -.113E+01 0.603E+00 0.280E-11 0.136E+01 -.917E+00 -.367E-09 0.325E+00 0.298E+00 0.158E-09 -.109E-05 -.430E-06
|
|
-.186E-07 -.103E+01 0.602E+00 0.280E-11 0.123E+01 -.915E+00 -.831E-09 0.313E+00 0.299E+00 0.145E-07 -.115E-05 -.348E-06
|
|
-.354E-08 -.997E+00 0.104E+01 0.281E-11 0.122E+01 -.100E+01 0.280E-10 0.272E+00 -.592E-01 0.205E-08 -.110E-05 0.194E-06
|
|
-.105E-07 -.109E+01 0.104E+01 0.280E-11 0.134E+01 -.100E+01 -.420E-09 0.282E+00 -.591E-01 0.955E-08 -.107E-05 0.399E-06
|
|
-.350E-08 -.112E+01 0.604E+00 0.279E-11 0.136E+01 -.917E+00 -.126E-08 0.325E+00 0.298E+00 0.469E-08 -.105E-05 -.426E-06
|
|
-.356E-08 -.103E+01 0.602E+00 0.276E-11 0.123E+01 -.915E+00 -.115E-08 0.313E+00 0.299E+00 0.107E-08 -.113E-05 -.354E-06
|
|
-.452E-08 -.997E+00 0.104E+01 -.188E-11 0.122E+01 -.100E+01 -.109E-08 0.272E+00 -.592E-01 0.517E-08 -.111E-05 0.195E-06
|
|
-.818E-08 -.109E+01 0.104E+01 -.177E-11 0.134E+01 -.100E+01 -.448E-09 0.282E+00 -.591E-01 0.737E-08 -.108E-05 0.404E-06
|
|
0.449E-08 -.112E+01 0.604E+00 0.399E-11 0.136E+01 -.917E+00 -.100E-08 0.325E+00 0.298E+00 -.214E-08 -.108E-05 -.429E-06
|
|
-.919E-08 -.103E+01 0.602E+00 0.398E-11 0.123E+01 -.915E+00 0.567E-10 0.313E+00 0.299E+00 0.586E-08 -.113E-05 -.351E-06
|
|
-.634E-09 -.997E+00 0.104E+01 0.389E-11 0.122E+01 -.100E+01 0.205E-08 0.272E+00 -.592E-01 -.171E-08 -.110E-05 0.186E-06
|
|
-.213E-08 -.109E+01 0.104E+01 0.395E-11 0.134E+01 -.100E+01 -.314E-09 0.282E+00 -.591E-01 0.178E-08 -.106E-05 0.404E-06
|
|
0.380E-08 -.112E+01 0.603E+00 -.186E-11 0.136E+01 -.917E+00 -.981E-09 0.325E+00 0.298E+00 -.185E-08 -.106E-05 -.430E-06
|
|
-.160E-07 -.103E+01 0.602E+00 -.188E-11 0.123E+01 -.915E+00 -.178E-09 0.313E+00 0.299E+00 0.122E-07 -.113E-05 -.357E-06
|
|
0.254E-08 -.997E+00 0.104E+01 -.178E-11 0.122E+01 -.100E+01 -.218E-09 0.272E+00 -.592E-01 -.187E-08 -.111E-05 0.193E-06
|
|
-.119E-07 -.109E+01 0.104E+01 -.182E-11 0.134E+01 -.100E+01 -.213E-09 0.282E+00 -.592E-01 0.104E-07 -.107E-05 0.403E-06
|
|
0.460E-09 -.113E+01 0.603E+00 0.397E-11 0.136E+01 -.917E+00 -.165E-08 0.325E+00 0.298E+00 0.161E-08 -.109E-05 -.428E-06
|
|
-.590E-08 -.103E+01 0.602E+00 0.389E-11 0.123E+01 -.915E+00 0.279E-09 0.313E+00 0.299E+00 0.293E-08 -.114E-05 -.352E-06
|
|
0.442E-08 -.997E+00 0.104E+01 0.395E-11 0.122E+01 -.100E+01 0.201E-08 0.272E+00 -.592E-01 -.609E-08 -.110E-05 0.182E-06
|
|
-.213E-08 -.109E+01 0.104E+01 0.390E-11 0.134E+01 -.100E+01 0.285E-09 0.282E+00 -.591E-01 0.110E-08 -.107E-05 0.402E-06
|
|
0.726E-08 -.112E+01 0.604E+00 -.174E-11 0.136E+01 -.917E+00 -.523E-09 0.325E+00 0.298E+00 -.495E-08 -.106E-05 -.429E-06
|
|
-.177E-07 -.103E+01 0.602E+00 -.175E-11 0.123E+01 -.915E+00 -.424E-09 0.313E+00 0.299E+00 0.140E-07 -.113E-05 -.355E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
-.701E-06 0.341E+02 -.143E+02 -.422E-12 -.171E-12 0.120E-12 0.357E-06 -.341E+02 0.143E+02 0.267E-06 -.622E-04 -.426E-05
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.54402 0.89995 2.52649 0.000000 -0.557988 0.016522
|
|
1.54402 4.46572 7.58140 0.000000 -0.516069 0.015108
|
|
12.35220 0.00824 10.10826 0.000000 -0.540507 0.015070
|
|
12.35220 0.00823 5.05336 0.000000 -0.498491 0.014342
|
|
12.35220 3.57428 2.52649 -0.000000 -0.558071 0.016509
|
|
12.35220 1.79139 7.58140 0.000000 -0.516053 0.015098
|
|
1.54402 2.68255 10.10826 0.000000 -0.540163 0.015097
|
|
1.54402 2.68255 5.05336 0.000000 -0.498401 0.014311
|
|
1.54402 6.24860 2.52649 0.000000 -0.558062 0.016514
|
|
1.54402 9.81437 7.58140 -0.000000 -0.516037 0.015121
|
|
12.35220 5.35688 10.10826 -0.000000 -0.540192 0.015082
|
|
12.35220 5.35688 5.05336 0.000000 -0.498387 0.014320
|
|
12.35220 8.92293 2.52649 0.000000 -0.558082 0.016506
|
|
12.35220 7.14004 7.58140 0.000000 -0.516070 0.015118
|
|
1.54402 8.03120 10.10826 0.000000 -0.540165 0.015083
|
|
1.54402 8.03120 5.05336 0.000000 -0.498379 0.014315
|
|
4.63208 0.89995 2.52649 -0.000000 -0.557988 0.016522
|
|
4.63208 4.46572 7.58140 0.000000 -0.516069 0.015108
|
|
3.08805 0.00824 10.10826 -0.000000 -0.540507 0.015070
|
|
3.08805 0.00823 5.05336 -0.000000 -0.498491 0.014342
|
|
3.08805 3.57428 2.52649 0.000000 -0.558071 0.016509
|
|
3.08805 1.79139 7.58140 0.000000 -0.516053 0.015098
|
|
4.63208 2.68255 10.10826 0.000000 -0.540163 0.015097
|
|
4.63208 2.68255 5.05336 0.000000 -0.498401 0.014311
|
|
4.63208 6.24860 2.52649 -0.000000 -0.558062 0.016514
|
|
4.63208 9.81437 7.58140 0.000000 -0.516037 0.015121
|
|
3.08805 5.35688 10.10826 0.000000 -0.540192 0.015082
|
|
3.08805 5.35688 5.05336 0.000000 -0.498387 0.014320
|
|
3.08805 8.92293 2.52649 -0.000000 -0.558082 0.016506
|
|
3.08805 7.14004 7.58140 0.000000 -0.516070 0.015118
|
|
4.63208 8.03120 10.10826 -0.000000 -0.540165 0.015083
|
|
4.63208 8.03120 5.05336 -0.000000 -0.498379 0.014315
|
|
7.72012 0.89995 2.52649 0.000000 -0.557988 0.016522
|
|
7.72012 4.46572 7.58140 0.000000 -0.516069 0.015108
|
|
6.17610 0.00824 10.10826 0.000000 -0.540507 0.015070
|
|
6.17610 0.00823 5.05336 -0.000000 -0.498491 0.014342
|
|
6.17610 3.57428 2.52649 0.000000 -0.558071 0.016509
|
|
6.17610 1.79139 7.58140 0.000000 -0.516053 0.015098
|
|
7.72012 2.68255 10.10826 0.000000 -0.540163 0.015097
|
|
7.72012 2.68255 5.05336 0.000000 -0.498401 0.014311
|
|
7.72012 6.24860 2.52649 0.000000 -0.558062 0.016514
|
|
7.72012 9.81437 7.58140 -0.000000 -0.516037 0.015121
|
|
6.17610 5.35688 10.10826 0.000000 -0.540192 0.015082
|
|
6.17610 5.35688 5.05336 0.000000 -0.498387 0.014320
|
|
6.17610 8.92293 2.52649 0.000000 -0.558082 0.016506
|
|
6.17610 7.14004 7.58140 0.000000 -0.516070 0.015118
|
|
7.72012 8.03120 10.10826 0.000000 -0.540165 0.015083
|
|
7.72012 8.03120 5.05336 0.000000 -0.498379 0.014315
|
|
10.80818 0.89995 2.52649 0.000000 -0.557988 0.016522
|
|
10.80818 4.46572 7.58140 0.000000 -0.516069 0.015108
|
|
9.26415 0.00824 10.10826 0.000000 -0.540507 0.015070
|
|
9.26415 0.00823 5.05336 0.000000 -0.498491 0.014342
|
|
9.26415 3.57428 2.52649 0.000000 -0.558071 0.016509
|
|
9.26415 1.79139 7.58140 0.000000 -0.516053 0.015098
|
|
10.80818 2.68255 10.10826 0.000000 -0.540163 0.015097
|
|
10.80818 2.68255 5.05336 -0.000000 -0.498401 0.014311
|
|
10.80818 6.24860 2.52649 0.000000 -0.558062 0.016514
|
|
10.80818 9.81437 7.58140 0.000000 -0.516037 0.015121
|
|
9.26415 5.35688 10.10826 0.000000 -0.540192 0.015082
|
|
9.26415 5.35688 5.05336 0.000000 -0.498387 0.014320
|
|
9.26415 8.92293 2.52649 0.000000 -0.558082 0.016506
|
|
9.26415 7.14004 7.58140 -0.000000 -0.516070 0.015118
|
|
10.80818 8.03120 10.10826 -0.000000 -0.540165 0.015083
|
|
10.80818 8.03120 5.05336 0.000000 -0.498379 0.014315
|
|
1.54402 0.87231 4.42750 0.000000 0.495949 -0.015221
|
|
1.54402 4.43807 9.48239 0.000000 0.536941 -0.015721
|
|
0.00000 10.67730 1.89353 0.000000 0.562232 -0.015722
|
|
0.00000 10.67730 6.94841 -0.000000 0.517609 -0.014393
|
|
0.00000 3.54664 4.42750 0.000000 0.495866 -0.015200
|
|
0.00000 1.76375 9.48239 -0.000000 0.537072 -0.015750
|
|
1.54402 2.65432 1.89353 0.000000 0.562185 -0.015710
|
|
1.54402 2.65432 6.94841 -0.000000 0.517691 -0.014378
|
|
1.54402 6.22096 4.42750 -0.000000 0.495867 -0.015201
|
|
1.54402 9.78672 9.48239 -0.000000 0.537045 -0.015694
|
|
0.00000 5.32865 1.89353 0.000000 0.562220 -0.015715
|
|
0.00000 5.32865 6.94841 -0.000000 0.517684 -0.014389
|
|
0.00000 8.89529 4.42750 -0.000000 0.495903 -0.015191
|
|
0.00000 7.11240 9.48239 -0.000000 0.536943 -0.015721
|
|
1.54402 8.00297 1.89353 0.000000 0.562221 -0.015714
|
|
1.54402 8.00297 6.94841 -0.000000 0.517689 -0.014394
|
|
4.63208 0.87231 4.42750 -0.000000 0.495949 -0.015221
|
|
4.63208 4.43807 9.48239 -0.000000 0.536941 -0.015721
|
|
3.08805 10.67730 1.89353 0.000000 0.562232 -0.015722
|
|
3.08805 10.67730 6.94841 -0.000000 0.517609 -0.014393
|
|
3.08805 3.54664 4.42750 -0.000000 0.495866 -0.015200
|
|
3.08805 1.76375 9.48239 0.000000 0.537072 -0.015750
|
|
4.63208 2.65432 1.89353 0.000000 0.562185 -0.015710
|
|
4.63208 2.65432 6.94841 -0.000000 0.517691 -0.014378
|
|
4.63208 6.22096 4.42750 0.000000 0.495867 -0.015201
|
|
4.63208 9.78672 9.48239 -0.000000 0.537045 -0.015694
|
|
3.08805 5.32865 1.89353 0.000000 0.562220 -0.015715
|
|
3.08805 5.32865 6.94841 -0.000000 0.517684 -0.014389
|
|
3.08805 8.89529 4.42750 0.000000 0.495903 -0.015191
|
|
3.08805 7.11240 9.48239 0.000000 0.536943 -0.015721
|
|
4.63208 8.00297 1.89353 0.000000 0.562221 -0.015714
|
|
4.63208 8.00297 6.94841 -0.000000 0.517689 -0.014394
|
|
7.72012 0.87231 4.42750 0.000000 0.495949 -0.015221
|
|
7.72012 4.43807 9.48239 0.000000 0.536941 -0.015721
|
|
6.17610 10.67730 1.89353 0.000000 0.562232 -0.015722
|
|
6.17610 10.67730 6.94841 -0.000000 0.517609 -0.014393
|
|
6.17610 3.54664 4.42750 -0.000000 0.495866 -0.015200
|
|
6.17610 1.76375 9.48239 -0.000000 0.537072 -0.015750
|
|
7.72012 2.65432 1.89353 0.000000 0.562185 -0.015710
|
|
7.72012 2.65432 6.94841 -0.000000 0.517691 -0.014378
|
|
7.72012 6.22096 4.42750 -0.000000 0.495867 -0.015201
|
|
7.72012 9.78672 9.48239 -0.000000 0.537045 -0.015694
|
|
6.17610 5.32865 1.89353 0.000000 0.562220 -0.015715
|
|
6.17610 5.32865 6.94841 -0.000000 0.517684 -0.014389
|
|
6.17610 8.89529 4.42750 -0.000000 0.495903 -0.015191
|
|
6.17610 7.11240 9.48239 -0.000000 0.536943 -0.015721
|
|
7.72012 8.00297 1.89353 0.000000 0.562221 -0.015714
|
|
7.72012 8.00297 6.94841 -0.000000 0.517689 -0.014394
|
|
10.80818 0.87231 4.42750 0.000000 0.495949 -0.015221
|
|
10.80818 4.43807 9.48239 -0.000000 0.536941 -0.015721
|
|
9.26415 10.67730 1.89353 0.000000 0.562232 -0.015722
|
|
9.26415 10.67730 6.94841 -0.000000 0.517609 -0.014393
|
|
9.26415 3.54664 4.42750 0.000000 0.495866 -0.015200
|
|
9.26415 1.76375 9.48239 -0.000000 0.537072 -0.015750
|
|
10.80818 2.65432 1.89353 0.000000 0.562185 -0.015710
|
|
10.80818 2.65432 6.94841 -0.000000 0.517691 -0.014378
|
|
10.80818 6.22096 4.42750 0.000000 0.495867 -0.015201
|
|
10.80818 9.78672 9.48239 -0.000000 0.537045 -0.015694
|
|
9.26415 5.32865 1.89353 0.000000 0.562220 -0.015715
|
|
9.26415 5.32865 6.94841 -0.000000 0.517684 -0.014389
|
|
9.26415 8.89529 4.42750 0.000000 0.495903 -0.015191
|
|
9.26415 7.11240 9.48239 -0.000000 0.536943 -0.015721
|
|
10.80818 8.00297 1.89353 0.000000 0.562221 -0.015714
|
|
10.80818 8.00297 6.94841 -0.000000 0.517689 -0.014394
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.000000 0.001727 0.006561
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78626438 eV
|
|
|
|
energy without entropy= -963.78626438 energy(sigma->0) = -963.78626438
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.2675: real time 0.2678
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
1.19754 0.00000 -0.00000
|
|
0.00000 2.10119 -9.12289
|
|
-0.00000 -9.12289 0.56221
|
|
FORCES: max atom, RMS 0.562452 0.528943
|
|
FORCE total and by dimension 5.984305 0.562232
|
|
Stress total and by dimension 13.138469 9.122889
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 604.6004: real time 605.3594
|
|
LRDIAG: cpu time 9.5432: real time 9.5426
|
|
LRDIIS: cpu time 110.2332: real time 110.3481
|
|
--------------------------------------------
|
|
LOOP: cpu time 724.3771: real time 725.2506
|
|
|
|
free energy TOTEN = -2842.45051362 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 625.9663: real time 627.6894
|
|
LRDIAG: cpu time 8.8272: real time 8.8955
|
|
LRDIIS: cpu time 67.2648: real time 67.6053
|
|
--------------------------------------------
|
|
LOOP: cpu time 702.0580: real time 704.1899
|
|
|
|
free energy TOTEN = -1864.22196188 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 604.0243: real time 605.1087
|
|
LRDIAG: cpu time 7.7045: real time 7.7187
|
|
LRDIIS: cpu time 66.0417: real time 66.1197
|
|
--------------------------------------------
|
|
LOOP: cpu time 677.7706: real time 678.9471
|
|
|
|
free energy TOTEN = -1868.46181574 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 6.7687: real time 6.7715
|
|
LRDIIS: cpu time 71.5217: real time 71.6021
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.2903: real time 78.3734
|
|
|
|
free energy TOTEN = -1868.65866028 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.4235: real time 7.4301
|
|
LRDIIS: cpu time 74.1643: real time 74.2440
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.5880: real time 81.6742
|
|
|
|
free energy TOTEN = -1868.67736664 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.0757: real time 7.0862
|
|
LRDIIS: cpu time 79.2818: real time 79.3521
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.3576: real time 86.4384
|
|
|
|
free energy TOTEN = -1868.67389015 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.5108: real time 7.5160
|
|
LRDIIS: cpu time 84.4201: real time 84.4964
|
|
--------------------------------------------
|
|
LOOP: cpu time 91.9308: real time 92.0124
|
|
|
|
free energy TOTEN = -1868.67430921 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 6.5584: real time 6.5598
|
|
LRDIIS: cpu time 88.4092: real time 88.5096
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.9677: real time 95.0695
|
|
|
|
free energy TOTEN = -1868.67444538 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.5075: real time 7.5088
|
|
LRDIIS: cpu time 91.7367: real time 91.8222
|
|
--------------------------------------------
|
|
LOOP: cpu time 99.2441: real time 99.3309
|
|
|
|
free energy TOTEN = -1868.66049669 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 597.9506: real time 598.8582
|
|
LRDIAG: cpu time 8.7797: real time 8.7867
|
|
LRDIIS: cpu time 109.4278: real time 109.5078
|
|
--------------------------------------------
|
|
LOOP: cpu time 716.1583: real time 717.1529
|
|
|
|
free energy TOTEN = -2660.61036842 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 596.1764: real time 597.2254
|
|
LRDIAG: cpu time 9.2448: real time 9.2478
|
|
LRDIIS: cpu time 64.4986: real time 64.4907
|
|
--------------------------------------------
|
|
LOOP: cpu time 669.9198: real time 670.9639
|
|
|
|
free energy TOTEN = -1861.02038434 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 604.6992: real time 605.3033
|
|
LRDIAG: cpu time 6.7333: real time 6.7324
|
|
LRDIIS: cpu time 66.6326: real time 66.6453
|
|
--------------------------------------------
|
|
LOOP: cpu time 678.0651: real time 678.6809
|
|
|
|
free energy TOTEN = -1864.90876983 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.5092: real time 7.5118
|
|
LRDIIS: cpu time 71.4025: real time 71.4056
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.9118: real time 78.9174
|
|
|
|
free energy TOTEN = -1865.06902326 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.9944: real time 7.9917
|
|
LRDIIS: cpu time 73.6507: real time 73.6784
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.6449: real time 81.6699
|
|
|
|
free energy TOTEN = -1865.07286226 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 6.9352: real time 6.9377
|
|
LRDIIS: cpu time 79.2795: real time 79.3530
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.2147: real time 86.2906
|
|
|
|
free energy TOTEN = -1865.07694722 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.2141: real time 7.2192
|
|
LRDIIS: cpu time 83.6830: real time 83.7608
|
|
--------------------------------------------
|
|
LOOP: cpu time 90.8972: real time 90.9801
|
|
|
|
free energy TOTEN = -1865.07422741 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 8.0414: real time 8.0474
|
|
LRDIIS: cpu time 88.8688: real time 88.9537
|
|
--------------------------------------------
|
|
LOOP: cpu time 96.9103: real time 97.0011
|
|
|
|
free energy TOTEN = -1865.06880039 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.8085: real time 7.8161
|
|
LRDIIS: cpu time 93.0954: real time 93.2070
|
|
--------------------------------------------
|
|
LOOP: cpu time 100.9037: real time 101.0229
|
|
|
|
free energy TOTEN = -1865.07071804 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 540.6191: real time 541.4444
|
|
LRDIAG: cpu time 6.5423: real time 6.5445
|
|
LRDIIS: cpu time 110.4677: real time 110.5793
|
|
--------------------------------------------
|
|
LOOP: cpu time 657.6291: real time 658.5683
|
|
|
|
free energy TOTEN = -2789.93274673 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 439.4620: real time 440.0874
|
|
LRDIAG: cpu time 6.5507: real time 6.5559
|
|
LRDIIS: cpu time 62.5129: real time 62.6043
|
|
--------------------------------------------
|
|
LOOP: cpu time 508.5256: real time 509.2476
|
|
|
|
free energy TOTEN = -1861.78186026 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 437.0548: real time 437.8030
|
|
LRDIAG: cpu time 5.4787: real time 5.4821
|
|
LRDIIS: cpu time 64.3560: real time 64.4366
|
|
--------------------------------------------
|
|
LOOP: cpu time 506.8895: real time 507.7217
|
|
|
|
free energy TOTEN = -1865.43434445 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.8494: real time 5.8521
|
|
LRDIIS: cpu time 69.8626: real time 70.2007
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.7119: real time 76.0528
|
|
|
|
free energy TOTEN = -1865.47724528 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.8795: real time 5.8830
|
|
LRDIIS: cpu time 71.8012: real time 72.0941
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.6808: real time 77.9771
|
|
|
|
free energy TOTEN = -1865.48606756 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.8015: real time 5.8053
|
|
LRDIIS: cpu time 75.8115: real time 76.0511
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.6129: real time 81.8563
|
|
|
|
free energy TOTEN = -1865.49337764 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.7591: real time 5.8046
|
|
LRDIIS: cpu time 80.8364: real time 81.0410
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.5955: real time 86.8455
|
|
|
|
free energy TOTEN = -1865.49438382 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.7851: real time 5.7885
|
|
LRDIIS: cpu time 83.8704: real time 84.1519
|
|
--------------------------------------------
|
|
LOOP: cpu time 89.6555: real time 89.9403
|
|
|
|
free energy TOTEN = -1865.49452707 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.7284: real time 5.7799
|
|
LRDIIS: cpu time 87.8059: real time 87.9558
|
|
--------------------------------------------
|
|
LOOP: cpu time 93.5343: real time 93.7357
|
|
|
|
free energy TOTEN = -1865.49500088 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3425: real time 2.3442
|
|
HAMIL1: cpu time 22.9648: real time 22.9797
|
|
LRDIAG: cpu time 5.5662: real time 5.6104
|
|
LRDIIS: cpu time 76.7407: real time 76.8738
|
|
LRDIAG: cpu time 6.7671: real time 6.7711
|
|
--------------------------------------------
|
|
LOOP: cpu time 114.3814: real time 114.5793
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.48871769
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48871769 eV
|
|
|
|
energy without entropy = -22.48871769
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3033: real time 2.3050
|
|
HAMIL1: cpu time 23.9629: real time 24.0246
|
|
LRDIAG: cpu time 5.9247: real time 5.9285
|
|
LRDIIS: cpu time 65.6807: real time 65.8550
|
|
LRDIAG: cpu time 6.7815: real time 6.7857
|
|
--------------------------------------------
|
|
LOOP: cpu time 104.6532: real time 104.8990
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08142879
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08142879 eV
|
|
|
|
energy without entropy = -23.08142879
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3154: real time 2.3174
|
|
HAMIL1: cpu time 24.0084: real time 24.0641
|
|
LRDIAG: cpu time 5.9389: real time 5.9429
|
|
LRDIIS: cpu time 66.6059: real time 66.7651
|
|
LRDIAG: cpu time 5.8175: real time 5.8223
|
|
--------------------------------------------
|
|
LOOP: cpu time 104.6862: real time 104.9119
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.09060808
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09060808 eV
|
|
|
|
energy without entropy = -23.09060808
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3244: real time 2.3268
|
|
HAMIL1: cpu time 23.9726: real time 24.0609
|
|
LRDIAG: cpu time 6.0423: real time 6.0472
|
|
LRDIIS: cpu time 68.1420: real time 68.3370
|
|
LRDIAG: cpu time 5.7918: real time 5.7956
|
|
--------------------------------------------
|
|
LOOP: cpu time 106.2733: real time 106.5676
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.09101764
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09101764 eV
|
|
|
|
energy without entropy = -23.09101764
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3155: real time 2.3175
|
|
HAMIL1: cpu time 24.0116: real time 24.0987
|
|
LRDIAG: cpu time 5.9409: real time 5.9450
|
|
LRDIIS: cpu time 69.6756: real time 69.8783
|
|
LRDIAG: cpu time 5.7924: real time 5.7971
|
|
--------------------------------------------
|
|
LOOP: cpu time 107.7361: real time 108.0367
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.09104503
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09104503 eV
|
|
|
|
energy without entropy = -23.09104503
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3170: real time 2.3193
|
|
HAMIL1: cpu time 24.0051: real time 24.0952
|
|
LRDIAG: cpu time 5.9452: real time 5.9497
|
|
LRDIIS: cpu time 72.0154: real time 72.2229
|
|
LRDIAG: cpu time 5.7928: real time 5.7968
|
|
--------------------------------------------
|
|
LOOP: cpu time 110.0756: real time 110.3840
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.09104698
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09104698 eV
|
|
|
|
energy without entropy = -23.09104698
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3688: real time 2.3711
|
|
HAMIL1: cpu time 24.0398: real time 24.1222
|
|
LRDIAG: cpu time 5.8897: real time 5.9586
|
|
LRDIIS: cpu time 73.6668: real time 74.3475
|
|
LRDIAG: cpu time 5.7849: real time 5.7892
|
|
--------------------------------------------
|
|
LOOP: cpu time 111.7501: real time 112.5887
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.09104795
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09104795 eV
|
|
|
|
energy without entropy = -23.09104795
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3815: real time 2.3838
|
|
HAMIL1: cpu time 23.9638: real time 24.0607
|
|
LRDIAG: cpu time 5.8626: real time 5.8660
|
|
LRDIIS: cpu time 74.8956: real time 75.0944
|
|
LRDIAG: cpu time 5.7940: real time 5.7981
|
|
--------------------------------------------
|
|
LOOP: cpu time 112.8977: real time 113.2031
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.09104937
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09104937 eV
|
|
|
|
energy without entropy = -23.09104937
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3958: real time 2.3978
|
|
HAMIL1: cpu time 23.8969: real time 23.9957
|
|
LRDIAG: cpu time 5.8718: real time 5.8760
|
|
LRDIIS: cpu time 76.3678: real time 76.5922
|
|
LRDIAG: cpu time 5.7139: real time 5.7966
|
|
--------------------------------------------
|
|
LOOP: cpu time 114.2463: real time 114.6585
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.09104985
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09104985 eV
|
|
|
|
energy without entropy = -23.09104985
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.180 0.001 -0.000
|
|
dielectric tensor component 1 : 7.256 0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3850: real time 2.3873
|
|
HAMIL1: cpu time 23.7621: real time 23.7935
|
|
LRDIAG: cpu time 5.8150: real time 5.8907
|
|
LRDIIS: cpu time 77.1847: real time 77.3607
|
|
LRDIAG: cpu time 6.7091: real time 6.7920
|
|
--------------------------------------------
|
|
LOOP: cpu time 115.8559: real time 116.2244
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.50808245
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50808245 eV
|
|
|
|
energy without entropy = -22.50808245
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3381: real time 2.3402
|
|
HAMIL1: cpu time 24.0542: real time 24.0744
|
|
LRDIAG: cpu time 5.8998: real time 5.9725
|
|
LRDIIS: cpu time 65.4820: real time 65.6062
|
|
LRDIAG: cpu time 6.7619: real time 6.8093
|
|
--------------------------------------------
|
|
LOOP: cpu time 104.5361: real time 104.8026
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.09864938
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09864938 eV
|
|
|
|
energy without entropy = -23.09864938
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3303: real time 2.3324
|
|
HAMIL1: cpu time 24.0104: real time 24.0293
|
|
LRDIAG: cpu time 5.9304: real time 5.9619
|
|
LRDIIS: cpu time 66.7435: real time 66.8596
|
|
LRDIAG: cpu time 5.7507: real time 5.7964
|
|
--------------------------------------------
|
|
LOOP: cpu time 104.7654: real time 104.9797
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.10776205
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10776205 eV
|
|
|
|
energy without entropy = -23.10776205
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3391: real time 2.3412
|
|
HAMIL1: cpu time 24.0721: real time 24.0911
|
|
LRDIAG: cpu time 5.9460: real time 5.9787
|
|
LRDIIS: cpu time 68.2943: real time 68.4649
|
|
LRDIAG: cpu time 5.7615: real time 5.8076
|
|
--------------------------------------------
|
|
LOOP: cpu time 106.4132: real time 106.6836
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.10816857
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10816857 eV
|
|
|
|
energy without entropy = -23.10816857
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3584: real time 2.3607
|
|
HAMIL1: cpu time 24.0765: real time 24.0949
|
|
LRDIAG: cpu time 5.9271: real time 5.9662
|
|
LRDIIS: cpu time 69.9521: real time 70.0950
|
|
LRDIAG: cpu time 5.7992: real time 5.8081
|
|
--------------------------------------------
|
|
LOOP: cpu time 108.1134: real time 108.3249
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.10819668
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10819668 eV
|
|
|
|
energy without entropy = -23.10819668
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3442: real time 2.3465
|
|
HAMIL1: cpu time 24.0605: real time 24.1000
|
|
LRDIAG: cpu time 5.9198: real time 5.9661
|
|
LRDIIS: cpu time 72.0978: real time 72.2411
|
|
LRDIAG: cpu time 5.8106: real time 5.8139
|
|
--------------------------------------------
|
|
LOOP: cpu time 110.2331: real time 110.4678
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.10819867
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10819867 eV
|
|
|
|
energy without entropy = -23.10819867
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4209: real time 2.4231
|
|
HAMIL1: cpu time 24.0113: real time 24.0697
|
|
LRDIAG: cpu time 5.9366: real time 5.9400
|
|
LRDIIS: cpu time 75.2064: real time 75.3485
|
|
LRDIAG: cpu time 5.7884: real time 5.7926
|
|
--------------------------------------------
|
|
LOOP: cpu time 113.3636: real time 113.5740
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.10820004
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10820004 eV
|
|
|
|
energy without entropy = -23.10820004
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3510: real time 2.3531
|
|
HAMIL1: cpu time 23.8706: real time 23.9302
|
|
LRDIAG: cpu time 5.7646: real time 5.7684
|
|
LRDIIS: cpu time 76.2700: real time 76.4891
|
|
LRDIAG: cpu time 5.8017: real time 5.8067
|
|
--------------------------------------------
|
|
LOOP: cpu time 114.0580: real time 114.3474
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.10820121
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10820121 eV
|
|
|
|
energy without entropy = -23.10820121
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4995: real time 2.5465
|
|
HAMIL1: cpu time 23.9997: real time 24.0198
|
|
LRDIAG: cpu time 5.8980: real time 5.9026
|
|
LRDIIS: cpu time 77.3698: real time 77.5634
|
|
LRDIAG: cpu time 5.7475: real time 5.7965
|
|
--------------------------------------------
|
|
LOOP: cpu time 115.5146: real time 115.8288
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.10820190
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10820190 eV
|
|
|
|
energy without entropy = -23.10820190
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.001 46.215 0.170
|
|
dielectric tensor component 2 : 0.000 7.260 0.023
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3596: real time 2.3620
|
|
HAMIL1: cpu time 23.9918: real time 24.0513
|
|
LRDIAG: cpu time 5.9501: real time 5.9627
|
|
LRDIIS: cpu time 77.6304: real time 77.8393
|
|
LRDIAG: cpu time 6.8163: real time 6.8213
|
|
--------------------------------------------
|
|
LOOP: cpu time 116.7484: real time 117.0367
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.41954590
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41954590 eV
|
|
|
|
energy without entropy = -23.41954590
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4908: real time 2.4959
|
|
HAMIL1: cpu time 24.0256: real time 24.0446
|
|
LRDIAG: cpu time 5.9100: real time 5.9139
|
|
LRDIIS: cpu time 65.5047: real time 65.7057
|
|
LRDIAG: cpu time 6.7682: real time 6.7730
|
|
--------------------------------------------
|
|
LOOP: cpu time 104.6994: real time 104.9331
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.14454478
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14454478 eV
|
|
|
|
energy without entropy = -24.14454478
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3795: real time 2.3817
|
|
HAMIL1: cpu time 23.9284: real time 23.9902
|
|
LRDIAG: cpu time 5.8737: real time 5.8779
|
|
LRDIIS: cpu time 66.4593: real time 66.7692
|
|
LRDIAG: cpu time 5.7795: real time 5.7838
|
|
--------------------------------------------
|
|
LOOP: cpu time 104.4205: real time 104.8029
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15561695
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15561695 eV
|
|
|
|
energy without entropy = -24.15561695
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3223: real time 2.3250
|
|
HAMIL1: cpu time 24.0943: real time 24.1288
|
|
LRDIAG: cpu time 5.8985: real time 5.9810
|
|
LRDIIS: cpu time 68.1094: real time 68.3424
|
|
LRDIAG: cpu time 5.7905: real time 5.7947
|
|
--------------------------------------------
|
|
LOOP: cpu time 106.2151: real time 106.5719
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15605818
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15605818 eV
|
|
|
|
energy without entropy = -24.15605818
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3748: real time 2.3773
|
|
HAMIL1: cpu time 23.9570: real time 24.0558
|
|
LRDIAG: cpu time 5.9451: real time 5.9491
|
|
LRDIIS: cpu time 69.3826: real time 69.6000
|
|
LRDIAG: cpu time 5.7888: real time 5.7921
|
|
--------------------------------------------
|
|
LOOP: cpu time 107.4484: real time 107.7744
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15608702
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15608702 eV
|
|
|
|
energy without entropy = -24.15608702
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3721: real time 2.3744
|
|
HAMIL1: cpu time 23.9644: real time 24.0634
|
|
LRDIAG: cpu time 5.9232: real time 5.9271
|
|
LRDIIS: cpu time 72.0712: real time 72.2896
|
|
LRDIAG: cpu time 5.7881: real time 5.7912
|
|
--------------------------------------------
|
|
LOOP: cpu time 110.1191: real time 110.4458
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15609190
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15609190 eV
|
|
|
|
energy without entropy = -24.15609190
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3835: real time 2.3857
|
|
HAMIL1: cpu time 23.9484: real time 24.0457
|
|
LRDIAG: cpu time 5.9034: real time 5.9067
|
|
LRDIIS: cpu time 74.7917: real time 75.0072
|
|
LRDIAG: cpu time 5.7907: real time 5.7935
|
|
--------------------------------------------
|
|
LOOP: cpu time 112.8178: real time 113.1389
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15609448
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15609448 eV
|
|
|
|
energy without entropy = -24.15609448
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3855: real time 2.3878
|
|
HAMIL1: cpu time 23.9518: real time 24.0482
|
|
LRDIAG: cpu time 5.9510: real time 5.9547
|
|
LRDIIS: cpu time 75.9894: real time 76.2933
|
|
LRDIAG: cpu time 5.7313: real time 5.8131
|
|
--------------------------------------------
|
|
LOOP: cpu time 114.0091: real time 114.4973
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15609649
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15609649 eV
|
|
|
|
energy without entropy = -24.15609649
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.170 48.309
|
|
dielectric tensor component 3 : -0.000 0.023 7.544
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.255516 0.000081 -0.000048
|
|
0.000087 7.260244 0.023029
|
|
-0.000043 0.023049 7.543866
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3898: real time 2.3923
|
|
HAMIL1: cpu time 23.8623: real time 23.8817
|
|
LRDIAG: cpu time 5.7829: real time 5.9409
|
|
LRDIIS: cpu time 76.8382: real time 77.1374
|
|
LRDIAG: cpu time 6.8135: real time 6.8190
|
|
--------------------------------------------
|
|
LOOP: cpu time 115.6868: real time 116.1713
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.48871769
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48871769 eV
|
|
|
|
energy without entropy = -22.48871769
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3932: real time 2.3958
|
|
HAMIL1: cpu time 23.9769: real time 24.0707
|
|
LRDIAG: cpu time 5.9507: real time 5.9548
|
|
LRDIIS: cpu time 65.7137: real time 65.9166
|
|
LRDIAG: cpu time 6.8166: real time 6.8213
|
|
MIXING: cpu time 0.0297: real time 0.0297
|
|
--------------------------------------------
|
|
LOOP: cpu time 109.5161: real time 109.8274
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69596E+00 rms(broyden)= 0.69585E+00
|
|
rms(prec ) = 0.82039E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.08142879
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08142879 eV
|
|
|
|
energy without entropy = -23.08142879
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3631: real time 2.3655
|
|
HAMIL1: cpu time 23.6875: real time 23.7795
|
|
LRDIAG: cpu time 5.7457: real time 5.7496
|
|
LRDIIS: cpu time 66.0593: real time 66.2608
|
|
LRDIAG: cpu time 5.7909: real time 5.7949
|
|
MIXING: cpu time 0.0302: real time 0.0302
|
|
--------------------------------------------
|
|
LOOP: cpu time 108.3154: real time 108.6225
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41100E+00 rms(broyden)= 0.41099E+00
|
|
rms(prec ) = 0.47822E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3591
|
|
2.3591
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43841571
|
|
-V(xc)+E(xc) XCENC = 0.25242523
|
|
PAW double counting = 1.95244129 -1.95028074
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.24772652
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.43155645 eV
|
|
|
|
energy without entropy = -22.43155645
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3629: real time 2.3653
|
|
HAMIL1: cpu time 23.7604: real time 23.8509
|
|
LRDIAG: cpu time 5.7328: real time 5.7375
|
|
LRDIIS: cpu time 66.7175: real time 66.9458
|
|
LRDIAG: cpu time 5.7930: real time 5.7974
|
|
MIXING: cpu time 0.0301: real time 0.0301
|
|
--------------------------------------------
|
|
LOOP: cpu time 109.1854: real time 109.5206
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64100E-01 rms(broyden)= 0.64097E-01
|
|
rms(prec ) = 0.72826E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2198
|
|
2.0640 2.3757
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33083635
|
|
-V(xc)+E(xc) XCENC = 1.41773604
|
|
PAW double counting = 10.45078309 -10.43745140
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.44106286
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.34083147 eV
|
|
|
|
energy without entropy = -22.34083147
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3648: real time 2.3673
|
|
HAMIL1: cpu time 23.7901: real time 23.8846
|
|
LRDIAG: cpu time 5.7684: real time 5.7739
|
|
LRDIIS: cpu time 67.0905: real time 67.2834
|
|
LRDIAG: cpu time 5.7903: real time 5.7934
|
|
MIXING: cpu time 0.0303: real time 0.0303
|
|
--------------------------------------------
|
|
LOOP: cpu time 109.6400: real time 109.9414
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76561E-02 rms(broyden)= 0.76551E-02
|
|
rms(prec ) = 0.83648E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0220
|
|
1.5025 2.4731 2.0904
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40593825
|
|
-V(xc)+E(xc) XCENC = 1.54857217
|
|
PAW double counting = 10.35623930 -10.34074899
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53479410
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37666987 eV
|
|
|
|
energy without entropy = -22.37666987
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4122: real time 2.4822
|
|
HAMIL1: cpu time 23.9258: real time 23.9585
|
|
LRDIAG: cpu time 5.9483: real time 5.9547
|
|
LRDIIS: cpu time 69.2194: real time 69.4783
|
|
LRDIAG: cpu time 5.7164: real time 5.7966
|
|
MIXING: cpu time 0.0306: real time 0.0306
|
|
--------------------------------------------
|
|
LOOP: cpu time 112.0741: real time 112.5312
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37155E-02 rms(broyden)= 0.37152E-02
|
|
rms(prec ) = 0.39863E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1192
|
|
1.0580 3.0496 1.8660 2.5032
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41919514
|
|
-V(xc)+E(xc) XCENC = 1.56263709
|
|
PAW double counting = 10.15278641 -10.13733547
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54066713
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38177425 eV
|
|
|
|
energy without entropy = -22.38177425
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3495: real time 2.3532
|
|
HAMIL1: cpu time 23.9712: real time 24.0113
|
|
LRDIAG: cpu time 5.8642: real time 5.9420
|
|
LRDIIS: cpu time 68.9099: real time 69.1766
|
|
LRDIAG: cpu time 5.7928: real time 5.8003
|
|
MIXING: cpu time 0.0328: real time 0.0329
|
|
--------------------------------------------
|
|
LOOP: cpu time 111.7455: real time 112.1493
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76989E-03 rms(broyden)= 0.76977E-03
|
|
rms(prec ) = 0.90517E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8673
|
|
2.8466 2.4394 1.9717 1.1592 0.9197
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42247589
|
|
-V(xc)+E(xc) XCENC = 1.56905110
|
|
PAW double counting = 9.94952551 -9.93416754
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54715244
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38521926 eV
|
|
|
|
energy without entropy = -22.38521926
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3579: real time 2.3632
|
|
HAMIL1: cpu time 23.7606: real time 23.8690
|
|
LRDIAG: cpu time 5.7397: real time 5.7494
|
|
LRDIIS: cpu time 70.7907: real time 71.0546
|
|
LRDIAG: cpu time 5.7790: real time 5.7880
|
|
MIXING: cpu time 0.0208: real time 0.0208
|
|
--------------------------------------------
|
|
LOOP: cpu time 113.2360: real time 113.6402
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20235E-03 rms(broyden)= 0.20231E-03
|
|
rms(prec ) = 0.23646E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8906
|
|
2.9072 2.4522 2.0162 2.0162 0.9758 0.9758
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42511308
|
|
-V(xc)+E(xc) XCENC = 1.56973371
|
|
PAW double counting = 9.97502279 -9.95965657
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54504610
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38505925 eV
|
|
|
|
energy without entropy = -22.38505925
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3340: real time 2.3385
|
|
HAMIL1: cpu time 23.7490: real time 23.8500
|
|
LRDIAG: cpu time 5.9499: real time 5.9590
|
|
LRDIIS: cpu time 72.3841: real time 72.6491
|
|
LRDIAG: cpu time 5.7821: real time 5.7918
|
|
MIXING: cpu time 0.0260: real time 0.0287
|
|
--------------------------------------------
|
|
LOOP: cpu time 115.0453: real time 115.4561
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41160E-04 rms(broyden)= 0.41149E-04
|
|
rms(prec ) = 0.46505E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8252
|
|
2.8885 2.5044 2.3236 1.9163 1.1973 1.0189 0.9275
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42469814
|
|
-V(xc)+E(xc) XCENC = 1.56970558
|
|
PAW double counting = 9.97747259 -9.96209621
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54550345
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38511962 eV
|
|
|
|
energy without entropy = -22.38511962
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4017: real time 2.4644
|
|
HAMIL1: cpu time 23.8706: real time 23.8944
|
|
LRDIAG: cpu time 5.9493: real time 5.9524
|
|
LRDIIS: cpu time 77.6693: real time 77.9467
|
|
LRDIAG: cpu time 5.8031: real time 5.8077
|
|
MIXING: cpu time 0.0210: real time 0.0211
|
|
--------------------------------------------
|
|
LOOP: cpu time 120.5389: real time 120.9143
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19374E-04 rms(broyden)= 0.19372E-04
|
|
rms(prec ) = 0.20877E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8799
|
|
2.9343 2.7092 2.4588 2.1517 1.8723 1.0036 0.9546 0.9546
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42469689
|
|
-V(xc)+E(xc) XCENC = 1.56968201
|
|
PAW double counting = 9.97745254 -9.96207689
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54548506
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38512430 eV
|
|
|
|
energy without entropy = -22.38512430
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3449: real time 2.3471
|
|
HAMIL1: cpu time 23.9144: real time 23.9785
|
|
LRDIAG: cpu time 5.8847: real time 5.8918
|
|
LRDIIS: cpu time 81.2864: real time 81.4294
|
|
LRDIAG: cpu time 5.7965: real time 5.7995
|
|
MIXING: cpu time 0.0211: real time 0.0211
|
|
--------------------------------------------
|
|
LOOP: cpu time 124.0047: real time 124.2660
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64611E-05 rms(broyden)= 0.64605E-05
|
|
rms(prec ) = 0.77891E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7866
|
|
2.9225 2.7491 2.4465 2.1412 1.9158 1.0444 1.0444 0.9462 0.8690
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42468207
|
|
-V(xc)+E(xc) XCENC = 1.56968843
|
|
PAW double counting = 9.97854032 -9.96316349
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54551015
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38512696 eV
|
|
|
|
energy without entropy = -22.38512696
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3197: real time 2.3214
|
|
HAMIL1: cpu time 23.8479: real time 23.8659
|
|
LRDIAG: cpu time 5.9444: real time 5.9480
|
|
LRDIIS: cpu time 85.0304: real time 85.2148
|
|
LRDIAG: cpu time 5.7944: real time 5.7978
|
|
MIXING: cpu time 0.0219: real time 0.0219
|
|
--------------------------------------------
|
|
LOOP: cpu time 127.7622: real time 127.9766
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13148E-05 rms(broyden)= 0.13144E-05
|
|
rms(prec ) = 0.14574E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7213
|
|
2.9338 2.7302 2.4417 2.1445 1.9086 1.3086 1.0726 0.9299 0.9299 0.8130
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42468973
|
|
-V(xc)+E(xc) XCENC = 1.56968818
|
|
PAW double counting = 9.97848294 -9.96310633
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54550171
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38512665 eV
|
|
|
|
energy without entropy = -22.38512665
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3064: real time 2.3085
|
|
HAMIL1: cpu time 23.7930: real time 23.8503
|
|
LRDIAG: cpu time 5.7254: real time 5.7338
|
|
LRDIIS: cpu time 87.8162: real time 88.0003
|
|
LRDIAG: cpu time 5.7893: real time 5.7925
|
|
MIXING: cpu time 0.0347: real time 0.0347
|
|
--------------------------------------------
|
|
LOOP: cpu time 130.2870: real time 130.5450
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.99221E-06 rms(broyden)= 0.99211E-06
|
|
rms(prec ) = 0.11315E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6713
|
|
2.9431 2.7370 2.4423 2.1726 1.8912 1.6181 1.0925 0.9562 0.9562 0.9137
|
|
0.6617
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42469098
|
|
-V(xc)+E(xc) XCENC = 1.56968877
|
|
PAW double counting = 9.97847039 -9.96309382
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54550119
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38512683 eV
|
|
|
|
energy without entropy = -22.38512683
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.370 0.001 -0.000
|
|
dielectric tensor component 1 : 7.010 0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0337: real time 0.0337
|
|
FORNL : cpu time 35.3692: real time 35.4269
|
|
STRESS: cpu time 67.6324: real time 67.7670
|
|
FORCOR: cpu time 0.1297: real time 0.1298
|
|
OFIELD: cpu time 0.0029: real time 0.0028
|
|
FORLOC: cpu time 0.0340: real time 0.0340
|
|
FORNL : cpu time 35.1971: real time 35.2573
|
|
STRESS: cpu time 67.6527: real time 67.8170
|
|
FORCOR: cpu time 0.1288: real time 0.1289
|
|
OFIELD: cpu time 0.0026: real time 0.0026
|
|
FORNLD: cpu time 513.2607: real time 514.6210
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00112 1.33265 48.58606 ( -0.00002 0.04049 1.91256)
|
|
1.33267 -0.00015 0.00007 ( 0.04049 -0.00002 -0.00000)
|
|
48.58601 0.00014 0.00105 ( 1.91256 -0.00000 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00001 0.01598 0.58272
|
|
0.01598 -0.00000 0.00000
|
|
0.58272 0.00000 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89995 2.52649 2.66696 -0.00001 -0.00001 ( 0.21286 4.00000)
|
|
1.54402 4.46572 7.58140 2.67596 -0.00003 -0.00005 ( 0.21286 4.00000)
|
|
12.35220 0.00824 10.10826 2.67922 0.00002 -0.00001 ( 0.21280 4.00000)
|
|
12.35220 0.00823 5.05336 2.67913 0.00001 0.00002 ( 0.21280 4.00000)
|
|
12.35220 3.57428 2.52649 2.66695 -0.00006 0.00003 ( 0.21286 4.00000)
|
|
12.35220 1.79139 7.58140 2.67592 -0.00002 0.00002 ( 0.21286 4.00000)
|
|
1.54402 2.68255 10.10826 2.67915 0.00002 0.00003 ( 0.21280 4.00000)
|
|
1.54402 2.68255 5.05336 2.67933 0.00002 0.00007 ( 0.21280 4.00000)
|
|
1.54402 6.24860 2.52649 2.66691 -0.00001 0.00007 ( 0.21286 4.00000)
|
|
1.54402 9.81437 7.58140 2.67598 -0.00008 -0.00010 ( 0.21286 4.00000)
|
|
12.35220 5.35688 10.10826 2.67918 0.00003 0.00001 ( 0.21280 4.00000)
|
|
12.35220 5.35688 5.05336 2.67929 0.00001 0.00007 ( 0.21280 4.00000)
|
|
12.35220 8.92293 2.52649 2.66684 -0.00004 0.00011 ( 0.21286 4.00000)
|
|
12.35220 7.14004 7.58140 2.67583 0.00001 -0.00002 ( 0.21286 4.00000)
|
|
1.54402 8.03120 10.10826 2.67920 -0.00006 -0.00004 ( 0.21280 4.00000)
|
|
1.54402 8.03120 5.05336 2.67921 -0.00005 -0.00004 ( 0.21280 4.00000)
|
|
4.63208 0.89995 2.52649 2.66688 0.00002 0.00005 ( 0.21286 4.00000)
|
|
4.63208 4.46572 7.58140 2.67591 -0.00002 -0.00003 ( 0.21286 4.00000)
|
|
3.08805 0.00824 10.10826 2.67918 0.00002 0.00000 ( 0.21280 4.00000)
|
|
3.08805 0.00823 5.05336 2.67934 -0.00007 0.00003 ( 0.21280 4.00000)
|
|
3.08805 3.57428 2.52649 2.66684 0.00002 0.00009 ( 0.21286 4.00000)
|
|
3.08805 1.79139 7.58140 2.67588 0.00004 -0.00001 ( 0.21286 4.00000)
|
|
4.63208 2.68255 10.10826 2.67917 -0.00004 -0.00005 ( 0.21280 4.00000)
|
|
4.63208 2.68255 5.05336 2.67918 0.00004 0.00003 ( 0.21280 4.00000)
|
|
4.63208 6.24860 2.52649 2.66699 -0.00002 0.00002 ( 0.21286 4.00000)
|
|
4.63208 9.81437 7.58140 2.67587 0.00000 -0.00005 ( 0.21286 4.00000)
|
|
3.08805 5.35688 10.10826 2.67919 -0.00006 0.00002 ( 0.21280 4.00000)
|
|
3.08805 5.35688 5.05336 2.67915 -0.00003 0.00005 ( 0.21280 4.00000)
|
|
3.08805 8.92293 2.52649 2.66695 -0.00005 0.00009 ( 0.21286 4.00000)
|
|
3.08805 7.14004 7.58140 2.67593 -0.00000 0.00004 ( 0.21286 4.00000)
|
|
4.63208 8.03120 10.10826 2.67912 0.00000 0.00004 ( 0.21280 4.00000)
|
|
4.63208 8.03120 5.05336 2.67931 -0.00002 -0.00001 ( 0.21280 4.00000)
|
|
7.72012 0.89995 2.52649 2.66697 -0.00004 0.00008 ( 0.21286 4.00000)
|
|
7.72012 4.46572 7.58140 2.67593 0.00003 -0.00007 ( 0.21286 4.00000)
|
|
6.17610 0.00824 10.10826 2.67919 0.00001 -0.00004 ( 0.21280 4.00000)
|
|
6.17610 0.00823 5.05336 2.67912 -0.00005 -0.00001 ( 0.21280 4.00000)
|
|
6.17610 3.57428 2.52649 2.66687 -0.00004 0.00004 ( 0.21286 4.00000)
|
|
6.17610 1.79139 7.58140 2.67595 -0.00007 -0.00003 ( 0.21286 4.00000)
|
|
7.72012 2.68255 10.10826 2.67920 -0.00002 0.00002 ( 0.21280 4.00000)
|
|
7.72012 2.68255 5.05336 2.67935 -0.00003 0.00008 ( 0.21280 4.00000)
|
|
7.72012 6.24860 2.52649 2.66682 -0.00001 0.00007 ( 0.21286 4.00000)
|
|
7.72012 9.81437 7.58140 2.67597 0.00000 -0.00001 ( 0.21286 4.00000)
|
|
6.17610 5.35688 10.10826 2.67914 0.00002 0.00005 ( 0.21280 4.00000)
|
|
6.17610 5.35688 5.05336 2.67931 0.00000 0.00006 ( 0.21280 4.00000)
|
|
6.17610 8.92293 2.52649 2.66684 -0.00004 0.00008 ( 0.21286 4.00000)
|
|
6.17610 7.14004 7.58140 2.67588 -0.00004 -0.00002 ( 0.21286 4.00000)
|
|
7.72012 8.03120 10.10826 2.67920 -0.00009 -0.00004 ( 0.21280 4.00000)
|
|
7.72012 8.03120 5.05336 2.67923 -0.00001 -0.00003 ( 0.21280 4.00000)
|
|
10.80818 0.89995 2.52649 2.66689 0.00001 0.00005 ( 0.21286 4.00000)
|
|
10.80818 4.46572 7.58140 2.67594 -0.00007 -0.00004 ( 0.21286 4.00000)
|
|
9.26415 0.00824 10.10826 2.67914 0.00006 0.00001 ( 0.21280 4.00000)
|
|
9.26415 0.00823 5.05336 2.67929 -0.00004 0.00004 ( 0.21280 4.00000)
|
|
9.26415 3.57428 2.52649 2.66685 -0.00001 0.00004 ( 0.21286 4.00000)
|
|
9.26415 1.79139 7.58140 2.67594 0.00002 0.00001 ( 0.21286 4.00000)
|
|
10.80818 2.68255 10.10826 2.67914 -0.00007 -0.00006 ( 0.21280 4.00000)
|
|
10.80818 2.68255 5.05336 2.67920 -0.00003 -0.00004 ( 0.21280 4.00000)
|
|
10.80818 6.24860 2.52649 2.66698 0.00001 0.00004 ( 0.21286 4.00000)
|
|
10.80818 9.81437 7.58140 2.67583 -0.00007 -0.00004 ( 0.21286 4.00000)
|
|
9.26415 5.35688 10.10826 2.67918 -0.00003 -0.00008 ( 0.21280 4.00000)
|
|
9.26415 5.35688 5.05336 2.67914 0.00002 0.00003 ( 0.21280 4.00000)
|
|
9.26415 8.92293 2.52649 2.66694 -0.00004 0.00004 ( 0.21286 4.00000)
|
|
9.26415 7.14004 7.58140 2.67598 -0.00000 -0.00006 ( 0.21286 4.00000)
|
|
10.80818 8.03120 10.10826 2.67912 0.00001 -0.00001 ( 0.21280 4.00000)
|
|
10.80818 8.03120 5.05336 2.67932 -0.00006 0.00003 ( 0.21280 4.00000)
|
|
1.54402 0.87231 4.42750 -2.69520 0.00010 0.00012 ( -0.08975 4.00000)
|
|
1.54402 4.43807 9.48239 -2.69754 -0.00015 0.00000 ( -0.08975 4.00000)
|
|
0.00000 10.67730 1.89353 -2.65094 -0.00007 0.00019 ( -0.08959 4.00000)
|
|
0.00000 10.67730 6.94841 -2.65129 0.00015 -0.00025 ( -0.08959 4.00000)
|
|
0.00000 3.54664 4.42750 -2.69520 0.00012 -0.00011 ( -0.08975 4.00000)
|
|
0.00000 1.76375 9.48239 -2.69753 0.00003 0.00005 ( -0.08975 4.00000)
|
|
1.54402 2.65432 1.89353 -2.65093 -0.00006 0.00012 ( -0.08959 4.00000)
|
|
1.54402 2.65432 6.94841 -2.65130 -0.00002 0.00009 ( -0.08959 4.00000)
|
|
1.54402 6.22096 4.42750 -2.69512 -0.00011 0.00018 ( -0.08975 4.00000)
|
|
1.54402 9.78672 9.48239 -2.69767 -0.00001 -0.00008 ( -0.08975 4.00000)
|
|
0.00000 5.32865 1.89353 -2.65097 -0.00003 -0.00004 ( -0.08959 4.00000)
|
|
0.00000 5.32865 6.94841 -2.65136 -0.00013 -0.00002 ( -0.08959 4.00000)
|
|
0.00000 8.89529 4.42750 -2.69515 -0.00015 0.00012 ( -0.08975 4.00000)
|
|
0.00000 7.11240 9.48239 -2.69751 -0.00005 -0.00015 ( -0.08975 4.00000)
|
|
1.54402 8.00297 1.89353 -2.65096 -0.00024 0.00002 ( -0.08959 4.00000)
|
|
1.54402 8.00297 6.94841 -2.65125 0.00002 0.00003 ( -0.08959 4.00000)
|
|
4.63208 0.87231 4.42750 -2.69503 -0.00010 0.00018 ( -0.08975 4.00000)
|
|
4.63208 4.43807 9.48239 -2.69762 0.00009 0.00014 ( -0.08975 4.00000)
|
|
3.08805 10.67730 1.89353 -2.65102 -0.00008 0.00004 ( -0.08959 4.00000)
|
|
3.08805 10.67730 6.94841 -2.65134 -0.00031 0.00017 ( -0.08959 4.00000)
|
|
3.08805 3.54664 4.42750 -2.69506 -0.00017 0.00011 ( -0.08975 4.00000)
|
|
3.08805 1.76375 9.48239 -2.69751 -0.00009 0.00003 ( -0.08975 4.00000)
|
|
4.63208 2.65432 1.89353 -2.65090 -0.00018 0.00002 ( -0.08959 4.00000)
|
|
4.63208 2.65432 6.94841 -2.65125 0.00009 -0.00003 ( -0.08959 4.00000)
|
|
4.63208 6.22096 4.42750 -2.69513 0.00006 -0.00011 ( -0.08975 4.00000)
|
|
4.63208 9.78672 9.48239 -2.69757 -0.00011 0.00005 ( -0.08975 4.00000)
|
|
3.08805 5.32865 1.89353 -2.65107 -0.00022 -0.00002 ( -0.08959 4.00000)
|
|
3.08805 5.32865 6.94841 -2.65133 -0.00009 -0.00011 ( -0.08959 4.00000)
|
|
3.08805 8.89529 4.42750 -2.69520 0.00003 -0.00012 ( -0.08975 4.00000)
|
|
3.08805 7.11240 9.48239 -2.69762 -0.00001 0.00008 ( -0.08975 4.00000)
|
|
4.63208 8.00297 1.89353 -2.65094 -0.00006 0.00002 ( -0.08959 4.00000)
|
|
4.63208 8.00297 6.94841 -2.65129 -0.00011 -0.00001 ( -0.08959 4.00000)
|
|
7.72012 0.87231 4.42750 -2.69513 0.00008 0.00002 ( -0.08975 4.00000)
|
|
7.72012 4.43807 9.48239 -2.69754 -0.00008 -0.00003 ( -0.08975 4.00000)
|
|
6.17610 10.67730 1.89353 -2.65089 -0.00015 0.00016 ( -0.08959 4.00000)
|
|
6.17610 10.67730 6.94841 -2.65132 -0.00001 0.00007 ( -0.08959 4.00000)
|
|
6.17610 3.54664 4.42750 -2.69527 0.00015 -0.00009 ( -0.08975 4.00000)
|
|
6.17610 1.76375 9.48239 -2.69756 -0.00005 0.00001 ( -0.08975 4.00000)
|
|
7.72012 2.65432 1.89353 -2.65097 -0.00005 0.00005 ( -0.08959 4.00000)
|
|
7.72012 2.65432 6.94841 -2.65129 -0.00013 0.00001 ( -0.08959 4.00000)
|
|
7.72012 6.22096 4.42750 -2.69513 -0.00013 0.00004 ( -0.08975 4.00000)
|
|
7.72012 9.78672 9.48239 -2.69759 -0.00002 -0.00006 ( -0.08975 4.00000)
|
|
6.17610 5.32865 1.89353 -2.65102 -0.00000 -0.00010 ( -0.08959 4.00000)
|
|
6.17610 5.32865 6.94841 -2.65130 -0.00006 0.00005 ( -0.08959 4.00000)
|
|
6.17610 8.89529 4.42750 -2.69519 -0.00007 0.00016 ( -0.08975 4.00000)
|
|
6.17610 7.11240 9.48239 -2.69753 -0.00007 -0.00010 ( -0.08975 4.00000)
|
|
7.72012 8.00297 1.89353 -2.65095 -0.00022 0.00008 ( -0.08959 4.00000)
|
|
7.72012 8.00297 6.94841 -2.65124 0.00003 -0.00009 ( -0.08959 4.00000)
|
|
10.80818 0.87231 4.42750 -2.69507 -0.00002 0.00013 ( -0.08975 4.00000)
|
|
10.80818 4.43807 9.48239 -2.69766 -0.00012 0.00018 ( -0.08975 4.00000)
|
|
9.26415 10.67730 1.89353 -2.65103 -0.00005 -0.00000 ( -0.08959 4.00000)
|
|
9.26415 10.67730 6.94841 -2.65136 -0.00011 0.00005 ( -0.08959 4.00000)
|
|
9.26415 3.54664 4.42750 -2.69510 -0.00022 0.00020 ( -0.08975 4.00000)
|
|
9.26415 1.76375 9.48239 -2.69753 -0.00013 0.00001 ( -0.08975 4.00000)
|
|
10.80818 2.65432 1.89353 -2.65097 -0.00025 0.00003 ( -0.08959 4.00000)
|
|
10.80818 2.65432 6.94841 -2.65120 -0.00005 0.00017 ( -0.08959 4.00000)
|
|
10.80818 6.22096 4.42750 -2.69517 0.00001 0.00001 ( -0.08975 4.00000)
|
|
10.80818 9.78672 9.48239 -2.69759 -0.00018 0.00002 ( -0.08975 4.00000)
|
|
9.26415 5.32865 1.89353 -2.65094 -0.00023 -0.00001 ( -0.08959 4.00000)
|
|
9.26415 5.32865 6.94841 -2.65139 0.00004 -0.00008 ( -0.08959 4.00000)
|
|
9.26415 8.89529 4.42750 -2.69524 0.00002 0.00000 ( -0.08975 4.00000)
|
|
9.26415 7.11240 9.48239 -2.69751 0.00003 0.00006 ( -0.08975 4.00000)
|
|
10.80818 8.00297 1.89353 -2.65094 -0.00006 0.00008 ( -0.08959 4.00000)
|
|
10.80818 8.00297 6.94841 -2.65121 -0.00015 0.00008 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.10011 -0.00522 0.00249
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3185: real time 2.3204
|
|
HAMIL1: cpu time 22.6312: real time 22.6898
|
|
LRDIAG: cpu time 5.6054: real time 5.6089
|
|
LRDIIS: cpu time 73.9366: real time 74.0646
|
|
LRDIAG: cpu time 6.5863: real time 6.5908
|
|
--------------------------------------------
|
|
LOOP: cpu time 111.0779: real time 111.2747
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.50808245
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50808245 eV
|
|
|
|
energy without entropy = -22.50808245
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3269: real time 2.3287
|
|
HAMIL1: cpu time 23.6396: real time 23.6941
|
|
LRDIAG: cpu time 5.9428: real time 5.9463
|
|
LRDIIS: cpu time 65.4332: real time 65.5678
|
|
LRDIAG: cpu time 6.8096: real time 6.8138
|
|
MIXING: cpu time 0.0304: real time 0.0304
|
|
--------------------------------------------
|
|
LOOP: cpu time 109.0125: real time 109.2140
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69708E+00 rms(broyden)= 0.69678E+00
|
|
rms(prec ) = 0.82175E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.09864938
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09864938 eV
|
|
|
|
energy without entropy = -23.09864938
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2946: real time 2.2970
|
|
HAMIL1: cpu time 23.8139: real time 23.8695
|
|
LRDIAG: cpu time 5.9419: real time 5.9461
|
|
LRDIIS: cpu time 66.3425: real time 66.4702
|
|
LRDIAG: cpu time 5.7810: real time 5.7847
|
|
MIXING: cpu time 0.0295: real time 0.0295
|
|
--------------------------------------------
|
|
LOOP: cpu time 109.0270: real time 109.2238
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41121E+00 rms(broyden)= 0.41119E+00
|
|
rms(prec ) = 0.47846E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3490
|
|
2.3490
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.44066246
|
|
-V(xc)+E(xc) XCENC = 0.25346800
|
|
PAW double counting = 1.98716325 -1.98502546
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.25788017
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.44293685 eV
|
|
|
|
energy without entropy = -22.44293685
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3313: real time 2.3570
|
|
HAMIL1: cpu time 23.9552: real time 23.9871
|
|
LRDIAG: cpu time 5.9040: real time 5.9097
|
|
LRDIIS: cpu time 66.9680: real time 67.1040
|
|
LRDIAG: cpu time 5.7825: real time 5.7868
|
|
MIXING: cpu time 0.0308: real time 0.0309
|
|
--------------------------------------------
|
|
LOOP: cpu time 109.7096: real time 109.9540
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65221E-01 rms(broyden)= 0.65214E-01
|
|
rms(prec ) = 0.73995E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1674
|
|
1.9377 2.3971
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32384154
|
|
-V(xc)+E(xc) XCENC = 1.41230040
|
|
PAW double counting = 10.68589294 -10.67269607
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.45311539
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35145965 eV
|
|
|
|
energy without entropy = -22.35145965
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2853: real time 2.2874
|
|
HAMIL1: cpu time 23.8705: real time 23.8902
|
|
LRDIAG: cpu time 5.7305: real time 5.7751
|
|
LRDIIS: cpu time 67.5929: real time 67.6967
|
|
LRDIAG: cpu time 5.7643: real time 5.8071
|
|
MIXING: cpu time 0.0287: real time 0.0288
|
|
--------------------------------------------
|
|
LOOP: cpu time 110.0708: real time 110.2881
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10107E-01 rms(broyden)= 0.10105E-01
|
|
rms(prec ) = 0.11183E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9983
|
|
1.4227 2.4571 2.1150
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41167455
|
|
-V(xc)+E(xc) XCENC = 1.54719890
|
|
PAW double counting = 10.82784145 -10.81246130
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53799530
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38709080 eV
|
|
|
|
energy without entropy = -22.38709080
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2772: real time 2.2794
|
|
HAMIL1: cpu time 23.8224: real time 23.8737
|
|
LRDIAG: cpu time 5.7501: real time 5.7592
|
|
LRDIIS: cpu time 69.1304: real time 69.2614
|
|
LRDIAG: cpu time 5.7894: real time 5.7932
|
|
MIXING: cpu time 0.0301: real time 0.0302
|
|
--------------------------------------------
|
|
LOOP: cpu time 111.6075: real time 111.8084
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36267E-02 rms(broyden)= 0.36261E-02
|
|
rms(prec ) = 0.39128E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8945
|
|
1.0452 1.6446 2.4441 2.4441
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42310558
|
|
-V(xc)+E(xc) XCENC = 1.56446149
|
|
PAW double counting = 10.61511418 -10.59969629
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55026866
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39349486 eV
|
|
|
|
energy without entropy = -22.39349486
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3244: real time 2.3264
|
|
HAMIL1: cpu time 23.8209: real time 23.8770
|
|
LRDIAG: cpu time 5.9411: real time 5.9447
|
|
LRDIIS: cpu time 69.6617: real time 69.7964
|
|
LRDIAG: cpu time 5.8540: real time 5.8573
|
|
MIXING: cpu time 0.0303: real time 0.0303
|
|
--------------------------------------------
|
|
LOOP: cpu time 112.4541: real time 112.6573
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13435E-02 rms(broyden)= 0.13434E-02
|
|
rms(prec ) = 0.15247E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8977
|
|
2.7940 2.4225 1.9634 0.9667 1.3418
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42568590
|
|
-V(xc)+E(xc) XCENC = 1.56865992
|
|
PAW double counting = 10.49006483 -10.47470448
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55396777
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39563340 eV
|
|
|
|
energy without entropy = -22.39563340
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2695: real time 2.2715
|
|
HAMIL1: cpu time 24.0136: real time 24.0709
|
|
LRDIAG: cpu time 5.9993: real time 6.0035
|
|
LRDIIS: cpu time 70.7495: real time 70.8854
|
|
LRDIAG: cpu time 5.8376: real time 5.8418
|
|
MIXING: cpu time 0.0187: real time 0.0188
|
|
--------------------------------------------
|
|
LOOP: cpu time 113.8446: real time 114.0518
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14634E-03 rms(broyden)= 0.14618E-03
|
|
rms(prec ) = 0.16514E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7612
|
|
2.8567 2.4423 1.9574 1.3745 0.9680 0.9680
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42986616
|
|
-V(xc)+E(xc) XCENC = 1.57198477
|
|
PAW double counting = 10.43975928 -10.42442755
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55424993
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39679958 eV
|
|
|
|
energy without entropy = -22.39679958
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3456: real time 2.3859
|
|
HAMIL1: cpu time 24.0341: real time 24.0520
|
|
LRDIAG: cpu time 5.9381: real time 5.9424
|
|
LRDIIS: cpu time 73.8121: real time 73.9876
|
|
LRDIAG: cpu time 5.8076: real time 5.8118
|
|
MIXING: cpu time 0.0212: real time 0.0212
|
|
--------------------------------------------
|
|
LOOP: cpu time 116.8016: real time 117.0472
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.85064E-04 rms(broyden)= 0.85045E-04
|
|
rms(prec ) = 0.91019E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8275
|
|
2.8304 2.3251 2.3251 1.8580 0.9642 1.0898 1.3999
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42966312
|
|
-V(xc)+E(xc) XCENC = 1.57198766
|
|
PAW double counting = 10.43608747 -10.42075529
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55452018
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39686346 eV
|
|
|
|
energy without entropy = -22.39686346
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3574: real time 2.3593
|
|
HAMIL1: cpu time 24.1596: real time 24.2160
|
|
LRDIAG: cpu time 5.9494: real time 5.9535
|
|
LRDIIS: cpu time 77.9441: real time 78.0827
|
|
LRDIAG: cpu time 5.7932: real time 5.7973
|
|
MIXING: cpu time 0.0196: real time 0.0197
|
|
--------------------------------------------
|
|
LOOP: cpu time 121.0950: real time 121.3038
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26638E-04 rms(broyden)= 0.26634E-04
|
|
rms(prec ) = 0.31803E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7779
|
|
2.8988 2.5118 2.3197 1.9956 1.0218 1.0218 1.2268 1.2268
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42973684
|
|
-V(xc)+E(xc) XCENC = 1.57202926
|
|
PAW double counting = 10.43821769 -10.42288146
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55450214
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39687350 eV
|
|
|
|
energy without entropy = -22.39687350
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4649: real time 2.4671
|
|
HAMIL1: cpu time 24.1267: real time 24.1834
|
|
LRDIAG: cpu time 5.9970: real time 6.0013
|
|
LRDIIS: cpu time 81.6270: real time 81.8085
|
|
LRDIAG: cpu time 5.8207: real time 5.8252
|
|
MIXING: cpu time 0.0440: real time 0.0440
|
|
--------------------------------------------
|
|
LOOP: cpu time 124.9778: real time 125.2307
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10255E-04 rms(broyden)= 0.10250E-04
|
|
rms(prec ) = 0.12102E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7424
|
|
2.8957 2.5827 2.4137 1.9566 1.5334 1.1975 1.1975 0.9437 0.9606
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42966029
|
|
-V(xc)+E(xc) XCENC = 1.57201237
|
|
PAW double counting = 10.43790833 -10.42257189
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55457079
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39688227 eV
|
|
|
|
energy without entropy = -22.39688227
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.6210: real time 2.6232
|
|
HAMIL1: cpu time 24.0937: real time 24.1757
|
|
LRDIAG: cpu time 6.0035: real time 6.0084
|
|
LRDIIS: cpu time 85.4506: real time 85.7260
|
|
LRDIAG: cpu time 5.7988: real time 5.8362
|
|
MIXING: cpu time 0.0218: real time 0.0218
|
|
--------------------------------------------
|
|
LOOP: cpu time 128.8019: real time 129.2512
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32997E-05 rms(broyden)= 0.32984E-05
|
|
rms(prec ) = 0.36950E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7174
|
|
2.9054 2.6248 2.4314 2.0611 1.8909 1.3526 1.0809 0.9872 0.9198 0.9198
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42967621
|
|
-V(xc)+E(xc) XCENC = 1.57201661
|
|
PAW double counting = 10.43816313 -10.42282668
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55455905
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39688220 eV
|
|
|
|
energy without entropy = -22.39688220
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3493: real time 2.3546
|
|
HAMIL1: cpu time 24.2519: real time 24.2904
|
|
LRDIAG: cpu time 6.0133: real time 6.0892
|
|
LRDIIS: cpu time 89.0759: real time 89.3690
|
|
LRDIAG: cpu time 6.1099: real time 6.1213
|
|
MIXING: cpu time 0.0349: real time 0.0350
|
|
--------------------------------------------
|
|
LOOP: cpu time 132.6806: real time 133.1122
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15221E-05 rms(broyden)= 0.15214E-05
|
|
rms(prec ) = 0.18208E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6721
|
|
2.9323 2.6895 2.4273 2.1457 1.9238 1.2815 1.2062 0.9613 1.0336 1.0336
|
|
0.7579
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42967644
|
|
-V(xc)+E(xc) XCENC = 1.57201747
|
|
PAW double counting = 10.43828242 -10.42294594
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55455998
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39688246 eV
|
|
|
|
energy without entropy = -22.39688246
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5809: real time 2.6572
|
|
HAMIL1: cpu time 24.6142: real time 24.6501
|
|
LRDIAG: cpu time 5.9384: real time 5.9458
|
|
LRDIIS: cpu time 90.9308: real time 91.2922
|
|
LRDIAG: cpu time 5.8820: real time 5.8920
|
|
MIXING: cpu time 0.0351: real time 0.0352
|
|
--------------------------------------------
|
|
LOOP: cpu time 134.8301: real time 135.3280
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.47626E-06 rms(broyden)= 0.47585E-06
|
|
rms(prec ) = 0.51026E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6206
|
|
2.9324 2.7157 2.4286 2.1957 1.9450 1.3103 1.3103 1.0765 1.0765 0.9277
|
|
0.8889 0.6397
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42967726
|
|
-V(xc)+E(xc) XCENC = 1.57201771
|
|
PAW double counting = 10.43829570 -10.42295922
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55455950
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39688257 eV
|
|
|
|
energy without entropy = -22.39688257
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.001 44.395 0.175
|
|
dielectric tensor component 2 : 0.000 7.014 0.024
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0338: real time 0.0338
|
|
FORNL : cpu time 35.4517: real time 35.6113
|
|
STRESS: cpu time 67.7942: real time 67.9831
|
|
FORCOR: cpu time 0.1290: real time 0.1293
|
|
OFIELD: cpu time 0.0025: real time 0.0025
|
|
FORLOC: cpu time 0.0338: real time 0.0339
|
|
FORNL : cpu time 35.3557: real time 35.4619
|
|
STRESS: cpu time 67.7042: real time 67.8744
|
|
FORCOR: cpu time 0.1289: real time 0.1292
|
|
OFIELD: cpu time 0.0024: real time 0.0024
|
|
FORNLD: cpu time 512.6671: real time 514.0791
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-2.22193 0.00072 -0.00008 ( 0.04030 -0.00001 0.00001)
|
|
0.00070 0.41656 48.68684 ( -0.00001 0.09227 1.91100)
|
|
-0.00011 48.68686 -1.73262 ( 0.00001 1.91100 0.07739)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.02665 0.00001 -0.00000
|
|
0.00001 0.00500 0.58393
|
|
-0.00000 0.58393 -0.02078
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89995 2.52649 -0.00006 2.67940 -0.00256 ( 0.21286 4.00000)
|
|
1.54402 4.46572 7.58140 -0.00004 2.67030 -0.00266 ( 0.21286 4.00000)
|
|
12.35220 0.00824 10.10826 -0.00004 2.68246 0.00215 ( 0.21280 4.00000)
|
|
12.35220 0.00823 5.05336 -0.00005 2.68230 0.00282 ( 0.21280 4.00000)
|
|
12.35220 3.57428 2.52649 -0.00001 2.67933 -0.00260 ( 0.21286 4.00000)
|
|
12.35220 1.79139 7.58140 -0.00000 2.67031 -0.00259 ( 0.21286 4.00000)
|
|
1.54402 2.68255 10.10826 -0.00004 2.68242 0.00217 ( 0.21280 4.00000)
|
|
1.54402 2.68255 5.05336 -0.00002 2.68226 0.00281 ( 0.21280 4.00000)
|
|
1.54402 6.24860 2.52649 -0.00004 2.67945 -0.00244 ( 0.21286 4.00000)
|
|
1.54402 9.81437 7.58140 -0.00004 2.67035 -0.00271 ( 0.21286 4.00000)
|
|
12.35220 5.35688 10.10826 -0.00003 2.68241 0.00214 ( 0.21280 4.00000)
|
|
12.35220 5.35688 5.05336 -0.00004 2.68235 0.00284 ( 0.21280 4.00000)
|
|
12.35220 8.92293 2.52649 -0.00010 2.67941 -0.00261 ( 0.21286 4.00000)
|
|
12.35220 7.14004 7.58140 -0.00007 2.67033 -0.00266 ( 0.21286 4.00000)
|
|
1.54402 8.03120 10.10826 0.00000 2.68243 0.00217 ( 0.21280 4.00000)
|
|
1.54402 8.03120 5.05336 0.00006 2.68222 0.00279 ( 0.21280 4.00000)
|
|
4.63208 0.89995 2.52649 0.00003 2.67942 -0.00260 ( 0.21286 4.00000)
|
|
4.63208 4.46572 7.58140 -0.00001 2.67034 -0.00267 ( 0.21286 4.00000)
|
|
3.08805 0.00824 10.10826 0.00007 2.68241 0.00217 ( 0.21280 4.00000)
|
|
3.08805 0.00823 5.05336 0.00000 2.68222 0.00278 ( 0.21280 4.00000)
|
|
3.08805 3.57428 2.52649 0.00009 2.67941 -0.00252 ( 0.21286 4.00000)
|
|
3.08805 1.79139 7.58140 0.00001 2.67039 -0.00262 ( 0.21286 4.00000)
|
|
4.63208 2.68255 10.10826 -0.00005 2.68241 0.00211 ( 0.21280 4.00000)
|
|
4.63208 2.68255 5.05336 -0.00005 2.68230 0.00281 ( 0.21280 4.00000)
|
|
4.63208 6.24860 2.52649 -0.00002 2.67940 -0.00251 ( 0.21286 4.00000)
|
|
4.63208 9.81437 7.58140 -0.00007 2.67029 -0.00254 ( 0.21286 4.00000)
|
|
3.08805 5.35688 10.10826 0.00010 2.68247 0.00217 ( 0.21280 4.00000)
|
|
3.08805 5.35688 5.05336 0.00001 2.68230 0.00279 ( 0.21280 4.00000)
|
|
3.08805 8.92293 2.52649 -0.00000 2.67942 -0.00250 ( 0.21286 4.00000)
|
|
3.08805 7.14004 7.58140 0.00000 2.67032 -0.00261 ( 0.21286 4.00000)
|
|
4.63208 8.03120 10.10826 -0.00005 2.68248 0.00213 ( 0.21280 4.00000)
|
|
4.63208 8.03120 5.05336 -0.00003 2.68227 0.00283 ( 0.21280 4.00000)
|
|
7.72012 0.89995 2.52649 -0.00004 2.67935 -0.00258 ( 0.21286 4.00000)
|
|
7.72012 4.46572 7.58140 -0.00007 2.67033 -0.00261 ( 0.21286 4.00000)
|
|
6.17610 0.00824 10.10826 0.00002 2.68245 0.00214 ( 0.21280 4.00000)
|
|
6.17610 0.00823 5.05336 0.00006 2.68226 0.00277 ( 0.21280 4.00000)
|
|
6.17610 3.57428 2.52649 -0.00008 2.67940 -0.00246 ( 0.21286 4.00000)
|
|
6.17610 1.79139 7.58140 -0.00000 2.67032 -0.00262 ( 0.21286 4.00000)
|
|
7.72012 2.68255 10.10826 -0.00006 2.68247 0.00218 ( 0.21280 4.00000)
|
|
7.72012 2.68255 5.05336 -0.00009 2.68225 0.00279 ( 0.21280 4.00000)
|
|
7.72012 6.24860 2.52649 0.00002 2.67942 -0.00252 ( 0.21286 4.00000)
|
|
7.72012 9.81437 7.58140 -0.00005 2.67035 -0.00262 ( 0.21286 4.00000)
|
|
6.17610 5.35688 10.10826 -0.00005 2.68237 0.00217 ( 0.21280 4.00000)
|
|
6.17610 5.35688 5.05336 -0.00003 2.68228 0.00284 ( 0.21280 4.00000)
|
|
6.17610 8.92293 2.52649 -0.00004 2.67947 -0.00254 ( 0.21286 4.00000)
|
|
6.17610 7.14004 7.58140 -0.00003 2.67031 -0.00270 ( 0.21286 4.00000)
|
|
7.72012 8.03120 10.10826 0.00002 2.68245 0.00216 ( 0.21280 4.00000)
|
|
7.72012 8.03120 5.05336 -0.00001 2.68225 0.00276 ( 0.21280 4.00000)
|
|
10.80818 0.89995 2.52649 -0.00001 2.67939 -0.00250 ( 0.21286 4.00000)
|
|
10.80818 4.46572 7.58140 0.00000 2.67035 -0.00266 ( 0.21286 4.00000)
|
|
9.26415 0.00824 10.10826 -0.00000 2.68239 0.00216 ( 0.21280 4.00000)
|
|
9.26415 0.00823 5.05336 0.00001 2.68226 0.00284 ( 0.21280 4.00000)
|
|
9.26415 3.57428 2.52649 -0.00001 2.67940 -0.00250 ( 0.21286 4.00000)
|
|
9.26415 1.79139 7.58140 0.00001 2.67037 -0.00263 ( 0.21286 4.00000)
|
|
10.80818 2.68255 10.10826 -0.00001 2.68241 0.00215 ( 0.21280 4.00000)
|
|
10.80818 2.68255 5.05336 -0.00005 2.68227 0.00282 ( 0.21280 4.00000)
|
|
10.80818 6.24860 2.52649 0.00000 2.67946 -0.00251 ( 0.21286 4.00000)
|
|
10.80818 9.81437 7.58140 0.00001 2.67031 -0.00258 ( 0.21286 4.00000)
|
|
9.26415 5.35688 10.10826 -0.00002 2.68246 0.00216 ( 0.21280 4.00000)
|
|
9.26415 5.35688 5.05336 0.00005 2.68231 0.00278 ( 0.21280 4.00000)
|
|
9.26415 8.92293 2.52649 -0.00001 2.67946 -0.00252 ( 0.21286 4.00000)
|
|
9.26415 7.14004 7.58140 0.00001 2.67034 -0.00264 ( 0.21286 4.00000)
|
|
10.80818 8.03120 10.10826 0.00003 2.68246 0.00215 ( 0.21280 4.00000)
|
|
10.80818 8.03120 5.05336 -0.00001 2.68224 0.00282 ( 0.21280 4.00000)
|
|
1.54402 0.87231 4.42750 -0.00005 -2.70004 -0.00202 ( -0.08975 4.00000)
|
|
1.54402 4.43807 9.48239 -0.00011 -2.69797 -0.00106 ( -0.08975 4.00000)
|
|
0.00000 10.67730 1.89353 -0.00016 -2.65412 0.00183 ( -0.08959 4.00000)
|
|
0.00000 10.67730 6.94841 -0.00007 -2.65378 0.00155 ( -0.08959 4.00000)
|
|
0.00000 3.54664 4.42750 -0.00007 -2.70003 -0.00204 ( -0.08975 4.00000)
|
|
0.00000 1.76375 9.48239 -0.00005 -2.69796 -0.00115 ( -0.08975 4.00000)
|
|
1.54402 2.65432 1.89353 -0.00041 -2.65405 0.00166 ( -0.08959 4.00000)
|
|
1.54402 2.65432 6.94841 -0.00010 -2.65380 0.00173 ( -0.08959 4.00000)
|
|
1.54402 6.22096 4.42750 -0.00005 -2.70004 -0.00205 ( -0.08975 4.00000)
|
|
1.54402 9.78672 9.48239 -0.00003 -2.69792 -0.00113 ( -0.08975 4.00000)
|
|
0.00000 5.32865 1.89353 -0.00019 -2.65408 0.00178 ( -0.08959 4.00000)
|
|
0.00000 5.32865 6.94841 0.00001 -2.65377 0.00161 ( -0.08959 4.00000)
|
|
0.00000 8.89529 4.42750 -0.00010 -2.70003 -0.00202 ( -0.08975 4.00000)
|
|
0.00000 7.11240 9.48239 -0.00011 -2.69789 -0.00121 ( -0.08975 4.00000)
|
|
1.54402 8.00297 1.89353 -0.00009 -2.65426 0.00170 ( -0.08959 4.00000)
|
|
1.54402 8.00297 6.94841 0.00004 -2.65385 0.00159 ( -0.08959 4.00000)
|
|
4.63208 0.87231 4.42750 -0.00003 -2.70003 -0.00211 ( -0.08975 4.00000)
|
|
4.63208 4.43807 9.48239 -0.00014 -2.69786 -0.00108 ( -0.08975 4.00000)
|
|
3.08805 10.67730 1.89353 -0.00011 -2.65412 0.00173 ( -0.08959 4.00000)
|
|
3.08805 10.67730 6.94841 -0.00004 -2.65381 0.00167 ( -0.08959 4.00000)
|
|
3.08805 3.54664 4.42750 0.00006 -2.70002 -0.00203 ( -0.08975 4.00000)
|
|
3.08805 1.76375 9.48239 0.00004 -2.69789 -0.00109 ( -0.08975 4.00000)
|
|
4.63208 2.65432 1.89353 -0.00014 -2.65427 0.00191 ( -0.08959 4.00000)
|
|
4.63208 2.65432 6.94841 -0.00014 -2.65388 0.00153 ( -0.08959 4.00000)
|
|
4.63208 6.22096 4.42750 -0.00004 -2.69994 -0.00197 ( -0.08975 4.00000)
|
|
4.63208 9.78672 9.48239 -0.00013 -2.69793 -0.00105 ( -0.08975 4.00000)
|
|
3.08805 5.32865 1.89353 0.00012 -2.65422 0.00178 ( -0.08959 4.00000)
|
|
3.08805 5.32865 6.94841 0.00005 -2.65380 0.00165 ( -0.08959 4.00000)
|
|
3.08805 8.89529 4.42750 0.00002 -2.69996 -0.00205 ( -0.08975 4.00000)
|
|
3.08805 7.11240 9.48239 -0.00005 -2.69797 -0.00112 ( -0.08975 4.00000)
|
|
4.63208 8.00297 1.89353 -0.00021 -2.65415 0.00187 ( -0.08959 4.00000)
|
|
4.63208 8.00297 6.94841 -0.00017 -2.65373 0.00167 ( -0.08959 4.00000)
|
|
7.72012 0.87231 4.42750 -0.00015 -2.70004 -0.00207 ( -0.08975 4.00000)
|
|
7.72012 4.43807 9.48239 -0.00005 -2.69791 -0.00100 ( -0.08975 4.00000)
|
|
6.17610 10.67730 1.89353 -0.00013 -2.65411 0.00176 ( -0.08959 4.00000)
|
|
6.17610 10.67730 6.94841 0.00004 -2.65376 0.00181 ( -0.08959 4.00000)
|
|
6.17610 3.54664 4.42750 -0.00003 -2.69999 -0.00201 ( -0.08975 4.00000)
|
|
6.17610 1.76375 9.48239 0.00006 -2.69795 -0.00118 ( -0.08975 4.00000)
|
|
7.72012 2.65432 1.89353 -0.00013 -2.65406 0.00174 ( -0.08959 4.00000)
|
|
7.72012 2.65432 6.94841 -0.00005 -2.65376 0.00159 ( -0.08959 4.00000)
|
|
7.72012 6.22096 4.42750 -0.00004 -2.70003 -0.00212 ( -0.08975 4.00000)
|
|
7.72012 9.78672 9.48239 -0.00009 -2.69793 -0.00106 ( -0.08975 4.00000)
|
|
6.17610 5.32865 1.89353 -0.00029 -2.65411 0.00169 ( -0.08959 4.00000)
|
|
6.17610 5.32865 6.94841 -0.00003 -2.65378 0.00174 ( -0.08959 4.00000)
|
|
6.17610 8.89529 4.42750 -0.00001 -2.70013 -0.00195 ( -0.08975 4.00000)
|
|
6.17610 7.11240 9.48239 -0.00010 -2.69789 -0.00124 ( -0.08975 4.00000)
|
|
7.72012 8.00297 1.89353 -0.00013 -2.65425 0.00179 ( -0.08959 4.00000)
|
|
7.72012 8.00297 6.94841 0.00005 -2.65381 0.00156 ( -0.08959 4.00000)
|
|
10.80818 0.87231 4.42750 -0.00003 -2.70007 -0.00206 ( -0.08975 4.00000)
|
|
10.80818 4.43807 9.48239 0.00001 -2.69787 -0.00122 ( -0.08975 4.00000)
|
|
9.26415 10.67730 1.89353 -0.00017 -2.65414 0.00179 ( -0.08959 4.00000)
|
|
9.26415 10.67730 6.94841 -0.00014 -2.65369 0.00161 ( -0.08959 4.00000)
|
|
9.26415 3.54664 4.42750 0.00011 -2.69999 -0.00205 ( -0.08975 4.00000)
|
|
9.26415 1.76375 9.48239 -0.00005 -2.69791 -0.00105 ( -0.08975 4.00000)
|
|
10.80818 2.65432 1.89353 -0.00016 -2.65417 0.00179 ( -0.08959 4.00000)
|
|
10.80818 2.65432 6.94841 -0.00008 -2.65380 0.00174 ( -0.08959 4.00000)
|
|
10.80818 6.22096 4.42750 0.00000 -2.70002 -0.00189 ( -0.08975 4.00000)
|
|
10.80818 9.78672 9.48239 -0.00002 -2.69795 -0.00117 ( -0.08975 4.00000)
|
|
9.26415 5.32865 1.89353 -0.00003 -2.65418 0.00174 ( -0.08959 4.00000)
|
|
9.26415 5.32865 6.94841 -0.00001 -2.65368 0.00159 ( -0.08959 4.00000)
|
|
9.26415 8.89529 4.42750 0.00001 -2.70005 -0.00202 ( -0.08975 4.00000)
|
|
9.26415 7.11240 9.48239 -0.00017 -2.69790 -0.00111 ( -0.08975 4.00000)
|
|
10.80818 8.00297 1.89353 -0.00012 -2.65406 0.00175 ( -0.08959 4.00000)
|
|
10.80818 8.00297 6.94841 -0.00007 -2.65382 0.00180 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00530 0.13720 0.00112
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4540: real time 2.4586
|
|
HAMIL1: cpu time 22.6917: real time 22.7520
|
|
LRDIAG: cpu time 5.7804: real time 5.7876
|
|
LRDIIS: cpu time 75.9701: real time 76.1380
|
|
LRDIAG: cpu time 6.9434: real time 6.9859
|
|
--------------------------------------------
|
|
LOOP: cpu time 113.8397: real time 114.1222
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.41954590
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41954590 eV
|
|
|
|
energy without entropy = -23.41954590
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3167: real time 2.3198
|
|
HAMIL1: cpu time 24.0277: real time 24.0577
|
|
LRDIAG: cpu time 5.9061: real time 5.9479
|
|
LRDIIS: cpu time 65.6357: real time 65.7517
|
|
LRDIAG: cpu time 6.7610: real time 6.8304
|
|
MIXING: cpu time 0.0308: real time 0.0308
|
|
--------------------------------------------
|
|
LOOP: cpu time 109.5217: real time 109.7855
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70079E+00 rms(broyden)= 0.70039E+00
|
|
rms(prec ) = 0.82266E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.14454478
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14454478 eV
|
|
|
|
energy without entropy = -24.14454478
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4231: real time 2.4251
|
|
HAMIL1: cpu time 24.0428: real time 24.1304
|
|
LRDIAG: cpu time 5.9479: real time 5.9526
|
|
LRDIIS: cpu time 65.9770: real time 66.1699
|
|
LRDIAG: cpu time 5.7923: real time 5.7965
|
|
MIXING: cpu time 0.0164: real time 0.0165
|
|
--------------------------------------------
|
|
LOOP: cpu time 109.0351: real time 109.3300
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00
|
|
rms(prec ) = 0.48110E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3721
|
|
2.3721
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43526822
|
|
-V(xc)+E(xc) XCENC = 0.25515404
|
|
PAW double counting = 1.95341354 -1.95103707
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.34416789
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52190559 eV
|
|
|
|
energy without entropy = -23.52190559
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3165: real time 2.3188
|
|
HAMIL1: cpu time 24.0421: real time 24.1246
|
|
LRDIAG: cpu time 5.9448: real time 5.9482
|
|
LRDIIS: cpu time 67.4012: real time 67.5852
|
|
LRDIAG: cpu time 5.7852: real time 5.7889
|
|
MIXING: cpu time 0.0171: real time 0.0172
|
|
--------------------------------------------
|
|
LOOP: cpu time 110.3509: real time 110.6306
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62741E-01 rms(broyden)= 0.62737E-01
|
|
rms(prec ) = 0.71389E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1965
|
|
1.9963 2.3966
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33689037
|
|
-V(xc)+E(xc) XCENC = 1.44190020
|
|
PAW double counting = 10.67531495 -10.66067564
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.55961067
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43996153 eV
|
|
|
|
energy without entropy = -23.43996153
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3355: real time 2.3381
|
|
HAMIL1: cpu time 23.9901: real time 24.0726
|
|
LRDIAG: cpu time 5.9451: real time 5.9495
|
|
LRDIIS: cpu time 67.3170: real time 67.5576
|
|
LRDIAG: cpu time 5.7777: real time 5.7881
|
|
MIXING: cpu time 0.0174: real time 0.0174
|
|
--------------------------------------------
|
|
LOOP: cpu time 110.1998: real time 110.5491
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.92219E-02 rms(broyden)= 0.92198E-02
|
|
rms(prec ) = 0.10219E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0001
|
|
1.4391 2.4410 2.1201
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41250217
|
|
-V(xc)+E(xc) XCENC = 1.56776363
|
|
PAW double counting = 10.74638476 -10.72961988
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64499660
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47297025 eV
|
|
|
|
energy without entropy = -23.47297025
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3216: real time 2.3270
|
|
HAMIL1: cpu time 23.7201: real time 23.8221
|
|
LRDIAG: cpu time 5.7650: real time 5.7720
|
|
LRDIIS: cpu time 69.3312: real time 69.5397
|
|
LRDIAG: cpu time 5.7825: real time 5.7863
|
|
MIXING: cpu time 0.0191: real time 0.0197
|
|
--------------------------------------------
|
|
LOOP: cpu time 111.7436: real time 112.1155
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37561E-02 rms(broyden)= 0.37553E-02
|
|
rms(prec ) = 0.40824E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8967
|
|
0.9922 2.4532 2.4532 1.6882
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42244247
|
|
-V(xc)+E(xc) XCENC = 1.58189849
|
|
PAW double counting = 10.53936518 -10.52260684
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65469667
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47848231 eV
|
|
|
|
energy without entropy = -23.47848231
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3670: real time 2.3756
|
|
HAMIL1: cpu time 23.7682: real time 23.8088
|
|
LRDIAG: cpu time 5.9327: real time 5.9423
|
|
LRDIIS: cpu time 69.7992: real time 70.0715
|
|
LRDIAG: cpu time 5.7089: real time 5.7831
|
|
MIXING: cpu time 0.0183: real time 0.0184
|
|
--------------------------------------------
|
|
LOOP: cpu time 112.3806: real time 112.7947
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13079E-02 rms(broyden)= 0.13077E-02
|
|
rms(prec ) = 0.15049E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8905
|
|
2.7859 2.4181 1.9841 0.9690 1.2951
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42564231
|
|
-V(xc)+E(xc) XCENC = 1.58659876
|
|
PAW double counting = 10.41755784 -10.40085716
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65839599
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48073887 eV
|
|
|
|
energy without entropy = -23.48073887
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3180: real time 2.3231
|
|
HAMIL1: cpu time 23.8974: real time 23.9885
|
|
LRDIAG: cpu time 5.9162: real time 5.9432
|
|
LRDIIS: cpu time 71.1163: real time 71.3819
|
|
LRDIAG: cpu time 5.7898: real time 5.7995
|
|
MIXING: cpu time 0.0191: real time 0.0191
|
|
--------------------------------------------
|
|
LOOP: cpu time 113.8735: real time 114.2803
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18657E-03 rms(broyden)= 0.18639E-03
|
|
rms(prec ) = 0.21395E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7857
|
|
2.8703 2.4533 1.9322 1.3843 1.0371 1.0371
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42998669
|
|
-V(xc)+E(xc) XCENC = 1.58991458
|
|
PAW double counting = 10.37018935 -10.35351554
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65844565
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48184396 eV
|
|
|
|
energy without entropy = -23.48184396
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3300: real time 2.3341
|
|
HAMIL1: cpu time 23.9127: real time 24.0238
|
|
LRDIAG: cpu time 5.9479: real time 5.9541
|
|
LRDIIS: cpu time 73.6407: real time 73.9146
|
|
LRDIAG: cpu time 5.8129: real time 5.8202
|
|
MIXING: cpu time 0.0298: real time 0.0299
|
|
--------------------------------------------
|
|
LOOP: cpu time 116.5435: real time 116.9523
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94648E-04 rms(broyden)= 0.94629E-04
|
|
rms(prec ) = 0.10286E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8058
|
|
2.8543 2.3969 2.2347 1.8501 1.2825 1.0758 0.9466
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42965605
|
|
-V(xc)+E(xc) XCENC = 1.58990605
|
|
PAW double counting = 10.36654366 -10.34986782
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65884957
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48192373 eV
|
|
|
|
energy without entropy = -23.48192373
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3774: real time 2.3811
|
|
HAMIL1: cpu time 23.9643: real time 24.0774
|
|
LRDIAG: cpu time 5.9276: real time 5.9362
|
|
LRDIIS: cpu time 77.1798: real time 77.5039
|
|
LRDIAG: cpu time 5.7823: real time 5.7916
|
|
MIXING: cpu time 0.0233: real time 0.0233
|
|
--------------------------------------------
|
|
LOOP: cpu time 120.1981: real time 120.6650
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27687E-04 rms(broyden)= 0.27679E-04
|
|
rms(prec ) = 0.32612E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8058
|
|
2.9537 2.5433 2.3524 2.0310 1.2941 1.2941 0.9891 0.9891
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42979635
|
|
-V(xc)+E(xc) XCENC = 1.58996181
|
|
PAW double counting = 10.36952508 -10.35284567
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65877592
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48193105 eV
|
|
|
|
energy without entropy = -23.48193105
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3576: real time 2.3610
|
|
HAMIL1: cpu time 24.2484: real time 24.3406
|
|
LRDIAG: cpu time 5.9483: real time 5.9535
|
|
LRDIIS: cpu time 80.4025: real time 80.6120
|
|
LRDIAG: cpu time 5.7944: real time 5.7989
|
|
MIXING: cpu time 0.0207: real time 0.0207
|
|
--------------------------------------------
|
|
LOOP: cpu time 123.6141: real time 123.9340
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16554E-04 rms(broyden)= 0.16552E-04
|
|
rms(prec ) = 0.20311E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7165
|
|
2.9414 2.6565 2.4249 1.9801 1.3696 1.2790 1.0547 0.9793 0.7631
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42972028
|
|
-V(xc)+E(xc) XCENC = 1.58994829
|
|
PAW double counting = 10.36996060 -10.35328009
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65884729
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48193877 eV
|
|
|
|
energy without entropy = -23.48193877
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3484: real time 2.3541
|
|
HAMIL1: cpu time 24.1152: real time 24.2390
|
|
LRDIAG: cpu time 5.9695: real time 5.9740
|
|
LRDIIS: cpu time 85.1787: real time 85.4549
|
|
LRDIAG: cpu time 5.7826: real time 5.7872
|
|
MIXING: cpu time 0.0216: real time 0.0216
|
|
--------------------------------------------
|
|
LOOP: cpu time 128.2478: real time 128.6667
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.44697E-05 rms(broyden)= 0.44687E-05
|
|
rms(prec ) = 0.52015E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7253
|
|
2.9721 2.6594 2.4595 2.0726 1.8429 1.3336 0.9842 0.9842 0.9723 0.9723
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42974283
|
|
-V(xc)+E(xc) XCENC = 1.58995127
|
|
PAW double counting = 10.37019116 -10.35351076
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65882625
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48193742 eV
|
|
|
|
energy without entropy = -23.48193742
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3176: real time 2.3201
|
|
HAMIL1: cpu time 23.9652: real time 24.0461
|
|
LRDIAG: cpu time 5.9508: real time 5.9548
|
|
LRDIIS: cpu time 88.4905: real time 88.7563
|
|
LRDIAG: cpu time 5.7782: real time 5.7819
|
|
MIXING: cpu time 0.0372: real time 0.0372
|
|
--------------------------------------------
|
|
LOOP: cpu time 131.3724: real time 131.7328
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28675E-05 rms(broyden)= 0.28673E-05
|
|
rms(prec ) = 0.35619E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6970
|
|
3.0284 2.7436 2.4236 2.2907 1.9363 1.2507 1.2507 1.0238 0.9943 0.9943
|
|
0.7301
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42975084
|
|
-V(xc)+E(xc) XCENC = 1.58995451
|
|
PAW double counting = 10.37032844 -10.35364811
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65882168
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48193768 eV
|
|
|
|
energy without entropy = -23.48193768
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3675: real time 2.3690
|
|
HAMIL1: cpu time 23.6978: real time 23.7782
|
|
LRDIAG: cpu time 5.6969: real time 5.7003
|
|
LRDIIS: cpu time 91.2391: real time 91.4390
|
|
LRDIAG: cpu time 5.7404: real time 5.8072
|
|
MIXING: cpu time 0.0386: real time 0.0386
|
|
--------------------------------------------
|
|
LOOP: cpu time 133.6235: real time 133.9788
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.61506E-06 rms(broyden)= 0.61386E-06
|
|
rms(prec ) = 0.67823E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6374
|
|
3.0217 2.7606 2.4088 2.3156 1.9490 1.2984 1.2769 1.0429 1.0429 0.9582
|
|
0.7866 0.7866
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42975124
|
|
-V(xc)+E(xc) XCENC = 1.58995370
|
|
PAW double counting = 10.37033803 -10.35365775
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65882032
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48193758 eV
|
|
|
|
energy without entropy = -23.48193758
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.175 46.562
|
|
dielectric tensor component 3 : -0.000 0.024 7.307
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0317: real time 0.0317
|
|
FORNL : cpu time 34.0166: real time 34.1004
|
|
STRESS: cpu time 67.4190: real time 67.6012
|
|
FORCOR: cpu time 0.1288: real time 0.1289
|
|
OFIELD: cpu time 0.0024: real time 0.0024
|
|
FORLOC: cpu time 0.0337: real time 0.0337
|
|
FORNL : cpu time 35.0537: real time 35.1377
|
|
STRESS: cpu time 67.4727: real time 67.7292
|
|
FORCOR: cpu time 0.1287: real time 0.1289
|
|
OFIELD: cpu time 0.0025: real time 0.0025
|
|
FORNLD: cpu time 508.6026: real time 510.1185
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.49882 0.00108 -0.00135 ( 1.94817 -0.00000 -0.00001)
|
|
0.00103 43.52105 1.59187 ( -0.00000 1.94606 0.04808)
|
|
-0.00134 1.59182-81.69620 ( -0.00001 0.04808 -3.82452)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52171 0.00001 -0.00002
|
|
0.00001 0.52197 0.01909
|
|
-0.00002 0.01909 -0.97983
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89995 2.52649 0.00001 -0.00407 2.63064 ( 0.21286 4.00000)
|
|
1.54402 4.46572 7.58140 -0.00004 -0.00387 2.63069 ( 0.21286 4.00000)
|
|
12.35220 0.00824 10.10826 -0.00007 -0.00102 2.90987 ( 0.21280 4.00000)
|
|
12.35220 0.00823 5.05336 0.00006 -0.00035 2.90994 ( 0.21280 4.00000)
|
|
12.35220 3.57428 2.52649 0.00013 -0.00400 2.63076 ( 0.21286 4.00000)
|
|
12.35220 1.79139 7.58140 0.00003 -0.00384 2.63078 ( 0.21286 4.00000)
|
|
1.54402 2.68255 10.10826 -0.00009 -0.00085 2.90998 ( 0.21280 4.00000)
|
|
1.54402 2.68255 5.05336 -0.00010 -0.00029 2.90991 ( 0.21280 4.00000)
|
|
1.54402 6.24860 2.52649 0.00002 -0.00409 2.63051 ( 0.21286 4.00000)
|
|
1.54402 9.81437 7.58140 -0.00000 -0.00383 2.63069 ( 0.21286 4.00000)
|
|
12.35220 5.35688 10.10826 0.00007 -0.00100 2.90992 ( 0.21280 4.00000)
|
|
12.35220 5.35688 5.05336 0.00003 -0.00035 2.90985 ( 0.21280 4.00000)
|
|
12.35220 8.92293 2.52649 0.00004 -0.00402 2.63070 ( 0.21286 4.00000)
|
|
12.35220 7.14004 7.58140 -0.00004 -0.00380 2.63085 ( 0.21286 4.00000)
|
|
1.54402 8.03120 10.10826 -0.00003 -0.00088 2.90983 ( 0.21280 4.00000)
|
|
1.54402 8.03120 5.05336 -0.00001 -0.00027 2.90993 ( 0.21280 4.00000)
|
|
4.63208 0.89995 2.52649 0.00002 -0.00399 2.63058 ( 0.21286 4.00000)
|
|
4.63208 4.46572 7.58140 0.00006 -0.00379 2.63075 ( 0.21286 4.00000)
|
|
3.08805 0.00824 10.10826 -0.00005 -0.00099 2.90988 ( 0.21280 4.00000)
|
|
3.08805 0.00823 5.05336 -0.00000 -0.00040 2.90990 ( 0.21280 4.00000)
|
|
3.08805 3.57428 2.52649 0.00007 -0.00396 2.63067 ( 0.21286 4.00000)
|
|
3.08805 1.79139 7.58140 -0.00010 -0.00382 2.63062 ( 0.21286 4.00000)
|
|
4.63208 2.68255 10.10826 0.00011 -0.00090 2.90995 ( 0.21280 4.00000)
|
|
4.63208 2.68255 5.05336 0.00000 -0.00018 2.90989 ( 0.21280 4.00000)
|
|
4.63208 6.24860 2.52649 -0.00002 -0.00401 2.63069 ( 0.21286 4.00000)
|
|
4.63208 9.81437 7.58140 0.00011 -0.00383 2.63075 ( 0.21286 4.00000)
|
|
3.08805 5.35688 10.10826 0.00010 -0.00099 2.90986 ( 0.21280 4.00000)
|
|
3.08805 5.35688 5.05336 0.00013 -0.00030 2.90989 ( 0.21280 4.00000)
|
|
3.08805 8.92293 2.52649 -0.00009 -0.00403 2.63055 ( 0.21286 4.00000)
|
|
3.08805 7.14004 7.58140 0.00000 -0.00388 2.63069 ( 0.21286 4.00000)
|
|
4.63208 8.03120 10.10826 0.00004 -0.00094 2.90985 ( 0.21280 4.00000)
|
|
4.63208 8.03120 5.05336 -0.00002 -0.00030 2.90991 ( 0.21280 4.00000)
|
|
7.72012 0.89995 2.52649 0.00005 -0.00410 2.63067 ( 0.21286 4.00000)
|
|
7.72012 4.46572 7.58140 -0.00007 -0.00389 2.63064 ( 0.21286 4.00000)
|
|
6.17610 0.00824 10.10826 -0.00007 -0.00103 2.90982 ( 0.21280 4.00000)
|
|
6.17610 0.00823 5.05336 0.00008 -0.00034 2.90991 ( 0.21280 4.00000)
|
|
6.17610 3.57428 2.52649 -0.00000 -0.00394 2.63079 ( 0.21286 4.00000)
|
|
6.17610 1.79139 7.58140 -0.00014 -0.00388 2.63060 ( 0.21286 4.00000)
|
|
7.72012 2.68255 10.10826 -0.00001 -0.00090 2.90989 ( 0.21280 4.00000)
|
|
7.72012 2.68255 5.05336 0.00000 -0.00028 2.90984 ( 0.21280 4.00000)
|
|
7.72012 6.24860 2.52649 -0.00005 -0.00404 2.63057 ( 0.21286 4.00000)
|
|
7.72012 9.81437 7.58140 -0.00006 -0.00382 2.63069 ( 0.21286 4.00000)
|
|
6.17610 5.35688 10.10826 -0.00006 -0.00096 2.90998 ( 0.21280 4.00000)
|
|
6.17610 5.35688 5.05336 -0.00007 -0.00038 2.90988 ( 0.21280 4.00000)
|
|
6.17610 8.92293 2.52649 0.00002 -0.00406 2.63065 ( 0.21286 4.00000)
|
|
6.17610 7.14004 7.58140 -0.00008 -0.00384 2.63078 ( 0.21286 4.00000)
|
|
7.72012 8.03120 10.10826 -0.00005 -0.00096 2.90983 ( 0.21280 4.00000)
|
|
7.72012 8.03120 5.05336 -0.00001 -0.00030 2.90988 ( 0.21280 4.00000)
|
|
10.80818 0.89995 2.52649 -0.00002 -0.00401 2.63060 ( 0.21286 4.00000)
|
|
10.80818 4.46572 7.58140 -0.00004 -0.00381 2.63063 ( 0.21286 4.00000)
|
|
9.26415 0.00824 10.10826 0.00000 -0.00100 2.90998 ( 0.21280 4.00000)
|
|
9.26415 0.00823 5.05336 -0.00005 -0.00035 2.90994 ( 0.21280 4.00000)
|
|
9.26415 3.57428 2.52649 0.00009 -0.00399 2.63066 ( 0.21286 4.00000)
|
|
9.26415 1.79139 7.58140 -0.00000 -0.00388 2.63064 ( 0.21286 4.00000)
|
|
10.80818 2.68255 10.10826 0.00012 -0.00086 2.90986 ( 0.21280 4.00000)
|
|
10.80818 2.68255 5.05336 0.00007 -0.00024 2.90986 ( 0.21280 4.00000)
|
|
10.80818 6.24860 2.52649 -0.00004 -0.00398 2.63068 ( 0.21286 4.00000)
|
|
10.80818 9.81437 7.58140 -0.00002 -0.00380 2.63072 ( 0.21286 4.00000)
|
|
9.26415 5.35688 10.10826 0.00019 -0.00097 2.90984 ( 0.21280 4.00000)
|
|
9.26415 5.35688 5.05336 0.00007 -0.00023 2.90988 ( 0.21280 4.00000)
|
|
9.26415 8.92293 2.52649 -0.00001 -0.00401 2.63059 ( 0.21286 4.00000)
|
|
9.26415 7.14004 7.58140 0.00004 -0.00387 2.63076 ( 0.21286 4.00000)
|
|
10.80818 8.03120 10.10826 0.00003 -0.00094 2.90989 ( 0.21280 4.00000)
|
|
10.80818 8.03120 5.05336 -0.00000 -0.00036 2.90987 ( 0.21280 4.00000)
|
|
1.54402 0.87231 4.42750 -0.00018 -0.00415 -2.73296 ( -0.08975 4.00000)
|
|
1.54402 4.43807 9.48239 -0.00005 -0.00392 -2.73291 ( -0.08975 4.00000)
|
|
0.00000 10.67730 1.89353 0.00003 0.00867 -2.80428 ( -0.08959 4.00000)
|
|
0.00000 10.67730 6.94841 -0.00006 0.00837 -2.80405 ( -0.08959 4.00000)
|
|
0.00000 3.54664 4.42750 0.00015 -0.00411 -2.73314 ( -0.08975 4.00000)
|
|
0.00000 1.76375 9.48239 0.00007 -0.00373 -2.73301 ( -0.08975 4.00000)
|
|
1.54402 2.65432 1.89353 -0.00012 0.00902 -2.80408 ( -0.08959 4.00000)
|
|
1.54402 2.65432 6.94841 -0.00001 0.00829 -2.80416 ( -0.08959 4.00000)
|
|
1.54402 6.22096 4.42750 0.00011 -0.00416 -2.73314 ( -0.08975 4.00000)
|
|
1.54402 9.78672 9.48239 -0.00001 -0.00392 -2.73324 ( -0.08975 4.00000)
|
|
0.00000 5.32865 1.89353 0.00009 0.00889 -2.80393 ( -0.08959 4.00000)
|
|
0.00000 5.32865 6.94841 0.00015 0.00821 -2.80385 ( -0.08959 4.00000)
|
|
0.00000 8.89529 4.42750 0.00023 -0.00399 -2.73303 ( -0.08975 4.00000)
|
|
0.00000 7.11240 9.48239 0.00008 -0.00373 -2.73319 ( -0.08975 4.00000)
|
|
1.54402 8.00297 1.89353 -0.00000 0.00892 -2.80436 ( -0.08959 4.00000)
|
|
1.54402 8.00297 6.94841 0.00006 0.00822 -2.80416 ( -0.08959 4.00000)
|
|
4.63208 0.87231 4.42750 -0.00003 -0.00416 -2.73309 ( -0.08975 4.00000)
|
|
4.63208 4.43807 9.48239 -0.00002 -0.00397 -2.73316 ( -0.08975 4.00000)
|
|
3.08805 10.67730 1.89353 0.00003 0.00885 -2.80417 ( -0.08959 4.00000)
|
|
3.08805 10.67730 6.94841 -0.00005 0.00820 -2.80392 ( -0.08959 4.00000)
|
|
3.08805 3.54664 4.42750 0.00006 -0.00410 -2.73304 ( -0.08975 4.00000)
|
|
3.08805 1.76375 9.48239 0.00001 -0.00382 -2.73311 ( -0.08975 4.00000)
|
|
4.63208 2.65432 1.89353 0.00007 0.00878 -2.80392 ( -0.08959 4.00000)
|
|
4.63208 2.65432 6.94841 0.00022 0.00830 -2.80424 ( -0.08959 4.00000)
|
|
4.63208 6.22096 4.42750 -0.00011 -0.00409 -2.73295 ( -0.08975 4.00000)
|
|
4.63208 9.78672 9.48239 0.00014 -0.00371 -2.73312 ( -0.08975 4.00000)
|
|
3.08805 5.32865 1.89353 0.00019 0.00873 -2.80429 ( -0.08959 4.00000)
|
|
3.08805 5.32865 6.94841 0.00021 0.00835 -2.80387 ( -0.08959 4.00000)
|
|
3.08805 8.89529 4.42750 -0.00003 -0.00405 -2.73307 ( -0.08975 4.00000)
|
|
3.08805 7.11240 9.48239 0.00006 -0.00376 -2.73306 ( -0.08975 4.00000)
|
|
4.63208 8.00297 1.89353 0.00010 0.00896 -2.80394 ( -0.08959 4.00000)
|
|
4.63208 8.00297 6.94841 0.00010 0.00835 -2.80425 ( -0.08959 4.00000)
|
|
7.72012 0.87231 4.42750 -0.00007 -0.00413 -2.73307 ( -0.08975 4.00000)
|
|
7.72012 4.43807 9.48239 -0.00003 -0.00398 -2.73302 ( -0.08975 4.00000)
|
|
6.17610 10.67730 1.89353 0.00007 0.00871 -2.80417 ( -0.08959 4.00000)
|
|
6.17610 10.67730 6.94841 0.00004 0.00821 -2.80405 ( -0.08959 4.00000)
|
|
6.17610 3.54664 4.42750 0.00003 -0.00408 -2.73302 ( -0.08975 4.00000)
|
|
6.17610 1.76375 9.48239 -0.00010 -0.00381 -2.73301 ( -0.08975 4.00000)
|
|
7.72012 2.65432 1.89353 0.00004 0.00898 -2.80415 ( -0.08959 4.00000)
|
|
7.72012 2.65432 6.94841 0.00023 0.00840 -2.80420 ( -0.08959 4.00000)
|
|
7.72012 6.22096 4.42750 0.00010 -0.00417 -2.73328 ( -0.08975 4.00000)
|
|
7.72012 9.78672 9.48239 0.00002 -0.00392 -2.73313 ( -0.08975 4.00000)
|
|
6.17610 5.32865 1.89353 0.00000 0.00889 -2.80390 ( -0.08959 4.00000)
|
|
6.17610 5.32865 6.94841 -0.00018 0.00813 -2.80391 ( -0.08959 4.00000)
|
|
6.17610 8.89529 4.42750 0.00022 -0.00408 -2.73301 ( -0.08975 4.00000)
|
|
6.17610 7.11240 9.48239 0.00002 -0.00370 -2.73325 ( -0.08975 4.00000)
|
|
7.72012 8.00297 1.89353 -0.00011 0.00872 -2.80443 ( -0.08959 4.00000)
|
|
7.72012 8.00297 6.94841 0.00007 0.00826 -2.80405 ( -0.08959 4.00000)
|
|
10.80818 0.87231 4.42750 -0.00011 -0.00414 -2.73330 ( -0.08975 4.00000)
|
|
10.80818 4.43807 9.48239 -0.00020 -0.00389 -2.73314 ( -0.08975 4.00000)
|
|
9.26415 10.67730 1.89353 -0.00000 0.00885 -2.80417 ( -0.08959 4.00000)
|
|
9.26415 10.67730 6.94841 -0.00007 0.00831 -2.80411 ( -0.08959 4.00000)
|
|
9.26415 3.54664 4.42750 0.00004 -0.00412 -2.73296 ( -0.08975 4.00000)
|
|
9.26415 1.76375 9.48239 0.00005 -0.00380 -2.73311 ( -0.08975 4.00000)
|
|
10.80818 2.65432 1.89353 0.00011 0.00890 -2.80410 ( -0.08959 4.00000)
|
|
10.80818 2.65432 6.94841 0.00025 0.00810 -2.80412 ( -0.08959 4.00000)
|
|
10.80818 6.22096 4.42750 -0.00012 -0.00419 -2.73280 ( -0.08975 4.00000)
|
|
10.80818 9.78672 9.48239 -0.00002 -0.00376 -2.73317 ( -0.08975 4.00000)
|
|
9.26415 5.32865 1.89353 0.00030 0.00878 -2.80414 ( -0.08959 4.00000)
|
|
9.26415 5.32865 6.94841 0.00006 0.00849 -2.80400 ( -0.08959 4.00000)
|
|
9.26415 8.89529 4.42750 -0.00002 -0.00408 -2.73298 ( -0.08975 4.00000)
|
|
9.26415 7.11240 9.48239 0.00015 -0.00377 -2.73300 ( -0.08975 4.00000)
|
|
10.80818 8.00297 1.89353 0.00001 0.00897 -2.80381 ( -0.08959 4.00000)
|
|
10.80818 8.00297 6.94841 0.00013 0.00810 -2.80406 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00262 0.00107 0.10881
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.010335 0.000078 -0.000046
|
|
0.000084 7.013598 0.023664
|
|
-0.000041 0.023683 7.307236
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.010335 0.000078 -0.000046
|
|
0.000084 7.013598 0.023664
|
|
-0.000041 0.023683 7.307236
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00112 -0.00015 0.00105 1.33267 0.00014 48.58606
|
|
y -2.22193 0.41656 -1.73262 0.00070 48.68686 -0.00008
|
|
z 43.49882 43.52105 -81.69620 0.00103 1.59182 -0.00135
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00001 -0.00000 0.00001 0.01598 0.00000 0.58272
|
|
y -0.02665 0.00500 -0.02078 0.00001 0.58393 -0.00000
|
|
z 0.52171 0.52197 -0.97983 0.00001 0.01909 -0.00002
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.66617 0.00003 -0.00003
|
|
2 -0.00002 2.67833 -0.00256
|
|
3 -0.00001 -0.00408 2.62979
|
|
ion 2
|
|
1 2.67518 0.00001 -0.00007
|
|
2 -0.00000 2.66922 -0.00267
|
|
3 -0.00006 -0.00388 2.62984
|
|
ion 3
|
|
1 2.67843 0.00006 -0.00003
|
|
2 0.00000 2.68139 0.00214
|
|
3 -0.00009 -0.00103 2.90902
|
|
ion 4
|
|
1 2.67835 0.00005 -0.00000
|
|
2 -0.00001 2.68122 0.00281
|
|
3 0.00004 -0.00036 2.90909
|
|
ion 5
|
|
1 2.66616 -0.00002 0.00001
|
|
2 0.00003 2.67826 -0.00261
|
|
3 0.00011 -0.00401 2.62991
|
|
ion 6
|
|
1 2.67514 0.00002 0.00000
|
|
2 0.00004 2.66924 -0.00260
|
|
3 0.00000 -0.00385 2.62993
|
|
ion 7
|
|
1 2.67837 0.00006 0.00001
|
|
2 -0.00000 2.68134 0.00216
|
|
3 -0.00011 -0.00086 2.90913
|
|
ion 8
|
|
1 2.67855 0.00006 0.00005
|
|
2 0.00002 2.68118 0.00280
|
|
3 -0.00012 -0.00030 2.90906
|
|
ion 9
|
|
1 2.66612 0.00003 0.00005
|
|
2 -0.00000 2.67837 -0.00245
|
|
3 -0.00000 -0.00410 2.62966
|
|
ion 10
|
|
1 2.67519 -0.00004 -0.00012
|
|
2 0.00001 2.66928 -0.00272
|
|
3 -0.00002 -0.00384 2.62984
|
|
ion 11
|
|
1 2.67840 0.00007 -0.00001
|
|
2 0.00001 2.68134 0.00213
|
|
3 0.00005 -0.00101 2.90907
|
|
ion 12
|
|
1 2.67851 0.00006 0.00005
|
|
2 0.00000 2.68128 0.00284
|
|
3 0.00001 -0.00036 2.90900
|
|
ion 13
|
|
1 2.66605 -0.00000 0.00009
|
|
2 -0.00006 2.67834 -0.00262
|
|
3 0.00002 -0.00403 2.62985
|
|
ion 14
|
|
1 2.67505 0.00005 -0.00004
|
|
2 -0.00003 2.66926 -0.00267
|
|
3 -0.00006 -0.00381 2.63000
|
|
ion 15
|
|
1 2.67842 -0.00002 -0.00006
|
|
2 0.00004 2.68135 0.00216
|
|
3 -0.00005 -0.00089 2.90898
|
|
ion 16
|
|
1 2.67843 -0.00001 -0.00006
|
|
2 0.00010 2.68114 0.00278
|
|
3 -0.00003 -0.00028 2.90908
|
|
ion 17
|
|
1 2.66609 0.00006 0.00003
|
|
2 0.00007 2.67834 -0.00261
|
|
3 -0.00000 -0.00400 2.62973
|
|
ion 18
|
|
1 2.67513 0.00002 -0.00005
|
|
2 0.00003 2.66927 -0.00268
|
|
3 0.00004 -0.00380 2.62990
|
|
ion 19
|
|
1 2.67840 0.00006 -0.00002
|
|
2 0.00011 2.68134 0.00216
|
|
3 -0.00007 -0.00100 2.90903
|
|
ion 20
|
|
1 2.67856 -0.00003 0.00001
|
|
2 0.00004 2.68115 0.00277
|
|
3 -0.00002 -0.00041 2.90905
|
|
ion 21
|
|
1 2.66606 0.00006 0.00007
|
|
2 0.00013 2.67834 -0.00253
|
|
3 0.00005 -0.00397 2.62982
|
|
ion 22
|
|
1 2.67509 0.00008 -0.00003
|
|
2 0.00005 2.66932 -0.00263
|
|
3 -0.00012 -0.00383 2.62977
|
|
ion 23
|
|
1 2.67839 -0.00000 -0.00007
|
|
2 -0.00001 2.68134 0.00210
|
|
3 0.00009 -0.00090 2.90910
|
|
ion 24
|
|
1 2.67840 0.00008 0.00002
|
|
2 -0.00001 2.68123 0.00280
|
|
3 -0.00002 -0.00019 2.90904
|
|
ion 25
|
|
1 2.66621 0.00002 -0.00000
|
|
2 0.00002 2.67833 -0.00252
|
|
3 -0.00004 -0.00401 2.62984
|
|
ion 26
|
|
1 2.67509 0.00005 -0.00007
|
|
2 -0.00002 2.66921 -0.00255
|
|
3 0.00009 -0.00384 2.62990
|
|
ion 27
|
|
1 2.67840 -0.00002 0.00000
|
|
2 0.00014 2.68140 0.00216
|
|
3 0.00008 -0.00100 2.90901
|
|
ion 28
|
|
1 2.67837 0.00001 0.00003
|
|
2 0.00005 2.68123 0.00278
|
|
3 0.00011 -0.00031 2.90904
|
|
ion 29
|
|
1 2.66617 -0.00001 0.00007
|
|
2 0.00004 2.67834 -0.00251
|
|
3 -0.00011 -0.00404 2.62970
|
|
ion 30
|
|
1 2.67514 0.00004 0.00002
|
|
2 0.00004 2.66925 -0.00262
|
|
3 -0.00002 -0.00388 2.62984
|
|
ion 31
|
|
1 2.67834 0.00004 0.00002
|
|
2 -0.00001 2.68141 0.00212
|
|
3 0.00002 -0.00095 2.90900
|
|
ion 32
|
|
1 2.67853 0.00002 -0.00003
|
|
2 0.00002 2.68120 0.00282
|
|
3 -0.00004 -0.00031 2.90906
|
|
ion 33
|
|
1 2.66618 -0.00000 0.00006
|
|
2 0.00000 2.67828 -0.00258
|
|
3 0.00003 -0.00411 2.62982
|
|
ion 34
|
|
1 2.67515 0.00007 -0.00009
|
|
2 -0.00002 2.66925 -0.00262
|
|
3 -0.00009 -0.00390 2.62979
|
|
ion 35
|
|
1 2.67841 0.00005 -0.00006
|
|
2 0.00006 2.68138 0.00214
|
|
3 -0.00010 -0.00104 2.90897
|
|
ion 36
|
|
1 2.67834 -0.00001 -0.00003
|
|
2 0.00011 2.68119 0.00276
|
|
3 0.00006 -0.00035 2.90906
|
|
ion 37
|
|
1 2.66609 -0.00000 0.00002
|
|
2 -0.00004 2.67832 -0.00247
|
|
3 -0.00003 -0.00394 2.62994
|
|
ion 38
|
|
1 2.67517 -0.00003 -0.00004
|
|
2 0.00004 2.66925 -0.00262
|
|
3 -0.00016 -0.00389 2.62975
|
|
ion 39
|
|
1 2.67841 0.00002 0.00000
|
|
2 -0.00002 2.68140 0.00217
|
|
3 -0.00003 -0.00091 2.90904
|
|
ion 40
|
|
1 2.67857 0.00001 0.00006
|
|
2 -0.00005 2.68118 0.00278
|
|
3 -0.00002 -0.00029 2.90899
|
|
ion 41
|
|
1 2.66604 0.00003 0.00005
|
|
2 0.00006 2.67834 -0.00253
|
|
3 -0.00007 -0.00405 2.62972
|
|
ion 42
|
|
1 2.67518 0.00004 -0.00003
|
|
2 -0.00001 2.66928 -0.00263
|
|
3 -0.00009 -0.00383 2.62984
|
|
ion 43
|
|
1 2.67836 0.00006 0.00003
|
|
2 -0.00000 2.68130 0.00216
|
|
3 -0.00008 -0.00097 2.90913
|
|
ion 44
|
|
1 2.67852 0.00004 0.00004
|
|
2 0.00001 2.68121 0.00283
|
|
3 -0.00009 -0.00039 2.90903
|
|
ion 45
|
|
1 2.66606 0.00000 0.00006
|
|
2 0.00000 2.67839 -0.00255
|
|
3 0.00000 -0.00407 2.62980
|
|
ion 46
|
|
1 2.67510 0.00000 -0.00004
|
|
2 0.00001 2.66924 -0.00271
|
|
3 -0.00010 -0.00385 2.62993
|
|
ion 47
|
|
1 2.67842 -0.00005 -0.00006
|
|
2 0.00007 2.68138 0.00215
|
|
3 -0.00007 -0.00097 2.90898
|
|
ion 48
|
|
1 2.67844 0.00003 -0.00004
|
|
2 0.00004 2.68118 0.00275
|
|
3 -0.00003 -0.00030 2.90903
|
|
ion 49
|
|
1 2.66611 0.00005 0.00003
|
|
2 0.00003 2.67832 -0.00251
|
|
3 -0.00004 -0.00401 2.62975
|
|
ion 50
|
|
1 2.67516 -0.00003 -0.00006
|
|
2 0.00005 2.66928 -0.00267
|
|
3 -0.00006 -0.00381 2.62978
|
|
ion 51
|
|
1 2.67836 0.00011 -0.00001
|
|
2 0.00004 2.68132 0.00215
|
|
3 -0.00002 -0.00101 2.90913
|
|
ion 52
|
|
1 2.67851 0.00000 0.00002
|
|
2 0.00006 2.68119 0.00283
|
|
3 -0.00007 -0.00036 2.90909
|
|
ion 53
|
|
1 2.66607 0.00003 0.00002
|
|
2 0.00003 2.67833 -0.00251
|
|
3 0.00007 -0.00400 2.62981
|
|
ion 54
|
|
1 2.67516 0.00006 -0.00001
|
|
2 0.00005 2.66930 -0.00264
|
|
3 -0.00002 -0.00389 2.62979
|
|
ion 55
|
|
1 2.67836 -0.00003 -0.00008
|
|
2 0.00003 2.68134 0.00214
|
|
3 0.00010 -0.00087 2.90901
|
|
ion 56
|
|
1 2.67842 0.00001 -0.00006
|
|
2 -0.00001 2.68119 0.00282
|
|
3 0.00005 -0.00025 2.90901
|
|
ion 57
|
|
1 2.66619 0.00005 0.00002
|
|
2 0.00004 2.67839 -0.00252
|
|
3 -0.00006 -0.00399 2.62983
|
|
ion 58
|
|
1 2.67505 -0.00003 -0.00006
|
|
2 0.00005 2.66924 -0.00259
|
|
3 -0.00004 -0.00380 2.62987
|
|
ion 59
|
|
1 2.67839 0.00001 -0.00010
|
|
2 0.00003 2.68139 0.00215
|
|
3 0.00017 -0.00098 2.90899
|
|
ion 60
|
|
1 2.67836 0.00006 0.00001
|
|
2 0.00009 2.68123 0.00277
|
|
3 0.00005 -0.00023 2.90903
|
|
ion 61
|
|
1 2.66616 -0.00000 0.00002
|
|
2 0.00003 2.67839 -0.00253
|
|
3 -0.00003 -0.00402 2.62974
|
|
ion 62
|
|
1 2.67520 0.00004 -0.00008
|
|
2 0.00005 2.66927 -0.00265
|
|
3 0.00002 -0.00388 2.62991
|
|
ion 63
|
|
1 2.67833 0.00005 -0.00003
|
|
2 0.00007 2.68139 0.00214
|
|
3 0.00000 -0.00095 2.90904
|
|
ion 64
|
|
1 2.67854 -0.00002 0.00001
|
|
2 0.00003 2.68117 0.00281
|
|
3 -0.00002 -0.00037 2.90902
|
|
ion 65
|
|
1 -2.69599 0.00014 0.00010
|
|
2 -0.00001 -2.70111 -0.00203
|
|
3 -0.00021 -0.00415 -2.73381
|
|
ion 66
|
|
1 -2.69832 -0.00011 -0.00002
|
|
2 -0.00007 -2.69904 -0.00107
|
|
3 -0.00007 -0.00393 -2.73376
|
|
ion 67
|
|
1 -2.65172 -0.00003 0.00017
|
|
2 -0.00012 -2.65519 0.00182
|
|
3 0.00001 0.00866 -2.80513
|
|
ion 68
|
|
1 -2.65208 0.00020 -0.00027
|
|
2 -0.00003 -2.65485 0.00155
|
|
3 -0.00008 0.00836 -2.80490
|
|
ion 69
|
|
1 -2.69598 0.00016 -0.00013
|
|
2 -0.00003 -2.70110 -0.00204
|
|
3 0.00012 -0.00412 -2.73399
|
|
ion 70
|
|
1 -2.69831 0.00007 0.00003
|
|
2 -0.00001 -2.69903 -0.00116
|
|
3 0.00005 -0.00374 -2.73386
|
|
ion 71
|
|
1 -2.65171 -0.00002 0.00010
|
|
2 -0.00037 -2.65513 0.00165
|
|
3 -0.00014 0.00901 -2.80493
|
|
ion 72
|
|
1 -2.65208 0.00002 0.00007
|
|
2 -0.00005 -2.65487 0.00172
|
|
3 -0.00003 0.00828 -2.80501
|
|
ion 73
|
|
1 -2.69590 -0.00007 0.00016
|
|
2 -0.00001 -2.70111 -0.00206
|
|
3 0.00009 -0.00417 -2.73399
|
|
ion 74
|
|
1 -2.69845 0.00003 -0.00009
|
|
2 0.00001 -2.69899 -0.00114
|
|
3 -0.00003 -0.00393 -2.73409
|
|
ion 75
|
|
1 -2.65176 0.00001 -0.00006
|
|
2 -0.00015 -2.65515 0.00178
|
|
3 0.00007 0.00888 -2.80478
|
|
ion 76
|
|
1 -2.65214 -0.00009 -0.00004
|
|
2 0.00005 -2.65484 0.00160
|
|
3 0.00013 0.00820 -2.80470
|
|
ion 77
|
|
1 -2.69593 -0.00011 0.00010
|
|
2 -0.00005 -2.70110 -0.00203
|
|
3 0.00021 -0.00400 -2.73388
|
|
ion 78
|
|
1 -2.69829 -0.00000 -0.00016
|
|
2 -0.00007 -2.69896 -0.00122
|
|
3 0.00006 -0.00374 -2.73404
|
|
ion 79
|
|
1 -2.65174 -0.00020 0.00000
|
|
2 -0.00005 -2.65533 0.00169
|
|
3 -0.00002 0.00891 -2.80521
|
|
ion 80
|
|
1 -2.65204 0.00007 0.00001
|
|
2 0.00008 -2.65493 0.00158
|
|
3 0.00004 0.00821 -2.80501
|
|
ion 81
|
|
1 -2.69581 -0.00006 0.00016
|
|
2 0.00001 -2.70110 -0.00212
|
|
3 -0.00006 -0.00417 -2.73394
|
|
ion 82
|
|
1 -2.69840 0.00013 0.00012
|
|
2 -0.00010 -2.69893 -0.00109
|
|
3 -0.00004 -0.00398 -2.73401
|
|
ion 83
|
|
1 -2.65180 -0.00004 0.00002
|
|
2 -0.00006 -2.65519 0.00173
|
|
3 0.00001 0.00884 -2.80502
|
|
ion 84
|
|
1 -2.65212 -0.00027 0.00015
|
|
2 -0.00000 -2.65488 0.00166
|
|
3 -0.00007 0.00819 -2.80477
|
|
ion 85
|
|
1 -2.69584 -0.00013 0.00009
|
|
2 0.00010 -2.70110 -0.00204
|
|
3 0.00004 -0.00410 -2.73389
|
|
ion 86
|
|
1 -2.69829 -0.00005 0.00001
|
|
2 0.00008 -2.69896 -0.00109
|
|
3 -0.00001 -0.00383 -2.73396
|
|
ion 87
|
|
1 -2.65169 -0.00014 -0.00000
|
|
2 -0.00010 -2.65534 0.00190
|
|
3 0.00004 0.00877 -2.80477
|
|
ion 88
|
|
1 -2.65203 0.00013 -0.00005
|
|
2 -0.00009 -2.65495 0.00152
|
|
3 0.00020 0.00829 -2.80509
|
|
ion 89
|
|
1 -2.69591 0.00010 -0.00012
|
|
2 0.00001 -2.70102 -0.00198
|
|
3 -0.00013 -0.00409 -2.73380
|
|
ion 90
|
|
1 -2.69835 -0.00007 0.00003
|
|
2 -0.00009 -2.69900 -0.00106
|
|
3 0.00012 -0.00371 -2.73397
|
|
ion 91
|
|
1 -2.65185 -0.00018 -0.00004
|
|
2 0.00016 -2.65529 0.00178
|
|
3 0.00017 0.00872 -2.80514
|
|
ion 92
|
|
1 -2.65211 -0.00005 -0.00013
|
|
2 0.00009 -2.65487 0.00164
|
|
3 0.00019 0.00834 -2.80472
|
|
ion 93
|
|
1 -2.69599 0.00007 -0.00014
|
|
2 0.00006 -2.70103 -0.00206
|
|
3 -0.00005 -0.00406 -2.73392
|
|
ion 94
|
|
1 -2.69841 0.00003 0.00006
|
|
2 -0.00001 -2.69904 -0.00112
|
|
3 0.00003 -0.00377 -2.73391
|
|
ion 95
|
|
1 -2.65173 -0.00002 -0.00000
|
|
2 -0.00017 -2.65522 0.00187
|
|
3 0.00008 0.00895 -2.80479
|
|
ion 96
|
|
1 -2.65207 -0.00007 -0.00003
|
|
2 -0.00013 -2.65480 0.00166
|
|
3 0.00008 0.00835 -2.80510
|
|
ion 97
|
|
1 -2.69591 0.00012 0.00000
|
|
2 -0.00011 -2.70111 -0.00208
|
|
3 -0.00009 -0.00414 -2.73392
|
|
ion 98
|
|
1 -2.69832 -0.00004 -0.00005
|
|
2 -0.00001 -2.69898 -0.00101
|
|
3 -0.00006 -0.00399 -2.73387
|
|
ion 99
|
|
1 -2.65168 -0.00011 0.00014
|
|
2 -0.00008 -2.65518 0.00175
|
|
3 0.00005 0.00870 -2.80502
|
|
ion 100
|
|
1 -2.65210 0.00003 0.00005
|
|
2 0.00009 -2.65483 0.00180
|
|
3 0.00002 0.00820 -2.80490
|
|
ion 101
|
|
1 -2.69605 0.00019 -0.00011
|
|
2 0.00001 -2.70106 -0.00202
|
|
3 0.00001 -0.00408 -2.73387
|
|
ion 102
|
|
1 -2.69835 -0.00001 -0.00001
|
|
2 0.00010 -2.69902 -0.00119
|
|
3 -0.00012 -0.00382 -2.73386
|
|
ion 103
|
|
1 -2.65176 -0.00001 0.00003
|
|
2 -0.00009 -2.65513 0.00173
|
|
3 0.00002 0.00897 -2.80500
|
|
ion 104
|
|
1 -2.65207 -0.00009 -0.00001
|
|
2 -0.00001 -2.65483 0.00159
|
|
3 0.00020 0.00840 -2.80505
|
|
ion 105
|
|
1 -2.69591 -0.00009 0.00002
|
|
2 -0.00000 -2.70110 -0.00213
|
|
3 0.00008 -0.00418 -2.73413
|
|
ion 106
|
|
1 -2.69837 0.00002 -0.00008
|
|
2 -0.00005 -2.69900 -0.00107
|
|
3 -0.00000 -0.00393 -2.73398
|
|
ion 107
|
|
1 -2.65180 0.00004 -0.00012
|
|
2 -0.00025 -2.65518 0.00168
|
|
3 -0.00002 0.00888 -2.80475
|
|
ion 108
|
|
1 -2.65208 -0.00002 0.00003
|
|
2 0.00001 -2.65485 0.00173
|
|
3 -0.00020 0.00812 -2.80476
|
|
ion 109
|
|
1 -2.69598 -0.00003 0.00014
|
|
2 0.00003 -2.70120 -0.00196
|
|
3 0.00020 -0.00409 -2.73386
|
|
ion 110
|
|
1 -2.69831 -0.00003 -0.00012
|
|
2 -0.00006 -2.69896 -0.00124
|
|
3 -0.00000 -0.00371 -2.73410
|
|
ion 111
|
|
1 -2.65173 -0.00018 0.00006
|
|
2 -0.00009 -2.65532 0.00178
|
|
3 -0.00013 0.00871 -2.80528
|
|
ion 112
|
|
1 -2.65202 0.00007 -0.00011
|
|
2 0.00010 -2.65488 0.00155
|
|
3 0.00005 0.00825 -2.80490
|
|
ion 113
|
|
1 -2.69585 0.00002 0.00012
|
|
2 0.00002 -2.70114 -0.00207
|
|
3 -0.00013 -0.00414 -2.73415
|
|
ion 114
|
|
1 -2.69844 -0.00008 0.00016
|
|
2 0.00006 -2.69895 -0.00123
|
|
3 -0.00022 -0.00390 -2.73399
|
|
ion 115
|
|
1 -2.65182 -0.00001 -0.00002
|
|
2 -0.00013 -2.65521 0.00178
|
|
3 -0.00002 0.00884 -2.80502
|
|
ion 116
|
|
1 -2.65214 -0.00007 0.00003
|
|
2 -0.00010 -2.65476 0.00160
|
|
3 -0.00010 0.00830 -2.80496
|
|
ion 117
|
|
1 -2.69588 -0.00018 0.00018
|
|
2 0.00015 -2.70107 -0.00206
|
|
3 0.00002 -0.00413 -2.73381
|
|
ion 118
|
|
1 -2.69831 -0.00008 -0.00001
|
|
2 -0.00001 -2.69899 -0.00106
|
|
3 0.00003 -0.00381 -2.73396
|
|
ion 119
|
|
1 -2.65175 -0.00021 0.00002
|
|
2 -0.00012 -2.65524 0.00178
|
|
3 0.00009 0.00889 -2.80495
|
|
ion 120
|
|
1 -2.65199 -0.00001 0.00015
|
|
2 -0.00003 -2.65487 0.00173
|
|
3 0.00023 0.00809 -2.80497
|
|
ion 121
|
|
1 -2.69595 0.00005 -0.00001
|
|
2 0.00004 -2.70109 -0.00190
|
|
3 -0.00014 -0.00420 -2.73365
|
|
ion 122
|
|
1 -2.69837 -0.00014 0.00000
|
|
2 0.00003 -2.69903 -0.00117
|
|
3 -0.00004 -0.00377 -2.73402
|
|
ion 123
|
|
1 -2.65173 -0.00019 -0.00003
|
|
2 0.00002 -2.65525 0.00173
|
|
3 0.00028 0.00877 -2.80499
|
|
ion 124
|
|
1 -2.65218 0.00008 -0.00010
|
|
2 0.00003 -2.65475 0.00158
|
|
3 0.00004 0.00848 -2.80485
|
|
ion 125
|
|
1 -2.69603 0.00006 -0.00002
|
|
2 0.00005 -2.70112 -0.00203
|
|
3 -0.00004 -0.00409 -2.73383
|
|
ion 126
|
|
1 -2.69830 0.00008 0.00004
|
|
2 -0.00013 -2.69897 -0.00112
|
|
3 0.00013 -0.00378 -2.73385
|
|
ion 127
|
|
1 -2.65173 -0.00002 0.00006
|
|
2 -0.00008 -2.65513 0.00174
|
|
3 -0.00001 0.00896 -2.80466
|
|
ion 128
|
|
1 -2.65199 -0.00011 0.00006
|
|
2 -0.00003 -2.65489 0.00179
|
|
3 0.00011 0.00810 -2.80491
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 19090.0504: real time 19130.1404
|
|
4ORBIT: cpu time 0.0000: real time 0.0000
|
|
|
|
total amount of memory used by VASP MPI-rank0 2261005. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93308. kBytes
|
|
fftplans : 113644. kBytes
|
|
grid : 202836. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 1820824. kBytes
|
|
|
|
|
|
|
|
General timing and accounting informations for this job:
|
|
========================================================
|
|
|
|
Total CPU time used (sec): 19148.305
|
|
User time (sec): 18886.228
|
|
System time (sec): 262.078
|
|
Elapsed time (sec): 19188.424
|
|
|
|
Maximum memory used (kb): 11743604.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24536548
|
|
Major page faults: 0
|
|
Voluntary context switches: 371260
|