10564 lines
430 KiBLFS
Plaintext
10564 lines
430 KiBLFS
Plaintext
vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
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executed on LinuxNV date 2024.11.24 04:39:14
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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 0.083 0.250- 71 1.89 67 1.89 83 1.89 65 1.90 5 3.09 21 3.09 17 3.09 49 3.09
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29 3.09 13 3.09 8 3.09 20 3.09 4 3.09 7 3.09 3 3.09 19 3.09
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2 0.125 0.417 0.750- 76 1.89 92 1.89 72 1.89 66 1.90 6 3.09 14 3.09 22 3.09 30 3.09
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18 3.09 50 3.09 11 3.09 27 3.09 7 3.09 12 3.09 28 3.09 8 3.09
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3 0.000 0.000 1.000- 74 1.89 122 1.89 70 1.89 67 1.90 7 3.09 15 3.09 55 3.09 63 3.09
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19 3.09 51 3.09 58 3.09 10 3.09 6 3.09 1 3.09 49 3.09 13 3.09
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4 0.000 0.000 0.500- 65 1.89 113 1.89 77 1.89 68 1.90 8 3.09 56 3.09 16 3.09 64 3.09
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20 3.09 52 3.09 49 3.09 1 3.09 13 3.09 58 3.09 10 3.09 6 3.09
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5 0.000 0.333 0.250- 71 1.89 119 1.89 75 1.89 69 1.90 1 3.09 49 3.09 9 3.09 57 3.09
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53 3.09 21 3.09 56 3.09 8 3.09 12 3.09 7 3.09 55 3.09 11 3.09
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6 0.000 0.167 0.750- 72 1.89 120 1.89 68 1.89 70 1.90 2 3.09 10 3.09 50 3.09 58 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 0.250 1.000- 70 1.89 86 1.89 66 1.89 71 1.90 3 3.09 11 3.09 19 3.09 27 3.09
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23 3.09 55 3.09 22 3.09 6 3.09 2 3.09 1 3.09 5 3.09 21 3.09
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8 0.125 0.250 0.500- 65 1.89 69 1.89 85 1.89 72 1.90 4 3.09 20 3.09 12 3.09 28 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 0.583 0.250- 75 1.89 91 1.89 79 1.89 73 1.90 5 3.09 13 3.09 21 3.09 29 3.09
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25 3.09 57 3.09 12 3.09 28 3.09 16 3.09 27 3.09 11 3.09 15 3.09
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10 0.125 0.917 0.750- 68 1.89 84 1.89 80 1.89 74 1.90 6 3.09 14 3.09 22 3.09 30 3.09
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26 3.09 58 3.09 3 3.09 19 3.09 15 3.09 4 3.09 20 3.09 16 3.09
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11 0.000 0.500 1.000- 66 1.89 114 1.89 78 1.89 75 1.90 7 3.09 15 3.09 55 3.09 63 3.09
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59 3.09 27 3.09 50 3.09 2 3.09 14 3.09 9 3.09 57 3.09 5 3.09
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12 0.000 0.500 0.500- 73 1.89 121 1.89 69 1.89 76 1.90 8 3.09 16 3.09 56 3.09 64 3.09
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60 3.09 28 3.09 9 3.09 57 3.09 5 3.09 2 3.09 50 3.09 14 3.09
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13 0.000 0.833 0.250- 79 1.89 127 1.89 67 1.89 77 1.90 9 3.09 57 3.09 29 3.09 61 3.09
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1 3.09 49 3.09 16 3.09 64 3.09 4 3.09 63 3.09 15 3.09 3 3.09
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14 0.000 0.667 0.750- 80 1.89 128 1.89 76 1.89 78 1.90 2 3.09 10 3.09 50 3.09 58 3.09
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30 3.09 62 3.09 15 3.09 63 3.09 11 3.09 16 3.09 64 3.09 12 3.09
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15 0.125 0.750 1.000- 78 1.89 94 1.89 74 1.89 79 1.90 3 3.09 11 3.09 19 3.09 27 3.09
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31 3.09 63 3.09 14 3.09 30 3.09 10 3.09 29 3.09 13 3.09 9 3.09
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16 0.125 0.750 0.500- 77 1.89 93 1.89 73 1.89 80 1.90 12 3.09 28 3.09 20 3.09 4 3.09
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32 3.09 64 3.09 13 3.09 29 3.09 9 3.09 14 3.09 30 3.09 10 3.09
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17 0.375 0.083 0.250- 87 1.89 83 1.89 99 1.89 81 1.90 21 3.09 37 3.09 33 3.09 1 3.09
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29 3.09 45 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 1.89 108 1.89 88 1.89 82 1.90 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 0.000 1.000- 74 1.89 90 1.89 86 1.89 83 1.90 7 3.09 15 3.09 23 3.09 31 3.09
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3 3.09 35 3.09 10 3.09 26 3.09 22 3.09 17 3.09 1 3.09 29 3.09
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20 0.250 0.000 0.500- 65 1.89 81 1.89 93 1.89 84 1.90 8 3.09 24 3.09 16 3.09 32 3.09
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4 3.09 36 3.09 17 3.09 1 3.09 29 3.09 26 3.09 10 3.09 22 3.09
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21 0.250 0.333 0.250- 71 1.89 87 1.89 91 1.89 85 1.90 1 3.09 17 3.09 9 3.09 25 3.09
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5 3.09 37 3.09 8 3.09 24 3.09 28 3.09 7 3.09 23 3.09 27 3.09
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22 0.250 0.167 0.750- 72 1.89 88 1.89 84 1.89 86 1.90 2 3.09 10 3.09 18 3.09 26 3.09
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6 3.09 38 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 0.250 1.000- 86 1.89 102 1.89 82 1.89 87 1.90 19 3.09 27 3.09 35 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 0.250 0.500- 81 1.89 85 1.89 101 1.89 88 1.90 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 0.583 0.250- 91 1.89 107 1.89 95 1.89 89 1.90 21 3.09 29 3.09 37 3.09 45 3.09
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41 3.09 9 3.09 44 3.09 28 3.09 32 3.09 27 3.09 43 3.09 31 3.09
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26 0.375 0.917 0.750- 84 1.89 100 1.89 96 1.89 90 1.90 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 0.500 1.000- 66 1.89 82 1.89 94 1.89 91 1.90 7 3.09 15 3.09 23 3.09 31 3.09
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11 3.09 43 3.09 18 3.09 2 3.09 30 3.09 25 3.09 9 3.09 21 3.09
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28 0.250 0.500 0.500- 73 1.89 89 1.89 85 1.89 92 1.90 8 3.09 16 3.09 24 3.09 32 3.09
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12 3.09 44 3.09 9 3.09 25 3.09 21 3.09 18 3.09 2 3.09 30 3.09
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29 0.250 0.833 0.250- 79 1.89 95 1.89 83 1.89 93 1.90 9 3.09 25 3.09 13 3.09 45 3.09
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1 3.09 17 3.09 32 3.09 16 3.09 20 3.09 15 3.09 31 3.09 19 3.09
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30 0.250 0.667 0.750- 80 1.89 96 1.89 92 1.89 94 1.90 2 3.09 10 3.09 18 3.09 26 3.09
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14 3.09 46 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 0.750 1.000- 94 1.89 110 1.89 90 1.89 95 1.90 19 3.09 27 3.09 35 3.09 43 3.09
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15 3.09 47 3.09 46 3.09 30 3.09 26 3.09 29 3.09 45 3.09 25 3.09
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32 0.375 0.750 0.500- 93 1.89 109 1.89 89 1.89 96 1.90 28 3.09 44 3.09 36 3.09 20 3.09
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16 3.09 48 3.09 45 3.09 29 3.09 25 3.09 46 3.09 30 3.09 26 3.09
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33 0.625 0.083 0.250- 103 1.89 99 1.89 115 1.89 97 1.90 37 3.09 53 3.09 49 3.09 17 3.09
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45 3.09 61 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 1.89 124 1.89 104 1.89 98 1.90 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 0.000 1.000- 90 1.89 106 1.89 102 1.89 99 1.90 23 3.09 31 3.09 39 3.09 47 3.09
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19 3.09 51 3.09 26 3.09 42 3.09 38 3.09 33 3.09 17 3.09 45 3.09
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36 0.500 0.000 0.500- 81 1.89 97 1.89 109 1.89 100 1.90 24 3.09 40 3.09 32 3.09 48 3.09
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20 3.09 52 3.09 33 3.09 17 3.09 45 3.09 42 3.09 26 3.09 38 3.09
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37 0.500 0.333 0.250- 87 1.89 103 1.89 107 1.89 101 1.90 17 3.09 33 3.09 25 3.09 41 3.09
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21 3.09 53 3.09 24 3.09 40 3.09 44 3.09 23 3.09 39 3.09 43 3.09
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38 0.500 0.167 0.750- 88 1.89 104 1.89 100 1.89 102 1.90 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 0.250 1.000- 102 1.89 118 1.89 98 1.89 103 1.90 35 3.09 43 3.09 51 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 0.250 0.500- 97 1.89 101 1.89 117 1.89 104 1.90 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 0.583 0.250- 107 1.89 123 1.89 111 1.89 105 1.90 37 3.09 45 3.09 53 3.09 61 3.09
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57 3.09 25 3.09 60 3.09 44 3.09 48 3.09 43 3.09 59 3.09 47 3.09
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42 0.625 0.917 0.750- 100 1.89 116 1.89 112 1.89 106 1.90 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 0.500 1.000- 82 1.89 98 1.89 110 1.89 107 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 41 3.09 25 3.09 37 3.09
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44 0.500 0.500 0.500- 89 1.89 105 1.89 101 1.89 108 1.90 24 3.09 32 3.09 40 3.09 48 3.09
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28 3.09 60 3.09 25 3.09 41 3.09 37 3.09 34 3.09 18 3.09 46 3.09
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45 0.500 0.833 0.250- 95 1.89 111 1.89 99 1.89 109 1.90 25 3.09 41 3.09 29 3.09 61 3.09
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17 3.09 33 3.09 48 3.09 32 3.09 36 3.09 31 3.09 47 3.09 35 3.09
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46 0.500 0.667 0.750- 96 1.89 112 1.89 108 1.89 110 1.90 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 0.750 1.000- 110 1.89 126 1.89 106 1.89 111 1.90 35 3.09 43 3.09 51 3.09 59 3.09
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31 3.09 63 3.09 62 3.09 46 3.09 42 3.09 45 3.09 61 3.09 41 3.09
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48 0.625 0.750 0.500- 109 1.89 125 1.89 105 1.89 112 1.90 44 3.09 60 3.09 52 3.09 36 3.09
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32 3.09 64 3.09 61 3.09 45 3.09 41 3.09 62 3.09 46 3.09 42 3.09
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49 0.875 0.083 0.250- 119 1.89 115 1.89 67 1.89 113 1.90 5 3.09 53 3.09 33 3.09 1 3.09
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13 3.09 61 3.09 56 3.09 52 3.09 4 3.09 55 3.09 51 3.09 3 3.09
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50 0.875 0.417 0.750- 76 1.89 124 1.89 120 1.89 114 1.90 6 3.09 14 3.09 54 3.09 62 3.09
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2 3.09 34 3.09 59 3.09 11 3.09 55 3.09 60 3.09 12 3.09 56 3.09
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51 0.750 0.000 1.000- 106 1.89 122 1.89 118 1.89 115 1.90 39 3.09 47 3.09 55 3.09 63 3.09
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3 3.09 35 3.09 58 3.09 42 3.09 54 3.09 33 3.09 49 3.09 61 3.09
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52 0.750 0.000 0.500- 97 1.89 113 1.89 125 1.89 116 1.90 40 3.09 56 3.09 48 3.09 64 3.09
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4 3.09 36 3.09 33 3.09 49 3.09 61 3.09 42 3.09 58 3.09 54 3.09
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53 0.750 0.333 0.250- 103 1.89 119 1.89 123 1.89 117 1.90 33 3.09 49 3.09 41 3.09 57 3.09
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37 3.09 5 3.09 56 3.09 40 3.09 60 3.09 55 3.09 39 3.09 59 3.09
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54 0.750 0.167 0.750- 104 1.89 120 1.89 116 1.89 118 1.90 34 3.09 42 3.09 50 3.09 58 3.09
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38 3.09 6 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 0.250 1.000- 70 1.89 118 1.89 114 1.89 119 1.90 3 3.09 11 3.09 51 3.09 59 3.09
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7 3.09 39 3.09 54 3.09 6 3.09 50 3.09 49 3.09 5 3.09 53 3.09
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56 0.875 0.250 0.500- 113 1.89 69 1.89 117 1.89 120 1.90 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 53 3.09 5 3.09 54 3.09 6 3.09 50 3.09
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57 0.875 0.583 0.250- 75 1.89 123 1.89 127 1.89 121 1.90 5 3.09 13 3.09 53 3.09 61 3.09
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9 3.09 41 3.09 60 3.09 12 3.09 64 3.09 59 3.09 11 3.09 63 3.09
|
|
58 0.875 0.917 0.750- 68 1.89 116 1.89 128 1.89 122 1.90 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 52 3.09 4 3.09 64 3.09
|
|
59 0.750 0.500 1.000- 98 1.89 114 1.89 126 1.89 123 1.90 39 3.09 47 3.09 55 3.09 63 3.09
|
|
43 3.09 11 3.09 34 3.09 50 3.09 62 3.09 41 3.09 57 3.09 53 3.09
|
|
60 0.750 0.500 0.500- 105 1.89 121 1.89 117 1.89 124 1.90 40 3.09 48 3.09 56 3.09 64 3.09
|
|
44 3.09 12 3.09 57 3.09 41 3.09 53 3.09 34 3.09 50 3.09 62 3.09
|
|
61 0.750 0.833 0.250- 111 1.89 127 1.89 115 1.89 125 1.90 41 3.09 57 3.09 45 3.09 13 3.09
|
|
49 3.09 33 3.09 48 3.09 64 3.09 52 3.09 63 3.09 47 3.09 51 3.09
|
|
62 0.750 0.667 0.750- 112 1.89 128 1.89 124 1.89 126 1.90 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 0.750 1.000- 78 1.89 126 1.89 122 1.89 127 1.90 3 3.09 11 3.09 51 3.09 59 3.09
|
|
15 3.09 47 3.09 14 3.09 62 3.09 58 3.09 61 3.09 13 3.09 57 3.09
|
|
64 0.875 0.750 0.500- 77 1.89 125 1.89 121 1.89 128 1.90 12 3.09 60 3.09 52 3.09 4 3.09
|
|
16 3.09 48 3.09 13 3.09 61 3.09 57 3.09 14 3.09 62 3.09 58 3.09
|
|
65 0.125 0.083 0.438- 8 1.89 4 1.89 20 1.89 1 1.90
|
|
66 0.125 0.417 0.938- 11 1.89 27 1.89 7 1.89 2 1.90
|
|
67 0.000 0.000 0.187- 1 1.89 49 1.89 13 1.89 3 1.90
|
|
68 0.000 0.000 0.687- 10 1.89 58 1.89 6 1.89 4 1.90
|
|
69 0.000 0.333 0.438- 8 1.89 56 1.89 12 1.89 5 1.90
|
|
70 0.000 0.167 0.938- 7 1.89 55 1.89 3 1.89 6 1.90
|
|
71 0.125 0.250 0.187- 1 1.89 5 1.89 21 1.89 7 1.90
|
|
72 0.125 0.250 0.687- 6 1.89 22 1.89 2 1.89 8 1.90
|
|
73 0.125 0.583 0.438- 12 1.89 28 1.89 16 1.89 9 1.90
|
|
74 0.125 0.917 0.938- 3 1.89 19 1.89 15 1.89 10 1.90
|
|
75 0.000 0.500 0.187- 9 1.89 57 1.89 5 1.89 11 1.90
|
|
76 0.000 0.500 0.687- 2 1.89 50 1.89 14 1.89 12 1.90
|
|
77 0.000 0.833 0.438- 16 1.89 64 1.89 4 1.89 13 1.90
|
|
78 0.000 0.667 0.938- 15 1.89 63 1.89 11 1.89 14 1.90
|
|
79 0.125 0.750 0.187- 13 1.89 29 1.89 9 1.89 15 1.90
|
|
80 0.125 0.750 0.687- 14 1.89 30 1.89 10 1.89 16 1.90
|
|
81 0.375 0.083 0.438- 24 1.89 20 1.89 36 1.89 17 1.90
|
|
82 0.375 0.417 0.938- 27 1.89 43 1.89 23 1.89 18 1.90
|
|
83 0.250 0.000 0.187- 1 1.89 17 1.89 29 1.89 19 1.90
|
|
84 0.250 0.000 0.687- 10 1.89 26 1.89 22 1.89 20 1.90
|
|
85 0.250 0.333 0.438- 8 1.89 24 1.89 28 1.89 21 1.90
|
|
86 0.250 0.167 0.938- 7 1.89 23 1.89 19 1.89 22 1.90
|
|
87 0.375 0.250 0.187- 17 1.89 21 1.89 37 1.89 23 1.90
|
|
88 0.375 0.250 0.687- 22 1.89 38 1.89 18 1.89 24 1.90
|
|
89 0.375 0.583 0.438- 28 1.89 44 1.89 32 1.89 25 1.90
|
|
90 0.375 0.917 0.938- 19 1.89 35 1.89 31 1.89 26 1.90
|
|
91 0.250 0.500 0.187- 9 1.89 25 1.89 21 1.89 27 1.90
|
|
92 0.250 0.500 0.687- 2 1.89 18 1.89 30 1.89 28 1.90
|
|
93 0.250 0.833 0.438- 16 1.89 32 1.89 20 1.89 29 1.90
|
|
94 0.250 0.667 0.938- 15 1.89 31 1.89 27 1.89 30 1.90
|
|
95 0.375 0.750 0.187- 29 1.89 45 1.89 25 1.89 31 1.90
|
|
96 0.375 0.750 0.687- 30 1.89 46 1.89 26 1.89 32 1.90
|
|
97 0.625 0.083 0.438- 40 1.89 36 1.89 52 1.89 33 1.90
|
|
98 0.625 0.417 0.938- 43 1.89 59 1.89 39 1.89 34 1.90
|
|
99 0.500 0.000 0.187- 17 1.89 33 1.89 45 1.89 35 1.90
|
|
100 0.500 0.000 0.687- 26 1.89 42 1.89 38 1.89 36 1.90
|
|
101 0.500 0.333 0.438- 24 1.89 40 1.89 44 1.89 37 1.90
|
|
102 0.500 0.167 0.938- 23 1.89 39 1.89 35 1.89 38 1.90
|
|
103 0.625 0.250 0.187- 33 1.89 37 1.89 53 1.89 39 1.90
|
|
104 0.625 0.250 0.687- 38 1.89 54 1.89 34 1.89 40 1.90
|
|
105 0.625 0.583 0.438- 44 1.89 60 1.89 48 1.89 41 1.90
|
|
106 0.625 0.917 0.938- 35 1.89 51 1.89 47 1.89 42 1.90
|
|
107 0.500 0.500 0.187- 25 1.89 41 1.89 37 1.89 43 1.90
|
|
108 0.500 0.500 0.687- 18 1.89 34 1.89 46 1.89 44 1.90
|
|
109 0.500 0.833 0.438- 32 1.89 48 1.89 36 1.89 45 1.90
|
|
110 0.500 0.667 0.938- 31 1.89 47 1.89 43 1.89 46 1.90
|
|
111 0.625 0.750 0.187- 45 1.89 61 1.89 41 1.89 47 1.90
|
|
112 0.625 0.750 0.687- 46 1.89 62 1.89 42 1.89 48 1.90
|
|
113 0.875 0.083 0.438- 56 1.89 52 1.89 4 1.89 49 1.90
|
|
114 0.875 0.417 0.938- 11 1.89 59 1.89 55 1.89 50 1.90
|
|
115 0.750 0.000 0.187- 33 1.89 49 1.89 61 1.89 51 1.90
|
|
116 0.750 0.000 0.687- 42 1.89 58 1.89 54 1.89 52 1.90
|
|
117 0.750 0.333 0.438- 40 1.89 56 1.89 60 1.89 53 1.90
|
|
118 0.750 0.167 0.938- 39 1.89 55 1.89 51 1.89 54 1.90
|
|
119 0.875 0.250 0.187- 49 1.89 5 1.89 53 1.89 55 1.90
|
|
120 0.875 0.250 0.687- 6 1.89 54 1.89 50 1.89 56 1.90
|
|
121 0.875 0.583 0.438- 12 1.89 60 1.89 64 1.89 57 1.90
|
|
122 0.875 0.917 0.938- 3 1.89 51 1.89 63 1.89 58 1.90
|
|
123 0.750 0.500 0.187- 41 1.89 57 1.89 53 1.89 59 1.90
|
|
124 0.750 0.500 0.687- 34 1.89 50 1.89 62 1.89 60 1.90
|
|
125 0.750 0.833 0.438- 48 1.89 64 1.89 52 1.89 61 1.90
|
|
126 0.750 0.667 0.938- 47 1.89 63 1.89 59 1.89 62 1.90
|
|
127 0.875 0.750 0.187- 13 1.89 61 1.89 57 1.89 63 1.90
|
|
128 0.875 0.750 0.687- 14 1.89 62 1.89 58 1.89 64 1.90
|
|
|
|
|
|
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 0.083333500 0.249905000
|
|
0.125000000 0.416667000 0.749905000
|
|
0.000000000 0.000000000 0.999848000
|
|
0.000000000 0.000000130 0.499848000
|
|
0.000000000 0.333333000 0.249905000
|
|
0.000000000 0.166667000 0.749905000
|
|
0.125000000 0.250000000 0.999848000
|
|
0.125000000 0.250000000 0.499848000
|
|
0.125000000 0.583333000 0.249905000
|
|
0.125000000 0.916667000 0.749905000
|
|
0.000000000 0.500000000 0.999848000
|
|
0.000000000 0.500000000 0.499848000
|
|
0.000000000 0.833333000 0.249905000
|
|
0.000000000 0.666667000 0.749905000
|
|
0.125000000 0.750000000 0.999848000
|
|
0.125000000 0.750000000 0.499848000
|
|
0.375000000 0.083333500 0.249905000
|
|
0.375000000 0.416667000 0.749905000
|
|
0.250000000 0.000000000 0.999848000
|
|
0.250000000 0.000000130 0.499848000
|
|
0.250000000 0.333333000 0.249905000
|
|
0.250000000 0.166667000 0.749905000
|
|
0.375000000 0.250000000 0.999848000
|
|
0.375000000 0.250000000 0.499848000
|
|
0.375000000 0.583333000 0.249905000
|
|
0.375000000 0.916667000 0.749905000
|
|
0.250000000 0.500000000 0.999848000
|
|
0.250000000 0.500000000 0.499848000
|
|
0.250000000 0.833333000 0.249905000
|
|
0.250000000 0.666667000 0.749905000
|
|
0.375000000 0.750000000 0.999848000
|
|
0.375000000 0.750000000 0.499848000
|
|
0.625000000 0.083333500 0.249905000
|
|
0.625000000 0.416667000 0.749905000
|
|
0.500000000 0.000000000 0.999848000
|
|
0.500000000 0.000000130 0.499848000
|
|
0.500000000 0.333333000 0.249905000
|
|
0.500000000 0.166667000 0.749905000
|
|
0.625000000 0.250000000 0.999848000
|
|
0.625000000 0.250000000 0.499848000
|
|
0.625000000 0.583333000 0.249905000
|
|
0.625000000 0.916667000 0.749905000
|
|
0.500000000 0.500000000 0.999848000
|
|
0.500000000 0.500000000 0.499848000
|
|
0.500000000 0.833333000 0.249905000
|
|
0.500000000 0.666667000 0.749905000
|
|
0.625000000 0.750000000 0.999848000
|
|
0.625000000 0.750000000 0.499848000
|
|
0.875000000 0.083333500 0.249905000
|
|
0.875000000 0.416667000 0.749905000
|
|
0.750000000 0.000000000 0.999848000
|
|
0.750000000 0.000000130 0.499848000
|
|
0.750000000 0.333333000 0.249905000
|
|
0.750000000 0.166667000 0.749905000
|
|
0.875000000 0.250000000 0.999848000
|
|
0.875000000 0.250000000 0.499848000
|
|
0.875000000 0.583333000 0.249905000
|
|
0.875000000 0.916667000 0.749905000
|
|
0.750000000 0.500000000 0.999848000
|
|
0.750000000 0.500000000 0.499848000
|
|
0.750000000 0.833333000 0.249905000
|
|
0.750000000 0.666667000 0.749905000
|
|
0.875000000 0.750000000 0.999848000
|
|
0.875000000 0.750000000 0.499848000
|
|
0.125000000 0.083333500 0.437941000
|
|
0.125000000 0.416667000 0.937941000
|
|
0.000000000 0.000000000 0.187296000
|
|
0.000000000 0.000000006 0.687296000
|
|
0.000000000 0.333333000 0.437941000
|
|
0.000000000 0.166667000 0.937941000
|
|
0.125000000 0.250000000 0.187296000
|
|
0.125000000 0.250000000 0.687296000
|
|
0.125000000 0.583333000 0.437941000
|
|
0.125000000 0.916667000 0.937941000
|
|
0.000000000 0.500000000 0.187296000
|
|
0.000000000 0.500000000 0.687296000
|
|
0.000000000 0.833333000 0.437941000
|
|
0.000000000 0.666667000 0.937941000
|
|
0.125000000 0.750000000 0.187296000
|
|
0.125000000 0.750000000 0.687296000
|
|
0.375000000 0.083333500 0.437941000
|
|
0.375000000 0.416667000 0.937941000
|
|
0.250000000 0.000000000 0.187296000
|
|
0.250000000 0.000000006 0.687296000
|
|
0.250000000 0.333333000 0.437941000
|
|
0.250000000 0.166667000 0.937941000
|
|
0.375000000 0.250000000 0.187296000
|
|
0.375000000 0.250000000 0.687296000
|
|
0.375000000 0.583333000 0.437941000
|
|
0.375000000 0.916667000 0.937941000
|
|
0.250000000 0.500000000 0.187296000
|
|
0.250000000 0.500000000 0.687296000
|
|
0.250000000 0.833333000 0.437941000
|
|
0.250000000 0.666667000 0.937941000
|
|
0.375000000 0.750000000 0.187296000
|
|
0.375000000 0.750000000 0.687296000
|
|
0.625000000 0.083333500 0.437941000
|
|
0.625000000 0.416667000 0.937941000
|
|
0.500000000 0.000000000 0.187296000
|
|
0.500000000 0.000000006 0.687296000
|
|
0.500000000 0.333333000 0.437941000
|
|
0.500000000 0.166667000 0.937941000
|
|
0.625000000 0.250000000 0.187296000
|
|
0.625000000 0.250000000 0.687296000
|
|
0.625000000 0.583333000 0.437941000
|
|
0.625000000 0.916667000 0.937941000
|
|
0.500000000 0.500000000 0.187296000
|
|
0.500000000 0.500000000 0.687296000
|
|
0.500000000 0.833333000 0.437941000
|
|
0.500000000 0.666667000 0.937941000
|
|
0.625000000 0.750000000 0.187296000
|
|
0.625000000 0.750000000 0.687296000
|
|
0.875000000 0.083333500 0.437941000
|
|
0.875000000 0.416667000 0.937941000
|
|
0.750000000 0.000000000 0.187296000
|
|
0.750000000 0.000000006 0.687296000
|
|
0.750000000 0.333333000 0.437941000
|
|
0.750000000 0.166667000 0.937941000
|
|
0.875000000 0.250000000 0.187296000
|
|
0.875000000 0.250000000 0.687296000
|
|
0.875000000 0.583333000 0.437941000
|
|
0.875000000 0.916667000 0.937941000
|
|
0.750000000 0.500000000 0.187296000
|
|
0.750000000 0.500000000 0.687296000
|
|
0.750000000 0.833333000 0.437941000
|
|
0.750000000 0.666667000 0.937941000
|
|
0.875000000 0.750000000 0.187296000
|
|
0.875000000 0.750000000 0.687296000
|
|
|
|
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 0.08333350 0.24990500
|
|
0.12500000 0.41666700 0.74990500
|
|
0.00000000 0.00000000 0.99984800
|
|
0.00000000 0.00000013 0.49984800
|
|
0.00000000 0.33333300 0.24990500
|
|
0.00000000 0.16666700 0.74990500
|
|
0.12500000 0.25000000 0.99984800
|
|
0.12500000 0.25000000 0.49984800
|
|
0.12500000 0.58333300 0.24990500
|
|
0.12500000 0.91666700 0.74990500
|
|
0.00000000 0.50000000 0.99984800
|
|
0.00000000 0.50000000 0.49984800
|
|
0.00000000 0.83333300 0.24990500
|
|
0.00000000 0.66666700 0.74990500
|
|
0.12500000 0.75000000 0.99984800
|
|
0.12500000 0.75000000 0.49984800
|
|
0.37500000 0.08333350 0.24990500
|
|
0.37500000 0.41666700 0.74990500
|
|
0.25000000 0.00000000 0.99984800
|
|
0.25000000 0.00000013 0.49984800
|
|
0.25000000 0.33333300 0.24990500
|
|
0.25000000 0.16666700 0.74990500
|
|
0.37500000 0.25000000 0.99984800
|
|
0.37500000 0.25000000 0.49984800
|
|
0.37500000 0.58333300 0.24990500
|
|
0.37500000 0.91666700 0.74990500
|
|
0.25000000 0.50000000 0.99984800
|
|
0.25000000 0.50000000 0.49984800
|
|
0.25000000 0.83333300 0.24990500
|
|
0.25000000 0.66666700 0.74990500
|
|
0.37500000 0.75000000 0.99984800
|
|
0.37500000 0.75000000 0.49984800
|
|
0.62500000 0.08333350 0.24990500
|
|
0.62500000 0.41666700 0.74990500
|
|
0.50000000 0.00000000 0.99984800
|
|
0.50000000 0.00000013 0.49984800
|
|
0.50000000 0.33333300 0.24990500
|
|
0.50000000 0.16666700 0.74990500
|
|
0.62500000 0.25000000 0.99984800
|
|
0.62500000 0.25000000 0.49984800
|
|
0.62500000 0.58333300 0.24990500
|
|
0.62500000 0.91666700 0.74990500
|
|
0.50000000 0.50000000 0.99984800
|
|
0.50000000 0.50000000 0.49984800
|
|
0.50000000 0.83333300 0.24990500
|
|
0.50000000 0.66666700 0.74990500
|
|
0.62500000 0.75000000 0.99984800
|
|
0.62500000 0.75000000 0.49984800
|
|
0.87500000 0.08333350 0.24990500
|
|
0.87500000 0.41666700 0.74990500
|
|
0.75000000 0.00000000 0.99984800
|
|
0.75000000 0.00000013 0.49984800
|
|
0.75000000 0.33333300 0.24990500
|
|
0.75000000 0.16666700 0.74990500
|
|
0.87500000 0.25000000 0.99984800
|
|
0.87500000 0.25000000 0.49984800
|
|
0.87500000 0.58333300 0.24990500
|
|
0.87500000 0.91666700 0.74990500
|
|
0.75000000 0.50000000 0.99984800
|
|
0.75000000 0.50000000 0.49984800
|
|
0.75000000 0.83333300 0.24990500
|
|
0.75000000 0.66666700 0.74990500
|
|
0.87500000 0.75000000 0.99984800
|
|
0.87500000 0.75000000 0.49984800
|
|
0.12500000 0.08333350 0.43794100
|
|
0.12500000 0.41666700 0.93794100
|
|
0.00000000 0.00000000 0.18729600
|
|
0.00000000 0.00000001 0.68729600
|
|
0.00000000 0.33333300 0.43794100
|
|
0.00000000 0.16666700 0.93794100
|
|
0.12500000 0.25000000 0.18729600
|
|
0.12500000 0.25000000 0.68729600
|
|
0.12500000 0.58333300 0.43794100
|
|
0.12500000 0.91666700 0.93794100
|
|
0.00000000 0.50000000 0.18729600
|
|
0.00000000 0.50000000 0.68729600
|
|
0.00000000 0.83333300 0.43794100
|
|
0.00000000 0.66666700 0.93794100
|
|
0.12500000 0.75000000 0.18729600
|
|
0.12500000 0.75000000 0.68729600
|
|
0.37500000 0.08333350 0.43794100
|
|
0.37500000 0.41666700 0.93794100
|
|
0.25000000 0.00000000 0.18729600
|
|
0.25000000 0.00000001 0.68729600
|
|
0.25000000 0.33333300 0.43794100
|
|
0.25000000 0.16666700 0.93794100
|
|
0.37500000 0.25000000 0.18729600
|
|
0.37500000 0.25000000 0.68729600
|
|
0.37500000 0.58333300 0.43794100
|
|
0.37500000 0.91666700 0.93794100
|
|
0.25000000 0.50000000 0.18729600
|
|
0.25000000 0.50000000 0.68729600
|
|
0.25000000 0.83333300 0.43794100
|
|
0.25000000 0.66666700 0.93794100
|
|
0.37500000 0.75000000 0.18729600
|
|
0.37500000 0.75000000 0.68729600
|
|
0.62500000 0.08333350 0.43794100
|
|
0.62500000 0.41666700 0.93794100
|
|
0.50000000 0.00000000 0.18729600
|
|
0.50000000 0.00000001 0.68729600
|
|
0.50000000 0.33333300 0.43794100
|
|
0.50000000 0.16666700 0.93794100
|
|
0.62500000 0.25000000 0.18729600
|
|
0.62500000 0.25000000 0.68729600
|
|
0.62500000 0.58333300 0.43794100
|
|
0.62500000 0.91666700 0.93794100
|
|
0.50000000 0.50000000 0.18729600
|
|
0.50000000 0.50000000 0.68729600
|
|
0.50000000 0.83333300 0.43794100
|
|
0.50000000 0.66666700 0.93794100
|
|
0.62500000 0.75000000 0.18729600
|
|
0.62500000 0.75000000 0.68729600
|
|
0.87500000 0.08333350 0.43794100
|
|
0.87500000 0.41666700 0.93794100
|
|
0.75000000 0.00000000 0.18729600
|
|
0.75000000 0.00000001 0.68729600
|
|
0.75000000 0.33333300 0.43794100
|
|
0.75000000 0.16666700 0.93794100
|
|
0.87500000 0.25000000 0.18729600
|
|
0.87500000 0.25000000 0.68729600
|
|
0.87500000 0.58333300 0.43794100
|
|
0.87500000 0.91666700 0.93794100
|
|
0.75000000 0.50000000 0.18729600
|
|
0.75000000 0.50000000 0.68729600
|
|
0.75000000 0.83333300 0.43794100
|
|
0.75000000 0.66666700 0.93794100
|
|
0.87500000 0.75000000 0.18729600
|
|
0.87500000 0.75000000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.54402500 0.89144345 2.52648957
|
|
1.54402500 4.45721190 7.58138957
|
|
0.00000000 0.00000000 10.10826331
|
|
0.00000000 0.00000139 5.05336331
|
|
0.00000000 3.56576310 2.52648957
|
|
0.00000000 1.78288690 7.58138957
|
|
1.54402500 2.67432500 10.10826331
|
|
1.54402500 2.67432500 5.05336331
|
|
1.54402500 6.24008810 2.52648957
|
|
1.54402500 9.80586190 7.58138957
|
|
0.00000000 5.34865000 10.10826331
|
|
0.00000000 5.34865000 5.05336331
|
|
0.00000000 8.91441310 2.52648957
|
|
0.00000000 7.13153690 7.58138957
|
|
1.54402500 8.02297500 10.10826331
|
|
1.54402500 8.02297500 5.05336331
|
|
4.63207500 0.89144345 2.52648957
|
|
4.63207500 4.45721190 7.58138957
|
|
3.08805000 0.00000000 10.10826331
|
|
3.08805000 0.00000139 5.05336331
|
|
3.08805000 3.56576310 2.52648957
|
|
3.08805000 1.78288690 7.58138957
|
|
4.63207500 2.67432500 10.10826331
|
|
4.63207500 2.67432500 5.05336331
|
|
4.63207500 6.24008810 2.52648957
|
|
4.63207500 9.80586190 7.58138957
|
|
3.08805000 5.34865000 10.10826331
|
|
3.08805000 5.34865000 5.05336331
|
|
3.08805000 8.91441310 2.52648957
|
|
3.08805000 7.13153690 7.58138957
|
|
4.63207500 8.02297500 10.10826331
|
|
4.63207500 8.02297500 5.05336331
|
|
7.72012500 0.89144345 2.52648957
|
|
7.72012500 4.45721190 7.58138957
|
|
6.17610000 0.00000000 10.10826331
|
|
6.17610000 0.00000139 5.05336331
|
|
6.17610000 3.56576310 2.52648957
|
|
6.17610000 1.78288690 7.58138957
|
|
7.72012500 2.67432500 10.10826331
|
|
7.72012500 2.67432500 5.05336331
|
|
7.72012500 6.24008810 2.52648957
|
|
7.72012500 9.80586190 7.58138957
|
|
6.17610000 5.34865000 10.10826331
|
|
6.17610000 5.34865000 5.05336331
|
|
6.17610000 8.91441310 2.52648957
|
|
6.17610000 7.13153690 7.58138957
|
|
7.72012500 8.02297500 10.10826331
|
|
7.72012500 8.02297500 5.05336331
|
|
10.80817500 0.89144345 2.52648957
|
|
10.80817500 4.45721190 7.58138957
|
|
9.26415000 0.00000000 10.10826331
|
|
9.26415000 0.00000139 5.05336331
|
|
9.26415000 3.56576310 2.52648957
|
|
9.26415000 1.78288690 7.58138957
|
|
10.80817500 2.67432500 10.10826331
|
|
10.80817500 2.67432500 5.05336331
|
|
10.80817500 6.24008810 2.52648957
|
|
10.80817500 9.80586190 7.58138957
|
|
9.26415000 5.34865000 10.10826331
|
|
9.26415000 5.34865000 5.05336331
|
|
9.26415000 8.91441310 2.52648957
|
|
9.26415000 7.13153690 7.58138957
|
|
10.80817500 8.02297500 10.10826331
|
|
10.80817500 8.02297500 5.05336331
|
|
1.54402500 0.89144345 4.42749592
|
|
1.54402500 4.45721190 9.48239592
|
|
0.00000000 0.00000000 1.89352510
|
|
0.00000000 0.00000007 6.94842510
|
|
0.00000000 3.56576310 4.42749592
|
|
0.00000000 1.78288690 9.48239592
|
|
1.54402500 2.67432500 1.89352510
|
|
1.54402500 2.67432500 6.94842510
|
|
1.54402500 6.24008810 4.42749592
|
|
1.54402500 9.80586190 9.48239592
|
|
0.00000000 5.34865000 1.89352510
|
|
0.00000000 5.34865000 6.94842510
|
|
0.00000000 8.91441310 4.42749592
|
|
0.00000000 7.13153690 9.48239592
|
|
1.54402500 8.02297500 1.89352510
|
|
1.54402500 8.02297500 6.94842510
|
|
4.63207500 0.89144345 4.42749592
|
|
4.63207500 4.45721190 9.48239592
|
|
3.08805000 0.00000000 1.89352510
|
|
3.08805000 0.00000007 6.94842510
|
|
3.08805000 3.56576310 4.42749592
|
|
3.08805000 1.78288690 9.48239592
|
|
4.63207500 2.67432500 1.89352510
|
|
4.63207500 2.67432500 6.94842510
|
|
4.63207500 6.24008810 4.42749592
|
|
4.63207500 9.80586190 9.48239592
|
|
3.08805000 5.34865000 1.89352510
|
|
3.08805000 5.34865000 6.94842510
|
|
3.08805000 8.91441310 4.42749592
|
|
3.08805000 7.13153690 9.48239592
|
|
4.63207500 8.02297500 1.89352510
|
|
4.63207500 8.02297500 6.94842510
|
|
7.72012500 0.89144345 4.42749592
|
|
7.72012500 4.45721190 9.48239592
|
|
6.17610000 0.00000000 1.89352510
|
|
6.17610000 0.00000007 6.94842510
|
|
6.17610000 3.56576310 4.42749592
|
|
6.17610000 1.78288690 9.48239592
|
|
7.72012500 2.67432500 1.89352510
|
|
7.72012500 2.67432500 6.94842510
|
|
7.72012500 6.24008810 4.42749592
|
|
7.72012500 9.80586190 9.48239592
|
|
6.17610000 5.34865000 1.89352510
|
|
6.17610000 5.34865000 6.94842510
|
|
6.17610000 8.91441310 4.42749592
|
|
6.17610000 7.13153690 9.48239592
|
|
7.72012500 8.02297500 1.89352510
|
|
7.72012500 8.02297500 6.94842510
|
|
10.80817500 0.89144345 4.42749592
|
|
10.80817500 4.45721190 9.48239592
|
|
9.26415000 0.00000000 1.89352510
|
|
9.26415000 0.00000007 6.94842510
|
|
9.26415000 3.56576310 4.42749592
|
|
9.26415000 1.78288690 9.48239592
|
|
10.80817500 2.67432500 1.89352510
|
|
10.80817500 2.67432500 6.94842510
|
|
10.80817500 6.24008810 4.42749592
|
|
10.80817500 9.80586190 9.48239592
|
|
9.26415000 5.34865000 1.89352510
|
|
9.26415000 5.34865000 6.94842510
|
|
9.26415000 8.91441310 4.42749592
|
|
9.26415000 7.13153690 9.48239592
|
|
10.80817500 8.02297500 1.89352510
|
|
10.80817500 8.02297500 6.94842510
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
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 0.3700: real time 0.3703
|
|
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 10036 (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 0.0744: real time 0.0745
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0388: real time 0.0389
|
|
SETDIJ: cpu time 0.0737: real time 0.0737
|
|
EDDAV: cpu time 16.6823: real time 16.7031
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 0.6538: real time 0.6545
|
|
MIXING: cpu time 0.0162: real time 0.0163
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.4697: real time 17.4913
|
|
|
|
eigenvalue-minimisations : 10486
|
|
total energy-change (2. order) :-0.9523263E+03 (-0.1112450E+03)
|
|
number of electron 512.0000035 magnetization
|
|
augmentation part -8.0745783 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14679E+01 rms(broyden)= 0.14679E+01
|
|
rms(prec ) = 0.14761E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2059.20428839
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08349413
|
|
PAW double counting = 82257.51357357 -81178.97118062
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1107.06737942
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -952.32632697 eV
|
|
|
|
energy without entropy = -952.32632697 energy(sigma->0) = -952.32632697
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0268: real time 0.0268
|
|
SETDIJ: cpu time 0.0736: real time 0.0737
|
|
EDDAV: cpu time 16.6403: real time 16.6978
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6282: real time 0.6289
|
|
MIXING: cpu time 0.0167: real time 0.0168
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.3907: real time 17.4490
|
|
|
|
eigenvalue-minimisations : 10648
|
|
total energy-change (2. order) :-0.1182969E+02 (-0.1197704E+02)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8101129 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13084E+01 rms(broyden)= 0.13083E+01
|
|
rms(prec ) = 0.13127E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.0759
|
|
1.0759
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2040.48278585
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.78407626
|
|
PAW double counting = 78651.94629782 -77573.23105761
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1077.64275530
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.15601915 eV
|
|
|
|
energy without entropy = -964.15601915 energy(sigma->0) = -964.15601915
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0256: real time 0.0256
|
|
SETDIJ: cpu time 0.0733: real time 0.0734
|
|
EDDAV: cpu time 16.5327: real time 16.5535
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6374: real time 0.6379
|
|
MIXING: cpu time 0.0169: real time 0.0169
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.2910: real time 17.3125
|
|
|
|
eigenvalue-minimisations : 10541
|
|
total energy-change (2. order) :-0.1026457E+00 (-0.1937809E+00)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8456898 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.79042E+00 rms(broyden)= 0.79042E+00
|
|
rms(prec ) = 0.79115E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7843
|
|
0.9510 2.6176
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2053.05656019
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.71749387
|
|
PAW double counting = 73399.66934360 -72321.16635354
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1089.39271647
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25866486 eV
|
|
|
|
energy without entropy = -964.25866486 energy(sigma->0) = -964.25866486
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0261: real time 0.0261
|
|
SETDIJ: cpu time 0.0734: real time 0.0735
|
|
EDDAV: cpu time 16.5912: real time 16.6439
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6424: real time 0.6429
|
|
MIXING: cpu time 0.0181: real time 0.0181
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.3562: real time 17.4096
|
|
|
|
eigenvalue-minimisations : 10600
|
|
total energy-change (2. order) :-0.1211245E-01 (-0.2509974E-01)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.9309775 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.83266E-01 rms(broyden)= 0.83253E-01
|
|
rms(prec ) = 0.95192E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5997
|
|
2.3770 0.9706 1.4516
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2064.56135274
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.58402699
|
|
PAW double counting = 65513.43886852 -64435.26018564
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1100.34317063
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.27077731 eV
|
|
|
|
energy without entropy = -964.27077731 energy(sigma->0) = -964.27077731
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0274: real time 0.0274
|
|
SETDIJ: cpu time 0.0735: real time 0.0736
|
|
EDDAV: cpu time 16.1944: real time 16.2142
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6413: real time 0.6419
|
|
MIXING: cpu time 0.0184: real time 0.0184
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.9602: real time 16.9806
|
|
|
|
eigenvalue-minimisations : 10263
|
|
total energy-change (2. order) : 0.1185157E-01 (-0.1009973E-01)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8729955 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.22604E-01 rms(broyden)= 0.22594E-01
|
|
rms(prec ) = 0.24412E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4516
|
|
2.4048 1.5791 0.9112 0.9112
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2056.77717237
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.99203771
|
|
PAW double counting = 66018.71850022 -64940.49147729
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.11449105
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25892574 eV
|
|
|
|
energy without entropy = -964.25892574 energy(sigma->0) = -964.25892574
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0260: real time 0.0260
|
|
SETDIJ: cpu time 0.0738: real time 0.0738
|
|
EDDAV: cpu time 16.4289: real time 16.5090
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6454: real time 0.6461
|
|
MIXING: cpu time 0.0205: real time 0.0205
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.1996: real time 17.2805
|
|
|
|
eigenvalue-minimisations : 10416
|
|
total energy-change (2. order) : 0.2487371E-03 (-0.3078697E-03)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8755841 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11153E-01 rms(broyden)= 0.11152E-01
|
|
rms(prec ) = 0.12210E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4165
|
|
2.5099 1.0228 1.0228 1.2635 1.2635
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2057.54632302
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.04780506
|
|
PAW double counting = 65952.26927222 -64874.04356894
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.82944274
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25867700 eV
|
|
|
|
energy without entropy = -964.25867700 energy(sigma->0) = -964.25867700
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0277: real time 0.0277
|
|
SETDIJ: cpu time 0.0740: real time 0.0741
|
|
EDDAV: cpu time 16.3186: real time 16.3380
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6414: real time 0.6419
|
|
MIXING: cpu time 0.0194: real time 0.0194
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.0863: real time 17.1062
|
|
|
|
eigenvalue-minimisations : 10326
|
|
total energy-change (2. order) : 0.1614377E-03 (-0.9475350E-04)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8818534 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26648E-02 rms(broyden)= 0.26633E-02
|
|
rms(prec ) = 0.27524E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5030
|
|
2.4257 2.4257 1.0213 1.0213 1.0620 1.0620
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.32163033
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10655721
|
|
PAW double counting = 65880.51264765 -64802.28912660
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.54834157
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851556 eV
|
|
|
|
energy without entropy = -964.25851556 energy(sigma->0) = -964.25851556
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0262: real time 0.0262
|
|
SETDIJ: cpu time 0.0734: real time 0.0735
|
|
EDDAV: cpu time 16.5384: real time 16.6185
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6440: real time 0.6447
|
|
MIXING: cpu time 0.0211: real time 0.0211
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.3082: real time 17.3891
|
|
|
|
eigenvalue-minimisations : 10520
|
|
total energy-change (2. order) : 0.1245576E-06 (-0.5655765E-05)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8814098 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11591E-02 rms(broyden)= 0.11590E-02
|
|
rms(prec ) = 0.12017E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4442
|
|
2.4861 2.2516 1.0054 1.1205 1.1205 1.0627 1.0627
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.25648205
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10076409
|
|
PAW double counting = 65874.16640103 -64795.94001796
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.48612451
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851544 eV
|
|
|
|
energy without entropy = -964.25851544 energy(sigma->0) = -964.25851544
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0280: real time 0.0280
|
|
SETDIJ: cpu time 0.0740: real time 0.0741
|
|
EDDAV: cpu time 17.3242: real time 17.3479
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6412: real time 0.6418
|
|
MIXING: cpu time 0.0205: real time 0.0205
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.0930: real time 18.1174
|
|
|
|
eigenvalue-minimisations : 11152
|
|
total energy-change (2. order) : 0.1830856E-06 (-0.3226717E-06)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8814185 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.58328E-03 rms(broyden)= 0.58327E-03
|
|
rms(prec ) = 0.59380E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3625
|
|
2.5051 2.3839 1.0988 1.0988 1.1171 1.1171 1.0298 0.5491
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.25980674
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10079571
|
|
PAW double counting = 65867.37309017 -64789.14701030
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.48972097
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851526 eV
|
|
|
|
energy without entropy = -964.25851526 energy(sigma->0) = -964.25851526
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0259: real time 0.0260
|
|
SETDIJ: cpu time 0.0736: real time 0.0736
|
|
EDDAV: cpu time 16.5543: real time 16.6364
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6447: real time 0.6453
|
|
MIXING: cpu time 0.0223: real time 0.0223
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.3259: real time 17.4088
|
|
|
|
eigenvalue-minimisations : 10536
|
|
total energy-change (2. order) :-0.1378794E-07 (-0.1083104E-06)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8813952 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.25072E-03 rms(broyden)= 0.25070E-03
|
|
rms(prec ) = 0.26362E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4167
|
|
2.6043 2.6043 1.3203 1.3203 0.9428 1.0254 1.0254 0.9537 0.9537
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.26120764
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10075512
|
|
PAW double counting = 65864.71837525 -64786.49220705
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.49107410
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851527 eV
|
|
|
|
energy without entropy = -964.25851527 energy(sigma->0) = -964.25851527
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0277: real time 0.0278
|
|
SETDIJ: cpu time 0.0737: real time 0.0738
|
|
EDDAV: cpu time 17.0257: real time 17.0486
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6402: real time 0.6407
|
|
MIXING: cpu time 0.0220: real time 0.0220
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.7943: real time 17.8179
|
|
|
|
eigenvalue-minimisations : 10888
|
|
total energy-change (2. order) :-0.1674698E-06 (-0.2248497E-07)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8813109 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.73696E-04 rms(broyden)= 0.73682E-04
|
|
rms(prec ) = 0.77267E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4522
|
|
2.5815 2.4842 2.4842 1.0872 1.0872 0.9329 0.9675 0.9675 0.9648 0.9648
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.25419485
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10008084
|
|
PAW double counting = 65863.45006137 -64785.22384762
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.48468989
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851544 eV
|
|
|
|
energy without entropy = -964.25851544 energy(sigma->0) = -964.25851544
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0264: real time 0.0264
|
|
SETDIJ: cpu time 0.0735: real time 0.0735
|
|
EDDAV: cpu time 16.4877: real time 16.5687
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6459: real time 0.6466
|
|
MIXING: cpu time 0.0235: real time 0.0235
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.2622: real time 17.3439
|
|
|
|
eigenvalue-minimisations : 10495
|
|
total energy-change (2. order) :-0.1436138E-06 (-0.6300428E-08)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8813236 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43520E-04 rms(broyden)= 0.43514E-04
|
|
rms(prec ) = 0.46028E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4356
|
|
2.5995 2.5303 2.5303 1.2289 1.2289 0.9343 0.9343 0.9886 0.9886 0.9138
|
|
0.9138
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.25803037
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10031713
|
|
PAW double counting = 65862.42123209 -64784.19512161
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.48839224
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851558 eV
|
|
|
|
energy without entropy = -964.25851558 energy(sigma->0) = -964.25851558
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0273: real time 0.0273
|
|
SETDIJ: cpu time 0.0740: real time 0.0741
|
|
EDDAV: cpu time 15.4042: real time 15.4258
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6432: real time 0.6437
|
|
MIXING: cpu time 0.0227: real time 0.0227
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.1765: real time 16.1988
|
|
|
|
eigenvalue-minimisations : 9558
|
|
total energy-change (2. order) : 0.1743024E-07 (-0.5820392E-09)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8813378 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.31658E-04 rms(broyden)= 0.31657E-04
|
|
rms(prec ) = 0.35354E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4286
|
|
2.7202 2.4665 1.9093 1.5310 1.5310 0.9725 0.9725 1.0889 1.0889 0.9636
|
|
0.9493 0.9493
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.25979073
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10045495
|
|
PAW double counting = 65862.55617531 -64784.33004816
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.48999814
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851556 eV
|
|
|
|
energy without entropy = -964.25851556 energy(sigma->0) = -964.25851556
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0260: real time 0.0261
|
|
SETDIJ: cpu time 0.0737: real time 0.0738
|
|
EDDAV: cpu time 14.3993: real time 14.4763
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6457: real time 0.6463
|
|
MIXING: cpu time 0.0245: real time 0.0245
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.1744: real time 15.2521
|
|
|
|
eigenvalue-minimisations : 8728
|
|
total energy-change (2. order) :-0.5191168E-08 (-0.5018547E-09)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8813281 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11987E-04 rms(broyden)= 0.11986E-04
|
|
rms(prec ) = 0.12562E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4590
|
|
2.9512 2.5548 2.4846 1.8140 0.9919 0.9919 1.0897 1.0897 1.1032 1.0549
|
|
1.0549 0.8933 0.8933
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.25861023
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10036623
|
|
PAW double counting = 65862.66393883 -64784.43778784
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.48888250
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851557 eV
|
|
|
|
energy without entropy = -964.25851557 energy(sigma->0) = -964.25851557
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0274: real time 0.0275
|
|
SETDIJ: cpu time 0.0738: real time 0.0739
|
|
EDDAV: cpu time 10.8761: real time 10.8926
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6477: real time 0.6484
|
|
MIXING: cpu time 0.0257: real time 0.0257
|
|
--------------------------------------------
|
|
LOOP: cpu time 11.6560: real time 11.6732
|
|
|
|
eigenvalue-minimisations : 5700
|
|
total energy-change (2. order) :-0.1637159E-07 (-0.1153834E-09)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8813274 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.34247E-05 rms(broyden)= 0.34228E-05
|
|
rms(prec ) = 0.35783E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3989
|
|
2.9478 2.4708 2.4708 1.8664 0.9888 0.9888 1.1289 1.1289 0.8818 0.8818
|
|
1.0854 0.9712 0.9712 0.8015
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.25865066
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10036873
|
|
PAW double counting = 65862.73386848 -64784.50771337
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.48891629
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851559 eV
|
|
|
|
energy without entropy = -964.25851559 energy(sigma->0) = -964.25851559
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0281: real time 0.0281
|
|
SETDIJ: cpu time 0.0741: real time 0.0742
|
|
EDDAV: cpu time 10.8535: real time 10.8677
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.9609: real time 10.9751
|
|
|
|
eigenvalue-minimisations : 5710
|
|
total energy-change (2. order) :-0.5729817E-10 (-0.2149091E-10)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8813274 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.35510260
|
|
-Hartree energ DENC = -2058.25857753
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10036354
|
|
PAW double counting = 65862.73501771 -64784.50886149
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.48884725
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851559 eV
|
|
|
|
energy without entropy = -964.25851559 energy(sigma->0) = -964.25851559
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5168 2 -80.5168 3 -80.4746 4 -80.4746 5 -80.5168
|
|
6 -80.5168 7 -80.4746 8 -80.4746 9 -80.5168 10 -80.5168
|
|
11 -80.4746 12 -80.4746 13 -80.5168 14 -80.5168 15 -80.4746
|
|
16 -80.4746 17 -80.5168 18 -80.5168 19 -80.4746 20 -80.4746
|
|
21 -80.5168 22 -80.5168 23 -80.4746 24 -80.4746 25 -80.5168
|
|
26 -80.5168 27 -80.4746 28 -80.4746 29 -80.5168 30 -80.5168
|
|
31 -80.4746 32 -80.4746 33 -80.5168 34 -80.5168 35 -80.4746
|
|
36 -80.4746 37 -80.5168 38 -80.5168 39 -80.4746 40 -80.4746
|
|
41 -80.5168 42 -80.5168 43 -80.4746 44 -80.4746 45 -80.5168
|
|
46 -80.5168 47 -80.4746 48 -80.4746 49 -80.5168 50 -80.5168
|
|
51 -80.4746 52 -80.4746 53 -80.5168 54 -80.5168 55 -80.4746
|
|
56 -80.4746 57 -80.5168 58 -80.5168 59 -80.4746 60 -80.4746
|
|
61 -80.5168 62 -80.5168 63 -80.4746 64 -80.4746 65 -44.9021
|
|
66 -44.9021 67 -44.9633 68 -44.9633 69 -44.9021 70 -44.9021
|
|
71 -44.9633 72 -44.9633 73 -44.9021 74 -44.9021 75 -44.9633
|
|
76 -44.9633 77 -44.9021 78 -44.9021 79 -44.9633 80 -44.9633
|
|
81 -44.9021 82 -44.9021 83 -44.9633 84 -44.9633 85 -44.9021
|
|
86 -44.9021 87 -44.9633 88 -44.9633 89 -44.9021 90 -44.9021
|
|
91 -44.9633 92 -44.9633 93 -44.9021 94 -44.9021 95 -44.9633
|
|
96 -44.9633 97 -44.9021 98 -44.9021 99 -44.9633 100 -44.9633
|
|
101 -44.9021 102 -44.9021 103 -44.9633 104 -44.9633 105 -44.9021
|
|
106 -44.9021 107 -44.9633 108 -44.9633 109 -44.9021 110 -44.9021
|
|
111 -44.9633 112 -44.9633 113 -44.9021 114 -44.9021 115 -44.9633
|
|
116 -44.9633 117 -44.9021 118 -44.9021 119 -44.9633 120 -44.9633
|
|
121 -44.9021 122 -44.9021 123 -44.9633 124 -44.9633 125 -44.9021
|
|
126 -44.9021 127 -44.9633 128 -44.9633
|
|
|
|
|
|
|
|
E-fermi : 8.9876 XC(G=0): -11.3152 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 8.9875744230
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3376 2.00000
|
|
2 -6.5393 2.00000
|
|
3 -6.5393 2.00000
|
|
4 -6.2796 2.00000
|
|
5 -6.2796 2.00000
|
|
6 -6.1692 2.00000
|
|
7 -6.1331 2.00000
|
|
8 -5.5214 2.00000
|
|
9 -5.5214 2.00000
|
|
10 -5.5213 2.00000
|
|
11 -5.5213 2.00000
|
|
12 -5.4021 2.00000
|
|
13 -5.4021 2.00000
|
|
14 -5.3614 2.00000
|
|
15 -5.3614 2.00000
|
|
16 -5.1559 2.00000
|
|
17 -5.1559 2.00000
|
|
18 -5.1131 2.00000
|
|
19 -5.1131 2.00000
|
|
20 -4.4496 2.00000
|
|
21 -4.4496 2.00000
|
|
22 -4.4496 2.00000
|
|
23 -4.4496 2.00000
|
|
24 -4.3991 2.00000
|
|
25 -4.3991 2.00000
|
|
26 -4.3991 2.00000
|
|
27 -4.3991 2.00000
|
|
28 -4.3552 2.00000
|
|
29 -4.3552 2.00000
|
|
30 -3.9521 2.00000
|
|
31 -3.9521 2.00000
|
|
32 -3.9521 2.00000
|
|
33 -3.8058 2.00000
|
|
34 -3.4412 2.00000
|
|
35 -3.4412 2.00000
|
|
36 -3.4186 2.00000
|
|
37 -3.4186 2.00000
|
|
38 -3.4186 2.00000
|
|
39 -3.3770 2.00000
|
|
40 -3.3770 2.00000
|
|
41 -3.2874 2.00000
|
|
42 -3.2874 2.00000
|
|
43 -3.1723 2.00000
|
|
44 -3.1723 2.00000
|
|
45 -3.1723 2.00000
|
|
46 -3.1549 2.00000
|
|
47 -3.1549 2.00000
|
|
48 -2.9613 2.00000
|
|
49 -2.9613 2.00000
|
|
50 -2.9010 2.00000
|
|
51 -2.9010 2.00000
|
|
52 -2.7430 2.00000
|
|
53 -2.7430 2.00000
|
|
54 -2.4716 2.00000
|
|
55 -2.4716 2.00000
|
|
56 -2.4716 2.00000
|
|
57 -2.4716 2.00000
|
|
58 -2.4420 2.00000
|
|
59 -2.4420 2.00000
|
|
60 -2.4420 2.00000
|
|
61 -2.4360 2.00000
|
|
62 -2.4360 2.00000
|
|
63 -2.1368 2.00000
|
|
64 -2.1368 2.00000
|
|
65 -0.4853 2.00000
|
|
66 -0.4197 2.00000
|
|
67 -0.4196 2.00000
|
|
68 -0.4196 2.00000
|
|
69 -0.1258 2.00000
|
|
70 -0.1258 2.00000
|
|
71 -0.1258 2.00000
|
|
72 0.2190 2.00000
|
|
73 0.2190 2.00000
|
|
74 0.2214 2.00000
|
|
75 0.2214 2.00000
|
|
76 0.4194 2.00000
|
|
77 0.4194 2.00000
|
|
78 0.5125 2.00000
|
|
79 0.5125 2.00000
|
|
80 0.8453 2.00000
|
|
81 0.8453 2.00000
|
|
82 0.8453 2.00000
|
|
83 0.8453 2.00000
|
|
84 0.8511 2.00000
|
|
85 0.8511 2.00000
|
|
86 0.9785 2.00000
|
|
87 0.9785 2.00000
|
|
88 1.0755 2.00000
|
|
89 1.0755 2.00000
|
|
90 1.0755 2.00000
|
|
91 1.2388 2.00000
|
|
92 1.2388 2.00000
|
|
93 1.2668 2.00000
|
|
94 1.2668 2.00000
|
|
95 1.4843 2.00000
|
|
96 1.4843 2.00000
|
|
97 1.4843 2.00000
|
|
98 1.6414 2.00000
|
|
99 1.6414 2.00000
|
|
100 1.8280 2.00000
|
|
101 1.8280 2.00000
|
|
102 1.8280 2.00000
|
|
103 1.8280 2.00000
|
|
104 2.2094 2.00000
|
|
105 2.2094 2.00000
|
|
106 2.2094 2.00000
|
|
107 2.2094 2.00000
|
|
108 2.2100 2.00000
|
|
109 2.2100 2.00000
|
|
110 2.2972 2.00000
|
|
111 2.2972 2.00000
|
|
112 2.5038 2.00000
|
|
113 2.5038 2.00000
|
|
114 2.6418 2.00000
|
|
115 2.6418 2.00000
|
|
116 2.6418 2.00000
|
|
117 2.6418 2.00000
|
|
118 2.7857 2.00000
|
|
119 2.7857 2.00000
|
|
120 2.8105 2.00000
|
|
121 2.8105 2.00000
|
|
122 2.9597 2.00000
|
|
123 2.9597 2.00000
|
|
124 3.1679 2.00000
|
|
125 3.1679 2.00000
|
|
126 3.2080 2.00000
|
|
127 3.2080 2.00000
|
|
128 3.2080 2.00000
|
|
129 3.4800 2.00000
|
|
130 3.4800 2.00000
|
|
131 3.4940 2.00000
|
|
132 3.4940 2.00000
|
|
133 3.5037 2.00000
|
|
134 3.5037 2.00000
|
|
135 3.5822 2.00000
|
|
136 3.5822 2.00000
|
|
137 3.5822 2.00000
|
|
138 3.5822 2.00000
|
|
139 3.6066 2.00000
|
|
140 3.6066 2.00000
|
|
141 3.6316 2.00000
|
|
142 3.6316 2.00000
|
|
143 3.7102 2.00000
|
|
144 3.7499 2.00000
|
|
145 3.8856 2.00000
|
|
146 3.8856 2.00000
|
|
147 4.0116 2.00000
|
|
148 4.0116 2.00000
|
|
149 4.0117 2.00000
|
|
150 4.0963 2.00000
|
|
151 4.0963 2.00000
|
|
152 4.4003 2.00000
|
|
153 4.4003 2.00000
|
|
154 4.4490 2.00000
|
|
155 4.4490 2.00000
|
|
156 4.5261 2.00000
|
|
157 4.5261 2.00000
|
|
158 4.5261 2.00000
|
|
159 4.5261 2.00000
|
|
160 4.7935 2.00000
|
|
161 4.7935 2.00000
|
|
162 4.8435 2.00000
|
|
163 4.8436 2.00000
|
|
164 4.8436 2.00000
|
|
165 4.8599 2.00000
|
|
166 4.8599 2.00000
|
|
167 4.8599 2.00000
|
|
168 4.8599 2.00000
|
|
169 4.9405 2.00000
|
|
170 4.9405 2.00000
|
|
171 4.9894 2.00000
|
|
172 4.9894 2.00000
|
|
173 5.0296 2.00000
|
|
174 5.0296 2.00000
|
|
175 5.1583 2.00000
|
|
176 5.1583 2.00000
|
|
177 5.3140 2.00000
|
|
178 5.3140 2.00000
|
|
179 5.3737 2.00000
|
|
180 5.3737 2.00000
|
|
181 5.3737 2.00000
|
|
182 5.3737 2.00000
|
|
183 5.4360 2.00000
|
|
184 5.4360 2.00000
|
|
185 5.4473 2.00000
|
|
186 5.4473 2.00000
|
|
187 5.4473 2.00000
|
|
188 5.4473 2.00000
|
|
189 5.4979 2.00000
|
|
190 5.4979 2.00000
|
|
191 5.5005 2.00000
|
|
192 5.5005 2.00000
|
|
193 5.6444 2.00000
|
|
194 5.6444 2.00000
|
|
195 5.7015 2.00000
|
|
196 5.7015 2.00000
|
|
197 5.7015 2.00000
|
|
198 5.7015 2.00000
|
|
199 5.7015 2.00000
|
|
200 5.7293 2.00000
|
|
201 5.7294 2.00000
|
|
202 5.7294 2.00000
|
|
203 5.7479 2.00000
|
|
204 5.7479 2.00000
|
|
205 5.7479 2.00000
|
|
206 5.7479 2.00000
|
|
207 5.8677 2.00000
|
|
208 5.8677 2.00000
|
|
209 5.8677 2.00000
|
|
210 5.9402 2.00000
|
|
211 5.9402 2.00000
|
|
212 5.9662 2.00000
|
|
213 5.9662 2.00000
|
|
214 6.1091 2.00000
|
|
215 6.1091 2.00000
|
|
216 6.1092 2.00000
|
|
217 6.1092 2.00000
|
|
218 6.3569 2.00000
|
|
219 6.3569 2.00000
|
|
220 6.4215 2.00000
|
|
221 6.4216 2.00000
|
|
222 6.4611 2.00000
|
|
223 6.4611 2.00000
|
|
224 6.5005 2.00000
|
|
225 6.5005 2.00000
|
|
226 6.5005 2.00000
|
|
227 6.5005 2.00000
|
|
228 6.5065 2.00000
|
|
229 6.5065 2.00000
|
|
230 6.5065 2.00000
|
|
231 6.7387 2.00000
|
|
232 6.7387 2.00000
|
|
233 6.8242 2.00000
|
|
234 6.8242 2.00000
|
|
235 6.8242 2.00000
|
|
236 6.8242 2.00000
|
|
237 6.8932 2.00000
|
|
238 6.8933 2.00000
|
|
239 6.9588 2.00000
|
|
240 6.9588 2.00000
|
|
241 6.9588 2.00000
|
|
242 7.2249 2.00000
|
|
243 7.2249 2.00000
|
|
244 7.2469 2.00000
|
|
245 7.2469 2.00000
|
|
246 7.3547 2.00000
|
|
247 7.3547 2.00000
|
|
248 7.4959 2.00000
|
|
249 7.4959 2.00000
|
|
250 7.5312 2.00000
|
|
251 7.5312 2.00000
|
|
252 7.5550 2.00000
|
|
253 7.5550 2.00000
|
|
254 8.0267 2.00000
|
|
255 8.0810 2.00000
|
|
256 8.0810 2.00000
|
|
257 10.3005 0.00000
|
|
258 10.3005 0.00000
|
|
259 10.3005 0.00000
|
|
260 10.4232 0.00000
|
|
261 10.4232 0.00000
|
|
262 10.4232 0.00000
|
|
263 11.7229 0.00000
|
|
264 11.7229 0.00000
|
|
265 11.7604 0.00000
|
|
266 11.7604 0.00000
|
|
267 11.8394 0.00000
|
|
268 11.8394 0.00000
|
|
269 12.0023 0.00000
|
|
270 12.0023 0.00000
|
|
271 12.0023 0.00000
|
|
272 12.0023 0.00000
|
|
273 12.1695 0.00000
|
|
274 12.1695 0.00000
|
|
275 12.2737 0.00000
|
|
276 12.2737 0.00000
|
|
277 12.2737 0.00000
|
|
278 12.3169 0.00000
|
|
279 12.3169 0.00000
|
|
280 12.3169 0.00000
|
|
281 12.3169 0.00000
|
|
282 12.3548 0.00000
|
|
283 12.3548 0.00000
|
|
284 12.5754 0.00000
|
|
285 12.5754 0.00000
|
|
286 12.7670 0.00000
|
|
287 12.7670 0.00000
|
|
288 12.7670 0.00000
|
|
289 12.8741 0.00000
|
|
290 12.8741 0.00000
|
|
291 12.9721 0.00000
|
|
292 12.9721 0.00000
|
|
293 13.0861 0.00000
|
|
294 13.1091 0.00000
|
|
295 13.1091 0.00000
|
|
296 13.1800 0.00000
|
|
297 13.1800 0.00000
|
|
298 13.3101 0.00000
|
|
299 13.3101 0.00000
|
|
300 13.3101 0.00000
|
|
301 13.3101 0.00000
|
|
302 13.3354 0.00000
|
|
303 13.3354 0.00000
|
|
304 13.3354 0.00000
|
|
305 13.5937 0.00000
|
|
306 13.5937 0.00000
|
|
307 13.6660 0.00000
|
|
308 13.6660 0.00000
|
|
309 13.6663 0.00000
|
|
310 13.6745 0.00000
|
|
311 13.6745 0.00000
|
|
312 13.8297 0.00000
|
|
313 13.8298 0.00000
|
|
314 13.8298 0.00000
|
|
315 13.8844 0.00000
|
|
316 13.8844 0.00000
|
|
317 13.8844 0.00000
|
|
318 13.8844 0.00000
|
|
319 14.1667 0.00000
|
|
320 14.1667 0.00000
|
|
321 14.2569 0.00000
|
|
|
|
k-point 2 : 0.3333 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.2477 2.00000
|
|
2 -6.9798 2.00000
|
|
3 -6.1933 2.00000
|
|
4 -6.1933 2.00000
|
|
5 -6.0823 2.00000
|
|
6 -6.0458 2.00000
|
|
7 -5.9373 2.00000
|
|
8 -5.9373 2.00000
|
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k-point 5 : -0.3333 0.3333 0.0000
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260 11.1613 0.00000
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264 11.5406 0.00000
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265 11.5474 0.00000
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276 11.9775 0.00000
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280 12.4312 0.00000
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283 12.7022 0.00000
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286 12.9562 0.00000
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287 12.9943 0.00000
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k-point 14 : 0.3333 -0.3333 -0.3333
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band No. band energies occupation
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164 4.6930 2.00000
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165 4.7105 2.00000
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166 4.7621 2.00000
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167 4.7857 2.00000
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168 4.7858 2.00000
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169 4.8867 2.00000
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170 4.9144 2.00000
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171 4.9520 2.00000
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172 4.9552 2.00000
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173 5.0484 2.00000
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174 5.1227 2.00000
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175 5.1339 2.00000
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176 5.1417 2.00000
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177 5.1562 2.00000
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178 5.1768 2.00000
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179 5.1956 2.00000
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180 5.2056 2.00000
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181 5.2616 2.00000
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182 5.3041 2.00000
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183 5.3041 2.00000
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184 5.3089 2.00000
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185 5.3147 2.00000
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186 5.3231 2.00000
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187 5.3238 2.00000
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188 5.4254 2.00000
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189 5.4343 2.00000
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190 5.4823 2.00000
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191 5.5274 2.00000
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192 5.6046 2.00000
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193 5.6072 2.00000
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194 5.6434 2.00000
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195 5.7284 2.00000
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196 5.8069 2.00000
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197 5.8185 2.00000
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198 5.8409 2.00000
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199 5.9297 2.00000
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200 5.9314 2.00000
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201 5.9428 2.00000
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202 5.9811 2.00000
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203 6.0246 2.00000
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204 6.0627 2.00000
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205 6.0798 2.00000
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206 6.0839 2.00000
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207 6.0965 2.00000
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208 6.1314 2.00000
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209 6.1314 2.00000
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210 6.1422 2.00000
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211 6.1485 2.00000
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212 6.1529 2.00000
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213 6.1866 2.00000
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|
214 6.2055 2.00000
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215 6.2569 2.00000
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216 6.3445 2.00000
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217 6.3461 2.00000
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218 6.3589 2.00000
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219 6.3837 2.00000
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220 6.4031 2.00000
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|
221 6.4462 2.00000
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222 6.4462 2.00000
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223 6.4711 2.00000
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224 6.4986 2.00000
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225 6.5084 2.00000
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226 6.5476 2.00000
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227 6.5578 2.00000
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228 6.5601 2.00000
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|
229 6.5708 2.00000
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230 6.5815 2.00000
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231 6.5836 2.00000
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232 6.6309 2.00000
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233 6.6318 2.00000
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234 6.6539 2.00000
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235 6.7025 2.00000
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|
236 6.7504 2.00000
|
|
237 6.7760 2.00000
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|
238 6.7762 2.00000
|
|
239 6.7904 2.00000
|
|
240 6.8074 2.00000
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|
241 6.9226 2.00000
|
|
242 6.9462 2.00000
|
|
243 7.0364 2.00000
|
|
244 7.0448 2.00000
|
|
245 7.0988 2.00000
|
|
246 7.1154 2.00000
|
|
247 7.1738 2.00000
|
|
248 7.3221 2.00000
|
|
249 7.3824 2.00000
|
|
250 7.3887 2.00000
|
|
251 7.4084 2.00000
|
|
252 7.4359 2.00000
|
|
253 7.5145 2.00000
|
|
254 7.6423 2.00000
|
|
255 7.6857 2.00000
|
|
256 7.8107 2.00000
|
|
257 10.9323 0.00000
|
|
258 11.0577 0.00000
|
|
259 11.1492 0.00000
|
|
260 11.1613 0.00000
|
|
261 11.2911 0.00000
|
|
262 11.3062 0.00000
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|
263 11.3342 0.00000
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|
264 11.5406 0.00000
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|
265 11.5474 0.00000
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|
266 11.5845 0.00000
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|
267 11.6237 0.00000
|
|
268 11.6665 0.00000
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|
269 11.6716 0.00000
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|
270 11.6716 0.00000
|
|
271 11.6868 0.00000
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|
272 11.7752 0.00000
|
|
273 11.8156 0.00000
|
|
274 11.9079 0.00000
|
|
275 11.9079 0.00000
|
|
276 11.9775 0.00000
|
|
277 12.0297 0.00000
|
|
278 12.1170 0.00000
|
|
279 12.2471 0.00000
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280 12.4312 0.00000
|
|
281 12.4497 0.00000
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282 12.6715 0.00000
|
|
283 12.7022 0.00000
|
|
284 12.8239 0.00000
|
|
285 12.8819 0.00000
|
|
286 12.9562 0.00000
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|
287 12.9943 0.00000
|
|
288 13.0191 0.00000
|
|
289 13.0287 0.00000
|
|
290 13.0605 0.00000
|
|
291 13.1190 0.00000
|
|
292 13.1224 0.00000
|
|
293 13.2220 0.00000
|
|
294 13.2224 0.00000
|
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295 13.2786 0.00000
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296 13.2786 0.00000
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297 13.2824 0.00000
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|
298 13.3273 0.00000
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299 13.3307 0.00000
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300 13.4679 0.00000
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301 13.5790 0.00000
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302 13.6120 0.00000
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303 13.6645 0.00000
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304 13.6722 0.00000
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|
305 13.6921 0.00000
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|
306 13.7033 0.00000
|
|
307 13.8114 0.00000
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|
308 13.8398 0.00000
|
|
309 13.8501 0.00000
|
|
310 13.8834 0.00000
|
|
311 13.9006 0.00000
|
|
312 13.9025 0.00000
|
|
313 13.9025 0.00000
|
|
314 14.0525 0.00000
|
|
315 14.0572 0.00000
|
|
316 14.0751 0.00000
|
|
317 14.0969 0.00000
|
|
318 14.1366 0.00000
|
|
319 14.1458 0.00000
|
|
320 14.2125 0.00000
|
|
321 14.2129 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 25.218 -0.000 0.001 -0.000 -0.000 0.001 -0.000
|
|
25.218 35.186 -0.000 0.001 -0.000 -0.000 0.001 -0.000
|
|
-0.000 -0.000 4.122 0.000 0.000 7.679 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
|
|
-0.000 -0.000 7.679 0.000 0.000 14.317 0.000 0.000
|
|
0.001 0.001 0.000 7.679 -0.000 0.000 14.316 -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
|
|
7.934 -3.577 0.000 -0.041 0.000 -0.000 0.016 -0.000
|
|
-3.577 1.753 -0.000 0.023 -0.000 0.000 -0.008 0.000
|
|
0.000 -0.000 3.942 0.000 -0.000 -1.067 -0.000 0.000
|
|
-0.041 0.023 0.000 3.911 -0.000 0.000 -1.055 0.000
|
|
0.000 -0.000 -0.000 -0.000 3.942 0.000 0.000 -1.067
|
|
-0.000 0.000 -1.067 0.000 0.000 0.304 0.000 -0.000
|
|
0.016 -0.008 -0.000 -1.055 0.000 0.000 0.300 -0.000
|
|
-0.000 0.000 0.000 0.000 -1.067 -0.000 -0.000 0.304
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 0.8321: real time 0.8329
|
|
FORLOC: cpu time 0.0119: real time 0.0119
|
|
FORNL : cpu time 5.9506: real time 5.9546
|
|
STRESS: cpu time 12.5874: real time 12.6595
|
|
FORCOR: cpu time 0.0338: real time 0.0338
|
|
FORHAR: cpu time 0.0122: real time 0.0122
|
|
MIXING: cpu time 0.0266: real time 0.0266
|
|
OFIELD: cpu time 0.0000: real time 0.0000
|
|
|
|
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 -6078.34912 -6078.37865 -6003.79565 0.00000 -0.00035 0.00000
|
|
Hartree 671.79791 671.79803 714.66271 -0.00000 -0.00003 0.00000
|
|
E(xc) -1819.53167 -1819.53190 -1817.89557 0.00000 0.00000 -0.00000
|
|
Local -1292.08501 -1292.05906 -1400.68019 0.00000 0.00035 -0.00000
|
|
n-local 2163.15522 2163.14543 2149.48672 -0.00000 -0.00005 -0.00000
|
|
augment -367.27138 -367.27441 -366.61349 -0.00000 0.00000 -0.00000
|
|
Kinetic 6012.68480 6012.67794 6015.07949 0.00000 0.00006 -0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 0.59047 0.56710 0.43374 0.00000 -0.00001 -0.00000
|
|
in kB 0.70819 0.68016 0.52021 0.00000 -0.00002 -0.00000
|
|
external pressure = 0.64 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
|
|
-----------------------------------------------------------------------------------------------
|
|
-.393E-07 0.929E-03 -.114E+01 0.440E-13 -.778E-03 0.899E+00 0.183E-07 -.153E-03 0.239E+00 0.198E-07 -.583E-07 -.331E-06
|
|
-.843E-07 -.132E-03 -.114E+01 -.391E-13 0.125E-04 0.899E+00 0.612E-07 -.900E-05 0.239E+00 0.118E-07 0.672E-07 -.128E-05
|
|
-.330E-07 0.167E-03 -.850E+00 -.622E-13 -.624E-04 0.933E+00 0.165E-07 -.191E-04 -.823E-01 0.213E-07 -.491E-07 0.163E-05
|
|
-.121E-06 0.299E-03 -.850E+00 -.115E-13 -.392E-03 0.932E+00 0.789E-07 0.168E-04 -.823E-01 0.528E-07 -.559E-07 0.243E-07
|
|
-.548E-07 -.762E-04 -.114E+01 0.195E-13 0.219E-03 0.899E+00 0.166E-07 0.785E-06 0.239E+00 0.429E-07 0.628E-07 -.285E-06
|
|
-.927E-07 0.357E-05 -.114E+01 -.577E-14 -.115E-03 0.899E+00 0.785E-07 -.108E-04 0.239E+00 0.190E-07 -.327E-07 -.132E-05
|
|
-.678E-07 0.841E-04 -.850E+00 -.591E-13 0.240E-04 0.932E+00 0.408E-07 -.208E-04 -.823E-01 0.388E-07 0.616E-07 0.162E-05
|
|
-.733E-07 -.476E-03 -.850E+00 -.573E-13 0.284E-03 0.933E+00 0.568E-07 0.157E-03 -.822E-01 0.160E-07 0.699E-07 -.358E-07
|
|
-.655E-07 -.577E-04 -.114E+01 -.275E-13 0.179E-03 0.899E+00 0.235E-07 0.763E-05 0.239E+00 0.487E-07 -.483E-07 -.323E-06
|
|
-.615E-07 -.327E-04 -.114E+01 -.533E-14 -.884E-04 0.899E+00 0.569E-07 -.748E-05 0.239E+00 -.135E-07 0.191E-07 -.129E-05
|
|
-.461E-07 -.707E-05 -.850E+00 -.870E-13 0.118E-03 0.932E+00 0.198E-07 -.222E-04 -.823E-01 0.275E-07 -.294E-07 0.160E-05
|
|
-.925E-07 -.207E-03 -.850E+00 -.497E-13 0.918E-04 0.933E+00 0.573E-07 0.268E-04 -.823E-01 0.351E-07 -.381E-07 0.213E-07
|
|
-.588E-07 -.744E-04 -.114E+01 0.475E-13 0.207E-03 0.899E+00 0.306E-07 0.107E-04 0.239E+00 0.376E-07 0.630E-07 -.291E-06
|
|
-.123E-06 -.140E-03 -.114E+01 -.213E-13 0.261E-04 0.899E+00 0.772E-07 -.117E-04 0.239E+00 0.565E-07 -.337E-07 -.131E-05
|
|
-.549E-07 0.946E-05 -.850E+00 -.453E-13 0.996E-04 0.933E+00 0.233E-07 -.211E-04 -.823E-01 0.404E-07 0.297E-07 0.160E-05
|
|
-.107E-06 -.225E-03 -.850E+00 -.160E-13 0.117E-03 0.932E+00 0.697E-07 0.246E-04 -.823E-01 0.490E-07 0.556E-07 -.248E-07
|
|
-.233E-07 0.929E-03 -.114E+01 0.104E-13 -.778E-03 0.899E+00 0.228E-07 -.153E-03 0.239E+00 0.256E-08 -.687E-07 -.336E-06
|
|
-.107E-06 -.132E-03 -.114E+01 -.271E-13 0.125E-04 0.899E+00 0.978E-07 -.901E-05 0.239E+00 0.222E-07 0.538E-07 -.127E-05
|
|
-.373E-08 0.167E-03 -.850E+00 -.258E-13 -.624E-04 0.933E+00 0.179E-07 -.190E-04 -.823E-01 -.161E-07 -.281E-07 0.163E-05
|
|
-.612E-07 0.299E-03 -.850E+00 -.977E-14 -.392E-03 0.932E+00 0.551E-07 0.168E-04 -.823E-01 -.644E-08 -.828E-07 -.404E-07
|
|
-.667E-08 -.762E-04 -.114E+01 -.302E-13 0.219E-03 0.899E+00 0.185E-07 0.787E-06 0.239E+00 -.139E-07 0.876E-07 -.293E-06
|
|
-.852E-07 0.354E-05 -.114E+01 -.346E-13 -.115E-03 0.899E+00 0.753E-07 -.108E-04 0.239E+00 0.134E-07 -.533E-08 -.127E-05
|
|
-.146E-07 0.841E-04 -.850E+00 0.425E-13 0.240E-04 0.932E+00 0.230E-07 -.208E-04 -.823E-01 -.142E-07 0.648E-07 0.160E-05
|
|
-.937E-07 -.476E-03 -.850E+00 -.258E-14 0.284E-03 0.933E+00 0.579E-07 0.157E-03 -.822E-01 0.282E-07 0.893E-07 -.399E-07
|
|
-.704E-09 -.576E-04 -.114E+01 -.118E-13 0.179E-03 0.899E+00 0.126E-07 0.762E-05 0.239E+00 -.141E-07 -.634E-07 -.315E-06
|
|
-.146E-06 -.327E-04 -.114E+01 -.183E-13 -.884E-04 0.899E+00 0.102E-06 -.749E-05 0.239E+00 0.678E-07 0.376E-07 -.130E-05
|
|
-.126E-07 -.708E-05 -.850E+00 -.173E-13 0.118E-03 0.932E+00 0.170E-07 -.222E-04 -.823E-01 -.674E-09 -.103E-07 0.163E-05
|
|
-.740E-07 -.207E-03 -.850E+00 0.488E-14 0.918E-04 0.933E+00 0.589E-07 0.268E-04 -.823E-01 0.140E-07 -.279E-07 -.259E-07
|
|
-.366E-08 -.744E-04 -.114E+01 -.888E-14 0.207E-03 0.899E+00 0.154E-07 0.107E-04 0.239E+00 -.158E-07 0.483E-07 -.263E-06
|
|
-.627E-07 -.140E-03 -.114E+01 -.213E-13 0.261E-04 0.899E+00 0.676E-07 -.117E-04 0.239E+00 -.993E-08 -.279E-07 -.128E-05
|
|
-.160E-07 0.947E-05 -.850E+00 -.562E-14 0.996E-04 0.933E+00 0.316E-07 -.211E-04 -.823E-01 -.187E-07 0.142E-07 0.160E-05
|
|
-.646E-07 -.225E-03 -.850E+00 -.736E-13 0.117E-03 0.932E+00 0.439E-07 0.246E-04 -.823E-01 0.503E-08 0.520E-07 -.557E-07
|
|
-.319E-07 0.929E-03 -.114E+01 0.200E-13 -.778E-03 0.899E+00 0.265E-07 -.153E-03 0.239E+00 0.956E-08 -.664E-07 -.326E-06
|
|
-.936E-07 -.132E-03 -.114E+01 0.311E-13 0.125E-04 0.899E+00 0.732E-07 -.900E-05 0.239E+00 0.147E-07 0.518E-07 -.128E-05
|
|
-.400E-07 0.167E-03 -.850E+00 -.879E-13 -.624E-04 0.933E+00 0.235E-07 -.191E-04 -.823E-01 0.255E-07 -.432E-07 0.164E-05
|
|
-.120E-06 0.299E-03 -.850E+00 -.533E-14 -.392E-03 0.932E+00 0.691E-07 0.168E-04 -.823E-01 0.587E-07 -.658E-07 0.179E-07
|
|
-.358E-07 -.762E-04 -.114E+01 0.111E-14 0.219E-03 0.899E+00 0.233E-07 0.779E-06 0.239E+00 0.207E-07 0.762E-07 -.285E-06
|
|
-.104E-06 0.357E-05 -.114E+01 -.622E-14 -.115E-03 0.899E+00 0.758E-07 -.108E-04 0.239E+00 0.322E-07 -.459E-07 -.131E-05
|
|
-.581E-07 0.841E-04 -.850E+00 0.364E-13 0.240E-04 0.932E+00 0.452E-07 -.208E-04 -.823E-01 0.265E-07 0.508E-07 0.162E-05
|
|
-.672E-07 -.476E-03 -.850E+00 0.107E-13 0.284E-03 0.933E+00 0.667E-07 0.157E-03 -.822E-01 0.258E-08 0.539E-07 -.444E-07
|
|
-.278E-07 -.577E-04 -.114E+01 0.204E-13 0.179E-03 0.899E+00 0.312E-07 0.763E-05 0.239E+00 -.452E-09 -.289E-07 -.321E-06
|
|
-.652E-07 -.327E-04 -.114E+01 0.107E-13 -.884E-04 0.899E+00 0.595E-07 -.749E-05 0.239E+00 -.107E-07 0.212E-07 -.131E-05
|
|
-.392E-07 -.707E-05 -.850E+00 0.360E-13 0.118E-03 0.932E+00 0.376E-07 -.222E-04 -.823E-01 0.928E-08 -.278E-07 0.163E-05
|
|
-.862E-07 -.207E-03 -.850E+00 -.155E-13 0.918E-04 0.933E+00 0.623E-07 0.268E-04 -.823E-01 0.210E-07 -.314E-07 -.219E-07
|
|
-.572E-07 -.744E-04 -.114E+01 -.395E-13 0.207E-03 0.899E+00 0.286E-07 0.107E-04 0.239E+00 0.381E-07 0.528E-07 -.280E-06
|
|
-.124E-06 -.140E-03 -.114E+01 0.284E-13 0.261E-04 0.899E+00 0.869E-07 -.117E-04 0.239E+00 0.516E-07 -.106E-07 -.130E-05
|
|
-.598E-07 0.947E-05 -.850E+00 -.373E-13 0.996E-04 0.933E+00 0.380E-07 -.212E-04 -.823E-01 0.337E-07 0.265E-07 0.162E-05
|
|
-.958E-07 -.225E-03 -.850E+00 -.888E-14 0.117E-03 0.932E+00 0.768E-07 0.246E-04 -.823E-01 0.304E-07 0.686E-07 -.375E-07
|
|
-.106E-07 0.929E-03 -.114E+01 -.102E-13 -.778E-03 0.899E+00 0.269E-07 -.153E-03 0.239E+00 -.127E-07 -.776E-07 -.344E-06
|
|
-.127E-06 -.132E-03 -.114E+01 0.267E-13 0.125E-04 0.899E+00 0.987E-07 -.900E-05 0.239E+00 0.455E-07 0.443E-07 -.129E-05
|
|
-.949E-08 0.167E-03 -.850E+00 0.506E-13 -.624E-04 0.933E+00 0.235E-07 -.191E-04 -.823E-01 -.140E-07 -.316E-07 0.164E-05
|
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0.547E-08 -.708E-05 -.850E+00 0.329E-13 0.118E-03 0.932E+00 0.100E-07 -.222E-04 -.823E-01 -.166E-07 -.439E-08 0.161E-05
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0.346E-08 -.188E-03 0.570E+00 -.695E-14 0.254E-03 -.872E+00 -.221E-07 -.108E-03 0.303E+00 0.185E-07 0.607E-07 0.648E-06
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0.912E-08 -.200E-03 0.101E+01 -.106E-13 0.187E-03 -.959E+00 -.204E-07 0.720E-04 -.553E-01 0.194E-07 -.126E-07 0.838E-07
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-.269E-07 0.901E-04 0.101E+01 0.448E-14 -.778E-04 -.959E+00 0.117E-07 -.693E-04 -.553E-01 0.760E-08 0.135E-08 -.202E-06
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0.284E-08 -.538E-04 0.570E+00 -.258E-13 0.831E-04 -.872E+00 -.182E-07 -.126E-03 0.303E+00 0.153E-07 -.213E-07 0.624E-06
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-.297E-07 -.148E-03 0.570E+00 0.178E-13 0.125E-03 -.872E+00 0.532E-07 0.116E-03 0.303E+00 -.321E-07 -.263E-07 -.529E-06
|
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0.778E-08 -.302E-03 0.101E+01 0.178E-14 0.287E-03 -.959E+00 -.219E-07 0.940E-04 -.553E-01 0.189E-07 0.313E-07 0.705E-07
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0.104E-07 -.605E-04 0.570E+00 0.725E-13 0.891E-04 -.872E+00 -.206E-07 -.124E-03 0.303E+00 0.103E-07 0.370E-07 0.672E-06
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-.600E-08 0.766E-03 0.101E+01 -.133E-13 -.797E-03 -.959E+00 -.183E-07 -.159E-04 -.553E-01 0.288E-07 -.443E-07 0.853E-07
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-.705E-08 -.252E-03 0.101E+01 0.946E-13 0.233E-03 -.959E+00 -.199E-07 0.855E-04 -.553E-01 0.339E-07 0.693E-07 0.862E-07
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-.254E-07 0.125E-03 0.101E+01 0.622E-13 -.121E-03 -.959E+00 0.182E-07 -.587E-04 -.553E-01 0.434E-08 -.265E-07 -.207E-06
|
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-.879E-08 -.188E-03 0.570E+00 0.333E-13 0.254E-03 -.872E+00 -.164E-07 -.108E-03 0.303E+00 0.246E-07 0.294E-07 0.654E-06
|
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-.422E-07 -.588E-04 0.570E+00 0.200E-13 0.361E-04 -.872E+00 0.547E-07 0.118E-03 0.303E+00 -.206E-07 0.671E-08 -.545E-06
|
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-.109E-09 -.200E-03 0.101E+01 0.355E-14 0.187E-03 -.959E+00 -.172E-07 0.720E-04 -.553E-01 0.239E-07 0.124E-07 0.802E-07
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-.951E-08 -.538E-04 0.570E+00 0.755E-13 0.831E-04 -.872E+00 -.179E-07 -.126E-03 0.303E+00 0.270E-07 -.250E-07 0.627E-06
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-.299E-07 -.302E-03 0.101E+01 -.719E-13 0.287E-03 -.959E+00 -.199E-07 0.940E-04 -.553E-01 0.578E-07 0.450E-07 0.908E-07
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-.370E-07 -.135E-03 0.570E+00 0.249E-13 0.112E-03 -.872E+00 0.504E-07 0.116E-03 0.303E+00 -.215E-07 0.309E-07 -.562E-06
|
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0.145E-08 0.766E-03 0.101E+01 -.220E-13 -.797E-03 -.959E+00 -.159E-07 -.159E-04 -.553E-01 0.258E-07 -.363E-07 0.912E-07
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0.358E-07 0.278E-03 0.570E+00 -.240E-13 -.257E-03 -.872E+00 -.119E-07 -.683E-04 0.303E+00 -.223E-07 -.443E-07 0.633E-06
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-.153E-07 0.936E-04 0.570E+00 0.107E-13 -.121E-03 -.872E+00 0.535E-07 0.122E-03 0.303E+00 -.442E-07 -.517E-07 -.531E-06
|
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-.374E-08 -.252E-03 0.101E+01 0.151E-13 0.233E-03 -.959E+00 -.144E-07 0.855E-04 -.553E-01 0.245E-07 0.651E-07 0.815E-07
|
|
-.465E-08 0.125E-03 0.101E+01 0.182E-13 -.121E-03 -.959E+00 0.130E-07 -.587E-04 -.553E-01 -.156E-07 -.260E-07 -.194E-06
|
|
0.612E-08 -.188E-03 0.570E+00 0.546E-13 0.254E-03 -.872E+00 -.195E-07 -.108E-03 0.303E+00 0.130E-07 0.447E-07 0.643E-06
|
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-.688E-07 -.588E-04 0.570E+00 0.378E-13 0.361E-04 -.872E+00 0.520E-07 0.118E-03 0.303E+00 0.829E-08 0.273E-07 -.540E-06
|
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-.117E-08 -.200E-03 0.101E+01 -.178E-14 0.187E-03 -.959E+00 -.167E-07 0.720E-04 -.553E-01 0.257E-07 -.117E-07 0.108E-06
|
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-.207E-07 0.901E-04 0.101E+01 -.390E-13 -.778E-04 -.959E+00 0.112E-07 -.693E-04 -.553E-01 0.225E-10 0.915E-08 -.197E-06
|
|
0.315E-07 -.538E-04 0.570E+00 0.684E-13 0.831E-04 -.872E+00 -.113E-07 -.126E-03 0.303E+00 -.178E-07 -.915E-08 0.611E-06
|
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-.467E-07 -.148E-03 0.570E+00 0.462E-13 0.125E-03 -.872E+00 0.548E-07 0.116E-03 0.303E+00 -.156E-07 -.330E-07 -.520E-06
|
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0.305E-07 -.302E-03 0.101E+01 0.160E-13 0.287E-03 -.959E+00 -.178E-07 0.940E-04 -.553E-01 -.538E-08 0.472E-07 0.746E-07
|
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0.156E-07 -.711E-05 0.101E+01 0.711E-14 0.190E-04 -.959E+00 0.118E-07 -.698E-04 -.553E-01 -.324E-07 -.369E-07 -.188E-06
|
|
0.198E-07 -.605E-04 0.570E+00 -.444E-13 0.891E-04 -.872E+00 -.186E-07 -.124E-03 0.303E+00 -.957E-09 0.537E-07 0.661E-06
|
|
-.649E-07 -.135E-03 0.570E+00 -.391E-13 0.112E-03 -.872E+00 0.523E-07 0.116E-03 0.303E+00 0.356E-08 0.751E-08 -.552E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
-.505E-05 0.745E-04 -.129E+02 -.405E-12 -.131E-12 0.132E-12 0.353E-05 -.749E-04 0.129E+02 0.149E-05 0.433E-06 -.241E-06
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.52649 -0.000000 -0.000002 0.000198
|
|
1.54402 4.45721 7.58139 -0.000000 -0.000128 0.000205
|
|
0.00000 0.00000 10.10826 0.000000 0.000086 0.000384
|
|
0.00000 0.00000 5.05336 0.000000 -0.000077 0.000354
|
|
0.00000 3.56576 2.52649 0.000000 0.000144 0.000215
|
|
0.00000 1.78289 7.58139 0.000000 -0.000122 0.000206
|
|
1.54402 2.67433 10.10826 0.000000 0.000087 0.000362
|
|
1.54402 2.67433 5.05336 -0.000000 -0.000035 0.000393
|
|
1.54402 6.24009 2.52649 0.000000 0.000129 0.000207
|
|
1.54402 9.80586 7.58139 -0.000000 -0.000129 0.000207
|
|
0.00000 5.34865 10.10826 0.000000 0.000089 0.000372
|
|
0.00000 5.34865 5.05336 0.000000 -0.000088 0.000372
|
|
0.00000 8.91441 2.52649 0.000000 0.000143 0.000205
|
|
0.00000 7.13154 7.58139 0.000000 -0.000126 0.000206
|
|
1.54402 8.02298 10.10826 0.000000 0.000088 0.000374
|
|
1.54402 8.02298 5.05336 0.000000 -0.000084 0.000376
|
|
4.63208 0.89144 2.52649 0.000000 -0.000002 0.000198
|
|
4.63208 4.45721 7.58139 0.000000 -0.000128 0.000205
|
|
3.08805 0.00000 10.10826 -0.000000 0.000086 0.000384
|
|
3.08805 0.00000 5.05336 -0.000000 -0.000077 0.000354
|
|
3.08805 3.56576 2.52649 -0.000000 0.000144 0.000215
|
|
3.08805 1.78289 7.58139 0.000000 -0.000122 0.000206
|
|
4.63208 2.67433 10.10826 -0.000000 0.000087 0.000362
|
|
4.63208 2.67433 5.05336 -0.000000 -0.000035 0.000393
|
|
4.63208 6.24009 2.52649 -0.000000 0.000129 0.000207
|
|
4.63208 9.80586 7.58139 0.000000 -0.000129 0.000207
|
|
3.08805 5.34865 10.10826 0.000000 0.000089 0.000372
|
|
3.08805 5.34865 5.05336 -0.000000 -0.000088 0.000372
|
|
3.08805 8.91441 2.52649 -0.000000 0.000143 0.000205
|
|
3.08805 7.13154 7.58139 -0.000000 -0.000126 0.000206
|
|
4.63208 8.02298 10.10826 -0.000000 0.000088 0.000374
|
|
4.63208 8.02298 5.05336 -0.000000 -0.000084 0.000376
|
|
7.72012 0.89144 2.52649 0.000000 -0.000002 0.000198
|
|
7.72012 4.45721 7.58139 -0.000000 -0.000128 0.000205
|
|
6.17610 0.00000 10.10826 0.000000 0.000086 0.000384
|
|
6.17610 0.00000 5.05336 0.000000 -0.000077 0.000354
|
|
6.17610 3.56576 2.52649 0.000000 0.000144 0.000215
|
|
6.17610 1.78289 7.58139 0.000000 -0.000122 0.000206
|
|
7.72012 2.67433 10.10826 0.000000 0.000087 0.000362
|
|
7.72012 2.67433 5.05336 0.000000 -0.000035 0.000393
|
|
7.72012 6.24009 2.52649 0.000000 0.000129 0.000207
|
|
7.72012 9.80586 7.58139 -0.000000 -0.000129 0.000207
|
|
6.17610 5.34865 10.10826 0.000000 0.000089 0.000372
|
|
6.17610 5.34865 5.05336 -0.000000 -0.000088 0.000372
|
|
6.17610 8.91441 2.52649 0.000000 0.000143 0.000205
|
|
6.17610 7.13154 7.58139 0.000000 -0.000126 0.000206
|
|
7.72012 8.02298 10.10826 0.000000 0.000088 0.000374
|
|
7.72012 8.02298 5.05336 0.000000 -0.000084 0.000376
|
|
10.80818 0.89144 2.52649 0.000000 -0.000002 0.000198
|
|
10.80818 4.45721 7.58139 0.000000 -0.000128 0.000205
|
|
9.26415 0.00000 10.10826 0.000000 0.000086 0.000384
|
|
9.26415 0.00000 5.05336 -0.000000 -0.000077 0.000354
|
|
9.26415 3.56576 2.52649 -0.000000 0.000144 0.000215
|
|
9.26415 1.78289 7.58139 0.000000 -0.000122 0.000206
|
|
10.80818 2.67433 10.10826 -0.000000 0.000087 0.000362
|
|
10.80818 2.67433 5.05336 0.000000 -0.000035 0.000393
|
|
10.80818 6.24009 2.52649 0.000000 0.000129 0.000207
|
|
10.80818 9.80586 7.58139 0.000000 -0.000129 0.000207
|
|
9.26415 5.34865 10.10826 -0.000000 0.000089 0.000372
|
|
9.26415 5.34865 5.05336 0.000000 -0.000088 0.000372
|
|
9.26415 8.91441 2.52649 -0.000000 0.000143 0.000205
|
|
9.26415 7.13154 7.58139 -0.000000 -0.000126 0.000206
|
|
10.80818 8.02298 10.10826 -0.000000 0.000088 0.000374
|
|
10.80818 8.02298 5.05336 -0.000000 -0.000084 0.000376
|
|
1.54402 0.89144 4.42750 0.000000 -0.000047 -0.001031
|
|
1.54402 4.45721 9.48240 -0.000000 -0.000058 -0.001028
|
|
0.00000 0.00000 1.89353 -0.000000 -0.000047 0.000472
|
|
0.00000 0.00000 6.94843 -0.000000 0.000094 0.000448
|
|
0.00000 3.56576 4.42750 0.000000 0.000067 -0.001031
|
|
0.00000 1.78289 9.48240 -0.000000 -0.000054 -0.001028
|
|
1.54402 2.67433 1.89353 -0.000000 -0.000042 0.000431
|
|
1.54402 2.67433 6.94843 -0.000000 0.000095 0.000454
|
|
1.54402 6.24009 4.42750 0.000000 0.000060 -0.001030
|
|
1.54402 9.80586 9.48240 -0.000000 -0.000057 -0.001035
|
|
0.00000 5.34865 1.89353 -0.000000 -0.000097 0.000450
|
|
0.00000 5.34865 6.94843 -0.000000 0.000093 0.000452
|
|
0.00000 8.91441 4.42750 0.000000 0.000080 -0.001027
|
|
0.00000 7.13154 9.48240 -0.000000 -0.000058 -0.001031
|
|
1.54402 8.02298 1.89353 -0.000000 -0.000096 0.000451
|
|
1.54402 8.02298 6.94843 -0.000000 0.000093 0.000451
|
|
4.63208 0.89144 4.42750 0.000000 -0.000047 -0.001031
|
|
4.63208 4.45721 9.48240 -0.000000 -0.000058 -0.001028
|
|
3.08805 0.00000 1.89353 0.000000 -0.000047 0.000472
|
|
3.08805 0.00000 6.94843 -0.000000 0.000094 0.000448
|
|
3.08805 3.56576 4.42750 0.000000 0.000067 -0.001031
|
|
3.08805 1.78289 9.48240 -0.000000 -0.000054 -0.001028
|
|
4.63208 2.67433 1.89353 0.000000 -0.000042 0.000431
|
|
4.63208 2.67433 6.94843 -0.000000 0.000095 0.000454
|
|
4.63208 6.24009 4.42750 0.000000 0.000060 -0.001030
|
|
4.63208 9.80586 9.48240 -0.000000 -0.000057 -0.001035
|
|
3.08805 5.34865 1.89353 0.000000 -0.000097 0.000450
|
|
3.08805 5.34865 6.94843 -0.000000 0.000093 0.000452
|
|
3.08805 8.91441 4.42750 0.000000 0.000080 -0.001027
|
|
3.08805 7.13154 9.48240 -0.000000 -0.000058 -0.001031
|
|
4.63208 8.02298 1.89353 0.000000 -0.000096 0.000451
|
|
4.63208 8.02298 6.94843 -0.000000 0.000093 0.000451
|
|
7.72012 0.89144 4.42750 0.000000 -0.000047 -0.001031
|
|
7.72012 4.45721 9.48240 -0.000000 -0.000058 -0.001028
|
|
6.17610 0.00000 1.89353 -0.000000 -0.000047 0.000472
|
|
6.17610 0.00000 6.94843 -0.000000 0.000094 0.000448
|
|
6.17610 3.56576 4.42750 0.000000 0.000067 -0.001031
|
|
6.17610 1.78289 9.48240 -0.000000 -0.000054 -0.001028
|
|
7.72012 2.67433 1.89353 -0.000000 -0.000042 0.000431
|
|
7.72012 2.67433 6.94843 -0.000000 0.000095 0.000454
|
|
7.72012 6.24009 4.42750 0.000000 0.000060 -0.001030
|
|
7.72012 9.80586 9.48240 -0.000000 -0.000057 -0.001035
|
|
6.17610 5.34865 1.89353 -0.000000 -0.000097 0.000450
|
|
6.17610 5.34865 6.94843 -0.000000 0.000093 0.000452
|
|
6.17610 8.91441 4.42750 0.000000 0.000080 -0.001027
|
|
6.17610 7.13154 9.48240 -0.000000 -0.000058 -0.001031
|
|
7.72012 8.02298 1.89353 -0.000000 -0.000096 0.000451
|
|
7.72012 8.02298 6.94843 -0.000000 0.000093 0.000451
|
|
10.80818 0.89144 4.42750 0.000000 -0.000047 -0.001031
|
|
10.80818 4.45721 9.48240 -0.000000 -0.000058 -0.001028
|
|
9.26415 0.00000 1.89353 0.000000 -0.000047 0.000472
|
|
9.26415 0.00000 6.94843 -0.000000 0.000094 0.000448
|
|
9.26415 3.56576 4.42750 0.000000 0.000067 -0.001031
|
|
9.26415 1.78289 9.48240 -0.000000 -0.000054 -0.001028
|
|
10.80818 2.67433 1.89353 -0.000000 -0.000042 0.000431
|
|
10.80818 2.67433 6.94843 -0.000000 0.000095 0.000454
|
|
10.80818 6.24009 4.42750 0.000000 0.000060 -0.001030
|
|
10.80818 9.80586 9.48240 -0.000000 -0.000057 -0.001035
|
|
9.26415 5.34865 1.89353 0.000000 -0.000097 0.000450
|
|
9.26415 5.34865 6.94843 -0.000000 0.000093 0.000452
|
|
9.26415 8.91441 4.42750 0.000000 0.000080 -0.001027
|
|
9.26415 7.13154 9.48240 -0.000000 -0.000058 -0.001031
|
|
10.80818 8.02298 1.89353 0.000000 -0.000096 0.000451
|
|
10.80818 8.02298 6.94843 -0.000000 0.000093 0.000451
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.000000 0.000000 0.004936
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25851559 eV
|
|
|
|
energy without entropy= -964.25851559 energy(sigma->0) = -964.25851559
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1196: real time 0.1197
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
0.59047 0.00000 -0.00000
|
|
0.00000 0.56710 -0.00001
|
|
-0.00000 -0.00001 0.43374
|
|
FORCES: max atom, RMS 0.001037 0.000608
|
|
FORCE total and by dimension 0.006881 0.001035
|
|
Stress total and by dimension 0.926492 0.590472
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 434.4234: real time 435.3796
|
|
LRDIAG: cpu time 2.7527: real time 2.7580
|
|
LRDIIS: cpu time 19.0924: real time 19.1729
|
|
--------------------------------------------
|
|
LOOP: cpu time 456.2686: real time 457.3106
|
|
|
|
free energy TOTEN = -2838.26993363 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 434.5463: real time 435.6308
|
|
LRDIAG: cpu time 2.7531: real time 2.7557
|
|
LRDIIS: cpu time 11.6124: real time 11.6569
|
|
--------------------------------------------
|
|
LOOP: cpu time 448.9117: real time 450.0433
|
|
|
|
free energy TOTEN = -1861.62731285 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 433.9801: real time 435.0715
|
|
LRDIAG: cpu time 1.9596: real time 1.9611
|
|
LRDIIS: cpu time 12.0056: real time 12.0177
|
|
--------------------------------------------
|
|
LOOP: cpu time 447.9454: real time 449.0503
|
|
|
|
free energy TOTEN = -1865.76290042 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9572: real time 1.9585
|
|
LRDIIS: cpu time 12.5092: real time 12.5758
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.4664: real time 14.5343
|
|
|
|
free energy TOTEN = -1865.96643685 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9300: real time 1.9314
|
|
LRDIIS: cpu time 12.7399: real time 12.7525
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.6699: real time 14.6838
|
|
|
|
free energy TOTEN = -1865.97761956 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9598: real time 1.9611
|
|
LRDIIS: cpu time 13.3514: real time 13.4184
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.3112: real time 15.3795
|
|
|
|
free energy TOTEN = -1865.97846171 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9328: real time 1.9342
|
|
LRDIIS: cpu time 14.0494: real time 14.0633
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.9822: real time 15.9974
|
|
|
|
free energy TOTEN = -1865.97854231 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9577: real time 1.9592
|
|
LRDIIS: cpu time 14.7131: real time 14.7821
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.6709: real time 16.7413
|
|
|
|
free energy TOTEN = -1865.97836458 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9332: real time 1.9346
|
|
LRDIIS: cpu time 15.4497: real time 15.4653
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.3829: real time 17.3999
|
|
|
|
free energy TOTEN = -1865.97820209 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 432.3205: real time 432.9849
|
|
LRDIAG: cpu time 2.7256: real time 2.7278
|
|
LRDIIS: cpu time 19.1928: real time 19.2129
|
|
--------------------------------------------
|
|
LOOP: cpu time 454.2389: real time 454.9256
|
|
|
|
free energy TOTEN = -2799.65307078 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 431.9553: real time 432.3661
|
|
LRDIAG: cpu time 2.7531: real time 2.7589
|
|
LRDIIS: cpu time 11.5815: real time 11.5983
|
|
--------------------------------------------
|
|
LOOP: cpu time 446.2898: real time 446.7233
|
|
|
|
free energy TOTEN = -1860.71912672 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 431.8581: real time 432.1845
|
|
LRDIAG: cpu time 1.9176: real time 1.9188
|
|
LRDIIS: cpu time 12.0189: real time 12.0309
|
|
--------------------------------------------
|
|
LOOP: cpu time 445.7946: real time 446.1341
|
|
|
|
free energy TOTEN = -1864.85978846 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9134: real time 1.9146
|
|
LRDIIS: cpu time 12.5279: real time 12.5405
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.4412: real time 14.4551
|
|
|
|
free energy TOTEN = -1865.05082248 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9177: real time 1.9190
|
|
LRDIIS: cpu time 12.7926: real time 12.8054
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.7104: real time 14.7244
|
|
|
|
free energy TOTEN = -1865.05692360 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9171: real time 1.9183
|
|
LRDIIS: cpu time 13.3942: real time 13.4078
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.3113: real time 15.3262
|
|
|
|
free energy TOTEN = -1865.05782213 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9170: real time 1.9183
|
|
LRDIIS: cpu time 14.0236: real time 14.0377
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.9405: real time 15.9559
|
|
|
|
free energy TOTEN = -1865.05817496 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9159: real time 1.9172
|
|
LRDIIS: cpu time 14.6785: real time 14.6935
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.5944: real time 16.6106
|
|
|
|
free energy TOTEN = -1865.05830772 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9176: real time 1.9189
|
|
LRDIIS: cpu time 15.4864: real time 15.5010
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.4040: real time 17.4199
|
|
|
|
free energy TOTEN = -1865.05841883 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 431.3364: real time 431.6969
|
|
LRDIAG: cpu time 2.7314: real time 2.7334
|
|
LRDIIS: cpu time 19.3338: real time 19.3543
|
|
--------------------------------------------
|
|
LOOP: cpu time 453.4017: real time 453.7846
|
|
|
|
free energy TOTEN = -2789.87452539 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 432.0351: real time 432.3947
|
|
LRDIAG: cpu time 2.7203: real time 2.7224
|
|
LRDIIS: cpu time 11.5962: real time 11.6082
|
|
--------------------------------------------
|
|
LOOP: cpu time 446.3516: real time 446.7252
|
|
|
|
free energy TOTEN = -1873.34680924 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 432.1460: real time 432.5101
|
|
LRDIAG: cpu time 1.9146: real time 1.9160
|
|
LRDIIS: cpu time 12.0257: real time 12.0386
|
|
--------------------------------------------
|
|
LOOP: cpu time 446.0863: real time 446.4646
|
|
|
|
free energy TOTEN = -1877.36256853 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9081: real time 1.9094
|
|
LRDIIS: cpu time 12.5776: real time 12.5903
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.4857: real time 14.4998
|
|
|
|
free energy TOTEN = -1877.34802208 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9156: real time 1.9169
|
|
LRDIIS: cpu time 12.8315: real time 12.8446
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.7470: real time 14.7615
|
|
|
|
free energy TOTEN = -1877.42031504 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9131: real time 1.9144
|
|
LRDIIS: cpu time 13.3141: real time 13.3277
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.2272: real time 15.2421
|
|
|
|
free energy TOTEN = -1877.35532517 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9136: real time 1.9150
|
|
LRDIIS: cpu time 13.9728: real time 13.9870
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.8864: real time 15.9019
|
|
|
|
free energy TOTEN = -1877.31616070 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9137: real time 1.9150
|
|
LRDIIS: cpu time 14.5229: real time 14.5377
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.4365: real time 16.4527
|
|
|
|
free energy TOTEN = -1877.30003849 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9143: real time 1.9157
|
|
LRDIIS: cpu time 15.3684: real time 15.3849
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.2827: real time 17.3006
|
|
|
|
free energy TOTEN = -1877.36603513 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 2.3046: real time 2.3068
|
|
HAMIL1: cpu time 4.8423: real time 4.8467
|
|
LRDIAG: cpu time 2.0689: real time 2.0704
|
|
LRDIIS: cpu time 13.3829: real time 13.3969
|
|
LRDIAG: cpu time 2.7292: real time 2.7312
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.3280: real time 25.3521
|
|
|
|
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 = -22.47858704
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47858704 eV
|
|
|
|
energy without entropy = -22.47858704
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2995: real time 2.3018
|
|
HAMIL1: cpu time 4.8359: real time 4.8406
|
|
LRDIAG: cpu time 2.0698: real time 2.0713
|
|
LRDIIS: cpu time 11.8042: real time 11.8165
|
|
LRDIAG: cpu time 2.7302: real time 2.7323
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.7396: real time 23.7626
|
|
|
|
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 = -23.06670477
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06670477 eV
|
|
|
|
energy without entropy = -23.06670477
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2877: real time 2.2900
|
|
HAMIL1: cpu time 4.8384: real time 4.8429
|
|
LRDIAG: cpu time 2.0687: real time 2.0703
|
|
LRDIIS: cpu time 12.0211: real time 12.0334
|
|
LRDIAG: cpu time 1.9763: real time 1.9776
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.1923: real time 23.2143
|
|
|
|
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 = -23.07586121
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07586121 eV
|
|
|
|
energy without entropy = -23.07586121
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2887: real time 2.2909
|
|
HAMIL1: cpu time 4.8426: real time 4.8470
|
|
LRDIAG: cpu time 2.0689: real time 2.0704
|
|
LRDIIS: cpu time 12.3053: real time 12.3178
|
|
LRDIAG: cpu time 1.9232: real time 1.9245
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.4289: real time 23.4507
|
|
|
|
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 = -23.07626372
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07626372 eV
|
|
|
|
energy without entropy = -23.07626372
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2782: real time 2.2803
|
|
HAMIL1: cpu time 4.8444: real time 4.8491
|
|
LRDIAG: cpu time 2.0670: real time 2.0684
|
|
LRDIIS: cpu time 12.5397: real time 12.5525
|
|
LRDIAG: cpu time 1.9236: real time 1.9248
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.6529: real time 23.6753
|
|
|
|
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 = -23.07629226
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07629226 eV
|
|
|
|
energy without entropy = -23.07629226
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2896: real time 2.2917
|
|
HAMIL1: cpu time 4.8453: real time 4.8498
|
|
LRDIAG: cpu time 2.0679: real time 2.0693
|
|
LRDIIS: cpu time 12.9531: real time 12.9661
|
|
LRDIAG: cpu time 1.9304: real time 1.9316
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.0864: real time 24.1087
|
|
|
|
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 = -23.07629369
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07629369 eV
|
|
|
|
energy without entropy = -23.07629369
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
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POT+DIJ: cpu time 2.3084: real time 2.3105
|
|
HAMIL1: cpu time 4.8704: real time 4.8746
|
|
LRDIAG: cpu time 2.1155: real time 2.1169
|
|
LRDIIS: cpu time 13.2673: real time 13.2795
|
|
LRDIAG: cpu time 1.9206: real time 1.9218
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.4823: real time 24.5034
|
|
|
|
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 = -23.07629509
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07629509 eV
|
|
|
|
energy without entropy = -23.07629509
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2907: real time 2.2928
|
|
HAMIL1: cpu time 4.8505: real time 4.8547
|
|
LRDIAG: cpu time 2.0690: real time 2.0706
|
|
LRDIIS: cpu time 13.3988: real time 13.4116
|
|
LRDIAG: cpu time 1.9184: real time 1.9196
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.5275: real time 24.5494
|
|
|
|
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 = -23.07629690
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07629690 eV
|
|
|
|
energy without entropy = -23.07629690
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.151 -0.000 -0.000
|
|
dielectric tensor component 1 : 7.252 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3084: real time 2.3108
|
|
HAMIL1: cpu time 4.8510: real time 4.8551
|
|
LRDIAG: cpu time 2.0634: real time 2.0649
|
|
LRDIIS: cpu time 13.4920: real time 13.5050
|
|
LRDIAG: cpu time 2.7244: real time 2.7263
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.4393: real time 25.4621
|
|
|
|
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 = -22.47141017
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47141017 eV
|
|
|
|
energy without entropy = -22.47141017
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2944: real time 2.2964
|
|
HAMIL1: cpu time 4.8802: real time 4.8844
|
|
LRDIAG: cpu time 2.0658: real time 2.0671
|
|
LRDIIS: cpu time 11.8323: real time 11.8436
|
|
LRDIAG: cpu time 2.7264: real time 2.7283
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.7992: real time 23.8199
|
|
|
|
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 = -23.05292280
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05292280 eV
|
|
|
|
energy without entropy = -23.05292280
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2952: real time 2.2971
|
|
HAMIL1: cpu time 4.8528: real time 4.8571
|
|
LRDIAG: cpu time 2.1988: real time 2.2004
|
|
LRDIIS: cpu time 12.1692: real time 12.1809
|
|
LRDIAG: cpu time 2.1402: real time 2.1415
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.6562: real time 23.6772
|
|
|
|
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 = -23.06192941
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06192941 eV
|
|
|
|
energy without entropy = -23.06192941
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2975: real time 2.2994
|
|
HAMIL1: cpu time 4.8526: real time 4.8568
|
|
LRDIAG: cpu time 2.0653: real time 2.0666
|
|
LRDIIS: cpu time 12.3180: real time 12.3295
|
|
LRDIAG: cpu time 1.9149: real time 1.9163
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.4485: real time 23.4686
|
|
|
|
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 = -23.06232368
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06232368 eV
|
|
|
|
energy without entropy = -23.06232368
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3004: real time 2.3025
|
|
HAMIL1: cpu time 4.8524: real time 4.8565
|
|
LRDIAG: cpu time 2.0626: real time 2.0642
|
|
LRDIIS: cpu time 12.5691: real time 12.5813
|
|
LRDIAG: cpu time 1.9222: real time 1.9235
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.7068: real time 23.7279
|
|
|
|
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 = -23.06235404
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06235404 eV
|
|
|
|
energy without entropy = -23.06235404
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3131: real time 2.3151
|
|
HAMIL1: cpu time 4.8494: real time 4.8535
|
|
LRDIAG: cpu time 2.0649: real time 2.0663
|
|
LRDIIS: cpu time 12.9588: real time 12.9710
|
|
LRDIAG: cpu time 1.9158: real time 1.9171
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.1020: real time 24.1229
|
|
|
|
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 = -23.06235496
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06235496 eV
|
|
|
|
energy without entropy = -23.06235496
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3086: real time 2.3105
|
|
HAMIL1: cpu time 4.8526: real time 4.8567
|
|
LRDIAG: cpu time 2.0857: real time 2.0872
|
|
LRDIIS: cpu time 13.3616: real time 13.3744
|
|
LRDIAG: cpu time 1.9156: real time 1.9168
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.5242: real time 24.5456
|
|
|
|
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 = -23.06235660
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06235660 eV
|
|
|
|
energy without entropy = -23.06235660
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3024: real time 2.3044
|
|
HAMIL1: cpu time 4.8519: real time 4.8562
|
|
LRDIAG: cpu time 2.0724: real time 2.0738
|
|
LRDIIS: cpu time 13.4674: real time 13.4805
|
|
LRDIAG: cpu time 1.9199: real time 1.9212
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.6142: real time 24.6362
|
|
|
|
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 = -23.06235919
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06235919 eV
|
|
|
|
energy without entropy = -23.06235919
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 46.123 -0.000
|
|
dielectric tensor component 2 : -0.000 7.248 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3058: real time 2.3077
|
|
HAMIL1: cpu time 4.8519: real time 4.8560
|
|
LRDIAG: cpu time 2.0724: real time 2.0738
|
|
LRDIIS: cpu time 13.5612: real time 13.5744
|
|
LRDIAG: cpu time 2.7361: real time 2.7380
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.5275: real time 25.5500
|
|
|
|
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 = -23.41721784
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41721784 eV
|
|
|
|
energy without entropy = -23.41721784
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2929: real time 2.2947
|
|
HAMIL1: cpu time 4.8526: real time 4.8569
|
|
LRDIAG: cpu time 2.0754: real time 2.0768
|
|
LRDIIS: cpu time 11.8741: real time 11.8860
|
|
LRDIAG: cpu time 2.9286: real time 2.9306
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.0238: real time 24.0451
|
|
|
|
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 = -24.13106839
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13106839 eV
|
|
|
|
energy without entropy = -24.13106839
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2920: real time 2.2939
|
|
HAMIL1: cpu time 4.8661: real time 4.8704
|
|
LRDIAG: cpu time 2.3130: real time 2.3144
|
|
LRDIIS: cpu time 12.0968: real time 12.1084
|
|
LRDIAG: cpu time 1.9242: real time 1.9254
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.4921: real time 23.5125
|
|
|
|
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 = -24.14184055
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14184055 eV
|
|
|
|
energy without entropy = -24.14184055
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2953: real time 2.2972
|
|
HAMIL1: cpu time 4.8511: real time 4.8552
|
|
LRDIAG: cpu time 2.0758: real time 2.0773
|
|
LRDIIS: cpu time 12.3134: real time 12.3255
|
|
LRDIAG: cpu time 1.9235: real time 1.9248
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.4591: real time 23.4801
|
|
|
|
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 = -24.14226270
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14226270 eV
|
|
|
|
energy without entropy = -24.14226270
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2910: real time 2.2931
|
|
HAMIL1: cpu time 4.8534: real time 4.8577
|
|
LRDIAG: cpu time 2.0744: real time 2.0758
|
|
LRDIIS: cpu time 12.5236: real time 12.5360
|
|
LRDIAG: cpu time 1.9237: real time 1.9249
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.6661: real time 23.6876
|
|
|
|
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 = -24.14229084
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14229084 eV
|
|
|
|
energy without entropy = -24.14229084
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2836: real time 2.2857
|
|
HAMIL1: cpu time 4.8519: real time 4.8567
|
|
LRDIAG: cpu time 2.0756: real time 2.0772
|
|
LRDIIS: cpu time 12.9626: real time 12.9754
|
|
LRDIAG: cpu time 1.9781: real time 1.9794
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.1519: real time 24.1744
|
|
|
|
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 = -24.14229194
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14229194 eV
|
|
|
|
energy without entropy = -24.14229194
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2923: real time 2.2947
|
|
HAMIL1: cpu time 4.8530: real time 4.8576
|
|
LRDIAG: cpu time 2.0769: real time 2.0782
|
|
LRDIIS: cpu time 13.2978: real time 13.3106
|
|
LRDIAG: cpu time 1.9239: real time 1.9251
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.4440: real time 24.4664
|
|
|
|
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 = -24.14229504
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14229504 eV
|
|
|
|
energy without entropy = -24.14229504
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2891: real time 2.2912
|
|
HAMIL1: cpu time 4.8531: real time 4.8574
|
|
LRDIAG: cpu time 2.0754: real time 2.0768
|
|
LRDIIS: cpu time 13.3459: real time 13.3590
|
|
LRDIAG: cpu time 1.9250: real time 1.9263
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.4886: real time 24.5107
|
|
|
|
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 = -24.14229821
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14229821 eV
|
|
|
|
energy without entropy = -24.14229821
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.281
|
|
dielectric tensor component 3 : -0.000 -0.000 7.540
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.251547 -0.000036 -0.000001
|
|
-0.000036 7.247732 -0.000026
|
|
-0.000002 -0.000014 7.540119
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3115: real time 2.3134
|
|
HAMIL1: cpu time 4.8496: real time 4.8538
|
|
LRDIAG: cpu time 2.0664: real time 2.0678
|
|
LRDIIS: cpu time 13.4144: real time 13.4279
|
|
LRDIAG: cpu time 2.7281: real time 2.7301
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.3700: real time 25.3932
|
|
|
|
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 = -22.47858704
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47858704 eV
|
|
|
|
energy without entropy = -22.47858704
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2931: real time 2.2951
|
|
HAMIL1: cpu time 4.8499: real time 4.8543
|
|
LRDIAG: cpu time 2.0700: real time 2.0714
|
|
LRDIIS: cpu time 11.8402: real time 11.8520
|
|
LRDIAG: cpu time 2.7272: real time 2.7292
|
|
MIXING: cpu time 0.0269: real time 0.0270
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.1746: real time 25.1972
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69583E+00 rms(broyden)= 0.69572E+00
|
|
rms(prec ) = 0.82025E+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 = -23.06670477
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06670477 eV
|
|
|
|
energy without entropy = -23.06670477
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2690: real time 2.2709
|
|
HAMIL1: cpu time 4.8524: real time 4.8567
|
|
LRDIAG: cpu time 2.0682: real time 2.0697
|
|
LRDIIS: cpu time 11.9898: real time 12.0017
|
|
LRDIAG: cpu time 1.9189: real time 1.9202
|
|
MIXING: cpu time 0.0284: real time 0.0284
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.4956: real time 24.5175
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41091E+00 rms(broyden)= 0.41090E+00
|
|
rms(prec ) = 0.47813E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3590
|
|
2.3590
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43830214
|
|
-V(xc)+E(xc) XCENC = 0.25231764
|
|
PAW double counting = 1.95105844 -1.94889926
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23284751
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41667283 eV
|
|
|
|
energy without entropy = -22.41667283
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2671: real time 2.2693
|
|
HAMIL1: cpu time 4.8503: real time 4.8547
|
|
LRDIAG: cpu time 2.0691: real time 2.0705
|
|
LRDIIS: cpu time 12.1059: real time 12.1182
|
|
LRDIAG: cpu time 1.9185: real time 1.9198
|
|
MIXING: cpu time 0.0285: real time 0.0286
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.6077: real time 24.6303
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64077E-01 rms(broyden)= 0.64075E-01
|
|
rms(prec ) = 0.72799E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2196
|
|
2.0633 2.3759
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33006484
|
|
-V(xc)+E(xc) XCENC = 1.41701388
|
|
PAW double counting = 10.44171920 -10.42839542
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.42583053
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.32555771 eV
|
|
|
|
energy without entropy = -22.32555771
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2649: real time 2.2668
|
|
HAMIL1: cpu time 4.8508: real time 4.8555
|
|
LRDIAG: cpu time 2.0702: real time 2.0717
|
|
LRDIIS: cpu time 12.1934: real time 12.2056
|
|
LRDIAG: cpu time 1.9829: real time 1.9842
|
|
MIXING: cpu time 0.0291: real time 0.0292
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.7602: real time 24.7828
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76466E-02 rms(broyden)= 0.76456E-02
|
|
rms(prec ) = 0.83555E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0219
|
|
1.5012 2.4729 2.0915
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40517365
|
|
-V(xc)+E(xc) XCENC = 1.54775918
|
|
PAW double counting = 10.34779904 -10.33231749
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51954404
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36147696 eV
|
|
|
|
energy without entropy = -22.36147696
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2758: real time 2.2778
|
|
HAMIL1: cpu time 4.8516: real time 4.8560
|
|
LRDIAG: cpu time 2.0670: real time 2.0684
|
|
LRDIIS: cpu time 12.5610: real time 12.5740
|
|
LRDIAG: cpu time 1.9286: real time 1.9301
|
|
MIXING: cpu time 0.0289: real time 0.0290
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.0912: real time 25.1145
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37119E-02 rms(broyden)= 0.37116E-02
|
|
rms(prec ) = 0.39831E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1200
|
|
1.0578 3.0511 1.8670 2.5041
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41833471
|
|
-V(xc)+E(xc) XCENC = 1.56178342
|
|
PAW double counting = 10.14558429 -10.13014248
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52546211
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36657159 eV
|
|
|
|
energy without entropy = -22.36657159
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2745: real time 2.2766
|
|
HAMIL1: cpu time 4.8564: real time 4.8609
|
|
LRDIAG: cpu time 2.0846: real time 2.0861
|
|
LRDIIS: cpu time 12.5736: real time 12.5858
|
|
LRDIAG: cpu time 1.9206: real time 1.9219
|
|
MIXING: cpu time 0.0302: real time 0.0302
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.1083: real time 25.1309
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76791E-03 rms(broyden)= 0.76779E-03
|
|
rms(prec ) = 0.90271E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8671
|
|
2.8476 2.4398 1.9713 1.1580 0.9188
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42159168
|
|
-V(xc)+E(xc) XCENC = 1.56816194
|
|
PAW double counting = 9.94321406 -9.92786657
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53192953
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37001179 eV
|
|
|
|
energy without entropy = -22.37001179
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2723: real time 2.2743
|
|
HAMIL1: cpu time 4.8502: real time 4.8544
|
|
LRDIAG: cpu time 2.0686: real time 2.0700
|
|
LRDIIS: cpu time 12.8366: real time 12.8494
|
|
LRDIAG: cpu time 1.9427: real time 1.9441
|
|
MIXING: cpu time 0.0191: real time 0.0192
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.4084: real time 25.4312
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20072E-03 rms(broyden)= 0.20068E-03
|
|
rms(prec ) = 0.23463E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8894
|
|
2.9078 2.4531 2.0112 2.0112 0.9767 0.9767
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42424118
|
|
-V(xc)+E(xc) XCENC = 1.56885866
|
|
PAW double counting = 9.96880294 -9.95344674
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52982555
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36985187 eV
|
|
|
|
energy without entropy = -22.36985187
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2724: real time 2.2743
|
|
HAMIL1: cpu time 4.8674: real time 4.8715
|
|
LRDIAG: cpu time 2.0699: real time 2.0714
|
|
LRDIIS: cpu time 13.1196: real time 13.1327
|
|
LRDIAG: cpu time 1.9186: real time 1.9199
|
|
MIXING: cpu time 0.0193: real time 0.0193
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.6365: real time 25.6595
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43398E-04 rms(broyden)= 0.43387E-04
|
|
rms(prec ) = 0.49325E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8236
|
|
2.8877 2.5046 2.3207 1.9114 1.1934 1.0182 0.9288
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42382590
|
|
-V(xc)+E(xc) XCENC = 1.56882895
|
|
PAW double counting = 9.97124998 -9.95588364
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53028243
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36991304 eV
|
|
|
|
energy without entropy = -22.36991304
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2743: real time 2.2762
|
|
HAMIL1: cpu time 4.8511: real time 4.8554
|
|
LRDIAG: cpu time 2.0708: real time 2.0724
|
|
LRDIIS: cpu time 13.8361: real time 13.8500
|
|
LRDIAG: cpu time 1.9655: real time 1.9668
|
|
MIXING: cpu time 0.0199: real time 0.0199
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.3885: real time 26.4125
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19892E-04 rms(broyden)= 0.19891E-04
|
|
rms(prec ) = 0.21506E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8745
|
|
2.9347 2.6998 2.4522 2.1381 1.8625 1.0022 0.9530 0.9530
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42383144
|
|
-V(xc)+E(xc) XCENC = 1.56880562
|
|
PAW double counting = 9.97120112 -9.95583564
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53025724
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36991758 eV
|
|
|
|
energy without entropy = -22.36991758
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2749: real time 2.2768
|
|
HAMIL1: cpu time 4.8503: real time 4.8549
|
|
LRDIAG: cpu time 2.0713: real time 2.0727
|
|
LRDIIS: cpu time 14.4026: real time 14.4169
|
|
LRDIAG: cpu time 1.9194: real time 1.9208
|
|
MIXING: cpu time 0.0208: real time 0.0208
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.9092: real time 26.9339
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65759E-05 rms(broyden)= 0.65753E-05
|
|
rms(prec ) = 0.79436E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7817
|
|
2.9261 2.7457 2.4477 2.1524 1.9077 1.0285 1.0285 0.9513 0.8476
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42381475
|
|
-V(xc)+E(xc) XCENC = 1.56881193
|
|
PAW double counting = 9.97227799 -9.95691131
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53028434
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36992050 eV
|
|
|
|
energy without entropy = -22.36992050
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2683: real time 2.2703
|
|
HAMIL1: cpu time 4.8511: real time 4.8556
|
|
LRDIAG: cpu time 2.0682: real time 2.0696
|
|
LRDIIS: cpu time 15.0768: real time 15.0921
|
|
LRDIAG: cpu time 1.9202: real time 1.9215
|
|
MIXING: cpu time 0.0212: real time 0.0212
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.5750: real time 27.6004
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15499E-05 rms(broyden)= 0.15496E-05
|
|
rms(prec ) = 0.17273E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7111
|
|
2.9351 2.7244 2.4384 2.1576 1.8965 1.1249 1.1249 0.9211 0.8940 0.8940
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42382286
|
|
-V(xc)+E(xc) XCENC = 1.56881206
|
|
PAW double counting = 9.97224452 -9.95687805
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53027603
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36992037 eV
|
|
|
|
energy without entropy = -22.36992037
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2666: real time 2.2687
|
|
HAMIL1: cpu time 4.8494: real time 4.8537
|
|
LRDIAG: cpu time 2.0699: real time 2.0715
|
|
LRDIIS: cpu time 15.5715: real time 15.5875
|
|
LRDIAG: cpu time 1.9198: real time 1.9210
|
|
MIXING: cpu time 0.0331: real time 0.0331
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.1400: real time 28.1663
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12155E-05 rms(broyden)= 0.12154E-05
|
|
rms(prec ) = 0.14081E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6740
|
|
2.9466 2.7331 2.4388 2.1845 1.8752 1.5877 1.1136 0.9633 0.9633 0.9294
|
|
0.6780
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42382381
|
|
-V(xc)+E(xc) XCENC = 1.56881249
|
|
PAW double counting = 9.97222158 -9.95685516
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53027563
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36992052 eV
|
|
|
|
energy without entropy = -22.36992052
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2679: real time 2.2700
|
|
HAMIL1: cpu time 4.8510: real time 4.8555
|
|
LRDIAG: cpu time 2.0697: real time 2.0711
|
|
LRDIIS: cpu time 15.9366: real time 15.9530
|
|
LRDIAG: cpu time 1.9194: real time 1.9207
|
|
MIXING: cpu time 0.0340: real time 0.0340
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.4483: real time 28.4752
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.56445E-06 rms(broyden)= 0.56438E-06
|
|
rms(prec ) = 0.62791E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6324
|
|
2.9473 2.7478 2.4357 2.2230 1.8666 1.8666 1.1008 0.9952 0.9952 0.9356
|
|
0.8341 0.6406
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42382518
|
|
-V(xc)+E(xc) XCENC = 1.56881278
|
|
PAW double counting = 9.97222365 -9.95685723
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53027450
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36992049 eV
|
|
|
|
energy without entropy = -22.36992049
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.341 -0.000 -0.000
|
|
dielectric tensor component 1 : 7.006 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0125: real time 0.0125
|
|
FORNL : cpu time 5.6576: real time 5.6613
|
|
STRESS: cpu time 11.2148: real time 11.2255
|
|
FORCOR: cpu time 0.0335: real time 0.0335
|
|
OFIELD: cpu time 0.0024: real time 0.0024
|
|
FORLOC: cpu time 0.0132: real time 0.0132
|
|
FORNL : cpu time 5.6698: real time 5.6735
|
|
STRESS: cpu time 11.2258: real time 11.2353
|
|
FORCOR: cpu time 0.0335: real time 0.0335
|
|
OFIELD: cpu time 0.0024: real time 0.0024
|
|
FORNLD: cpu time 505.4431: real time 505.9041
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00196 0.00064 48.55911 ( -0.00002 0.00000 1.91300)
|
|
0.00067 0.00032 -0.00038 ( 0.00000 -0.00002 0.00000)
|
|
48.55907 -0.00038 0.00113 ( 1.91300 0.00000 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00002 0.00001 0.58240
|
|
0.00001 0.00000 -0.00000
|
|
0.58240 -0.00000 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.52649 2.66984 0.00008 0.00003 ( 0.21283 4.00000)
|
|
1.54402 4.45721 7.58139 2.66989 -0.00003 -0.00007 ( 0.21283 4.00000)
|
|
0.00000 0.00000 10.10826 2.67760 0.00001 -0.00001 ( 0.21277 4.00000)
|
|
0.00000 0.00000 5.05336 2.67763 0.00006 -0.00001 ( 0.21277 4.00000)
|
|
0.00000 3.56576 2.52649 2.66989 0.00000 0.00004 ( 0.21283 4.00000)
|
|
0.00000 1.78289 7.58139 2.66992 -0.00008 -0.00002 ( 0.21283 4.00000)
|
|
1.54402 2.67433 10.10826 2.67753 0.00000 0.00003 ( 0.21277 4.00000)
|
|
1.54402 2.67433 5.05336 2.67758 -0.00008 -0.00001 ( 0.21277 4.00000)
|
|
1.54402 6.24009 2.52649 2.66990 0.00007 0.00009 ( 0.21283 4.00000)
|
|
1.54402 9.80586 7.58139 2.66987 -0.00005 -0.00003 ( 0.21283 4.00000)
|
|
0.00000 5.34865 10.10826 2.67752 0.00001 -0.00001 ( 0.21277 4.00000)
|
|
0.00000 5.34865 5.05336 2.67754 0.00001 0.00003 ( 0.21277 4.00000)
|
|
0.00000 8.91441 2.52649 2.66992 0.00004 0.00000 ( 0.21283 4.00000)
|
|
0.00000 7.13154 7.58139 2.66989 -0.00004 -0.00011 ( 0.21283 4.00000)
|
|
1.54402 8.02298 10.10826 2.67756 0.00005 0.00001 ( 0.21277 4.00000)
|
|
1.54402 8.02298 5.05336 2.67759 0.00003 -0.00003 ( 0.21277 4.00000)
|
|
4.63208 0.89144 2.52649 2.66984 0.00007 0.00002 ( 0.21283 4.00000)
|
|
4.63208 4.45721 7.58139 2.66993 -0.00001 0.00001 ( 0.21283 4.00000)
|
|
3.08805 0.00000 10.10826 2.67754 -0.00000 0.00006 ( 0.21277 4.00000)
|
|
3.08805 0.00000 5.05336 2.67752 -0.00003 -0.00007 ( 0.21277 4.00000)
|
|
3.08805 3.56576 2.52649 2.66989 0.00006 -0.00005 ( 0.21283 4.00000)
|
|
3.08805 1.78289 7.58139 2.66981 -0.00003 -0.00005 ( 0.21283 4.00000)
|
|
4.63208 2.67433 10.10826 2.67759 -0.00001 0.00007 ( 0.21277 4.00000)
|
|
4.63208 2.67433 5.05336 2.67755 0.00005 -0.00006 ( 0.21277 4.00000)
|
|
4.63208 6.24009 2.52649 2.66989 0.00002 0.00003 ( 0.21283 4.00000)
|
|
4.63208 9.80586 7.58139 2.66986 -0.00002 0.00001 ( 0.21283 4.00000)
|
|
3.08805 5.34865 10.10826 2.67757 0.00004 0.00003 ( 0.21277 4.00000)
|
|
3.08805 5.34865 5.05336 2.67755 -0.00001 0.00006 ( 0.21277 4.00000)
|
|
3.08805 8.91441 2.52649 2.66990 0.00004 0.00009 ( 0.21283 4.00000)
|
|
3.08805 7.13154 7.58139 2.66985 -0.00002 -0.00006 ( 0.21283 4.00000)
|
|
4.63208 8.02298 10.10826 2.67756 -0.00005 0.00004 ( 0.21277 4.00000)
|
|
4.63208 8.02298 5.05336 2.67754 -0.00001 -0.00005 ( 0.21277 4.00000)
|
|
7.72012 0.89144 2.52649 2.66987 0.00002 0.00003 ( 0.21283 4.00000)
|
|
7.72012 4.45721 7.58139 2.66991 0.00000 -0.00005 ( 0.21283 4.00000)
|
|
6.17610 0.00000 10.10826 2.67755 0.00005 0.00009 ( 0.21277 4.00000)
|
|
6.17610 0.00000 5.05336 2.67762 -0.00001 -0.00002 ( 0.21277 4.00000)
|
|
6.17610 3.56576 2.52649 2.66986 -0.00000 0.00001 ( 0.21283 4.00000)
|
|
6.17610 1.78289 7.58139 2.66988 -0.00004 -0.00002 ( 0.21283 4.00000)
|
|
7.72012 2.67433 10.10826 2.67754 0.00001 0.00004 ( 0.21277 4.00000)
|
|
7.72012 2.67433 5.05336 2.67757 -0.00004 -0.00010 ( 0.21277 4.00000)
|
|
7.72012 6.24009 2.52649 2.66987 0.00004 0.00003 ( 0.21283 4.00000)
|
|
7.72012 9.80586 7.58139 2.66995 -0.00002 -0.00007 ( 0.21283 4.00000)
|
|
6.17610 5.34865 10.10826 2.67758 0.00004 0.00002 ( 0.21277 4.00000)
|
|
6.17610 5.34865 5.05336 2.67759 0.00004 -0.00006 ( 0.21277 4.00000)
|
|
6.17610 8.91441 2.52649 2.66990 0.00009 0.00003 ( 0.21283 4.00000)
|
|
6.17610 7.13154 7.58139 2.66983 0.00002 0.00000 ( 0.21283 4.00000)
|
|
7.72012 8.02298 10.10826 2.67755 0.00002 -0.00000 ( 0.21277 4.00000)
|
|
7.72012 8.02298 5.05336 2.67754 -0.00003 -0.00001 ( 0.21277 4.00000)
|
|
10.80818 0.89144 2.52649 2.66991 0.00000 0.00008 ( 0.21283 4.00000)
|
|
10.80818 4.45721 7.58139 2.66990 0.00001 -0.00000 ( 0.21283 4.00000)
|
|
9.26415 0.00000 10.10826 2.67756 0.00004 0.00003 ( 0.21277 4.00000)
|
|
9.26415 0.00000 5.05336 2.67757 0.00004 0.00001 ( 0.21277 4.00000)
|
|
9.26415 3.56576 2.52649 2.66989 -0.00001 0.00004 ( 0.21283 4.00000)
|
|
9.26415 1.78289 7.58139 2.66985 -0.00010 0.00002 ( 0.21283 4.00000)
|
|
10.80818 2.67433 10.10826 2.67758 0.00000 -0.00000 ( 0.21277 4.00000)
|
|
10.80818 2.67433 5.05336 2.67752 -0.00006 -0.00007 ( 0.21277 4.00000)
|
|
10.80818 6.24009 2.52649 2.66983 0.00007 -0.00000 ( 0.21283 4.00000)
|
|
10.80818 9.80586 7.58139 2.66986 0.00005 -0.00009 ( 0.21283 4.00000)
|
|
9.26415 5.34865 10.10826 2.67756 -0.00004 0.00000 ( 0.21277 4.00000)
|
|
9.26415 5.34865 5.05336 2.67752 0.00004 -0.00004 ( 0.21277 4.00000)
|
|
9.26415 8.91441 2.52649 2.66987 0.00007 -0.00001 ( 0.21283 4.00000)
|
|
9.26415 7.13154 7.58139 2.66989 0.00001 -0.00007 ( 0.21283 4.00000)
|
|
10.80818 8.02298 10.10826 2.67756 0.00005 0.00006 ( 0.21277 4.00000)
|
|
10.80818 8.02298 5.05336 2.67755 -0.00001 -0.00006 ( 0.21277 4.00000)
|
|
1.54402 0.89144 4.42750 -2.69478 0.00008 0.00007 ( -0.08974 4.00000)
|
|
1.54402 4.45721 9.48240 -2.69466 -0.00010 -0.00007 ( -0.08974 4.00000)
|
|
0.00000 0.00000 1.89353 -2.64981 0.00010 0.00004 ( -0.08957 4.00000)
|
|
0.00000 0.00000 6.94843 -2.64978 0.00008 -0.00006 ( -0.08957 4.00000)
|
|
0.00000 3.56576 4.42750 -2.69457 0.00010 -0.00015 ( -0.08974 4.00000)
|
|
0.00000 1.78289 9.48240 -2.69475 0.00006 0.00004 ( -0.08974 4.00000)
|
|
1.54402 2.67433 1.89353 -2.64965 0.00009 0.00004 ( -0.08957 4.00000)
|
|
1.54402 2.67433 6.94843 -2.64950 -0.00001 -0.00009 ( -0.08957 4.00000)
|
|
1.54402 6.24009 4.42750 -2.69464 0.00013 -0.00010 ( -0.08974 4.00000)
|
|
1.54402 9.80586 9.48240 -2.69487 -0.00003 0.00011 ( -0.08974 4.00000)
|
|
0.00000 5.34865 1.89353 -2.64976 0.00007 -0.00008 ( -0.08957 4.00000)
|
|
0.00000 5.34865 6.94843 -2.64963 -0.00004 -0.00000 ( -0.08957 4.00000)
|
|
0.00000 8.91441 4.42750 -2.69457 0.00000 0.00011 ( -0.08974 4.00000)
|
|
0.00000 7.13154 9.48240 -2.69469 0.00003 -0.00007 ( -0.08974 4.00000)
|
|
1.54402 8.02298 1.89353 -2.64973 0.00007 0.00000 ( -0.08957 4.00000)
|
|
1.54402 8.02298 6.94843 -2.64958 -0.00001 -0.00018 ( -0.08957 4.00000)
|
|
4.63208 0.89144 4.42750 -2.69468 0.00006 0.00002 ( -0.08974 4.00000)
|
|
4.63208 4.45721 9.48240 -2.69471 0.00015 0.00009 ( -0.08974 4.00000)
|
|
3.08805 0.00000 1.89353 -2.64964 0.00014 0.00002 ( -0.08957 4.00000)
|
|
3.08805 0.00000 6.94843 -2.64983 -0.00001 0.00005 ( -0.08957 4.00000)
|
|
3.08805 3.56576 4.42750 -2.69469 0.00004 0.00007 ( -0.08974 4.00000)
|
|
3.08805 1.78289 9.48240 -2.69465 -0.00005 -0.00005 ( -0.08974 4.00000)
|
|
4.63208 2.67433 1.89353 -2.64963 0.00006 -0.00002 ( -0.08957 4.00000)
|
|
4.63208 2.67433 6.94843 -2.64954 0.00003 0.00008 ( -0.08957 4.00000)
|
|
4.63208 6.24009 4.42750 -2.69464 0.00003 0.00014 ( -0.08974 4.00000)
|
|
4.63208 9.80586 9.48240 -2.69479 -0.00003 -0.00011 ( -0.08974 4.00000)
|
|
3.08805 5.34865 1.89353 -2.64970 0.00000 0.00001 ( -0.08957 4.00000)
|
|
3.08805 5.34865 6.94843 -2.64961 0.00001 0.00004 ( -0.08957 4.00000)
|
|
3.08805 8.91441 4.42750 -2.69463 -0.00000 -0.00017 ( -0.08974 4.00000)
|
|
3.08805 7.13154 9.48240 -2.69487 0.00006 0.00017 ( -0.08974 4.00000)
|
|
4.63208 8.02298 1.89353 -2.64967 0.00012 -0.00003 ( -0.08957 4.00000)
|
|
4.63208 8.02298 6.94843 -2.64972 -0.00008 -0.00002 ( -0.08957 4.00000)
|
|
7.72012 0.89144 4.42750 -2.69466 0.00008 -0.00004 ( -0.08974 4.00000)
|
|
7.72012 4.45721 9.48240 -2.69469 0.00003 0.00009 ( -0.08974 4.00000)
|
|
6.17610 0.00000 1.89353 -2.64971 0.00005 -0.00002 ( -0.08957 4.00000)
|
|
6.17610 0.00000 6.94843 -2.64983 0.00008 -0.00000 ( -0.08957 4.00000)
|
|
6.17610 3.56576 4.42750 -2.69468 -0.00002 -0.00013 ( -0.08974 4.00000)
|
|
6.17610 1.78289 9.48240 -2.69462 0.00004 0.00004 ( -0.08974 4.00000)
|
|
7.72012 2.67433 1.89353 -2.64962 0.00011 0.00000 ( -0.08957 4.00000)
|
|
7.72012 2.67433 6.94843 -2.64955 0.00001 0.00002 ( -0.08957 4.00000)
|
|
7.72012 6.24009 4.42750 -2.69462 0.00001 0.00004 ( -0.08974 4.00000)
|
|
7.72012 9.80586 9.48240 -2.69469 -0.00002 -0.00006 ( -0.08974 4.00000)
|
|
6.17610 5.34865 1.89353 -2.64973 0.00017 -0.00006 ( -0.08957 4.00000)
|
|
6.17610 5.34865 6.94843 -2.64951 -0.00005 0.00002 ( -0.08957 4.00000)
|
|
6.17610 8.91441 4.42750 -2.69461 0.00009 -0.00001 ( -0.08974 4.00000)
|
|
6.17610 7.13154 9.48240 -2.69483 0.00012 -0.00003 ( -0.08974 4.00000)
|
|
7.72012 8.02298 1.89353 -2.64966 0.00010 0.00006 ( -0.08957 4.00000)
|
|
7.72012 8.02298 6.94843 -2.64982 -0.00004 -0.00007 ( -0.08957 4.00000)
|
|
10.80818 0.89144 4.42750 -2.69461 0.00010 0.00002 ( -0.08974 4.00000)
|
|
10.80818 4.45721 9.48240 -2.69470 -0.00004 0.00012 ( -0.08974 4.00000)
|
|
9.26415 0.00000 1.89353 -2.64977 0.00002 -0.00004 ( -0.08957 4.00000)
|
|
9.26415 0.00000 6.94843 -2.64977 -0.00012 -0.00001 ( -0.08957 4.00000)
|
|
9.26415 3.56576 4.42750 -2.69465 -0.00004 0.00000 ( -0.08974 4.00000)
|
|
9.26415 1.78289 9.48240 -2.69474 -0.00003 0.00006 ( -0.08974 4.00000)
|
|
10.80818 2.67433 1.89353 -2.64975 -0.00001 -0.00001 ( -0.08957 4.00000)
|
|
10.80818 2.67433 6.94843 -2.64950 -0.00008 0.00000 ( -0.08957 4.00000)
|
|
10.80818 6.24009 4.42750 -2.69467 0.00000 -0.00001 ( -0.08974 4.00000)
|
|
10.80818 9.80586 9.48240 -2.69469 0.00013 -0.00000 ( -0.08974 4.00000)
|
|
9.26415 5.34865 1.89353 -2.64967 0.00014 0.00015 ( -0.08957 4.00000)
|
|
9.26415 5.34865 6.94843 -2.64959 -0.00005 -0.00006 ( -0.08957 4.00000)
|
|
9.26415 8.91441 4.42750 -2.69462 0.00009 -0.00003 ( -0.08974 4.00000)
|
|
9.26415 7.13154 9.48240 -2.69486 -0.00001 0.00015 ( -0.08974 4.00000)
|
|
10.80818 8.02298 1.89353 -2.64961 0.00013 -0.00000 ( -0.08957 4.00000)
|
|
10.80818 8.02298 6.94843 -2.64970 -0.00003 0.00008 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.09843 0.00258 0.00003
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3056: real time 2.3078
|
|
HAMIL1: cpu time 4.8380: real time 4.8427
|
|
LRDIAG: cpu time 2.0640: real time 2.0654
|
|
LRDIIS: cpu time 13.4269: real time 13.4411
|
|
LRDIAG: cpu time 2.7278: real time 2.7298
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.3625: real time 25.3868
|
|
|
|
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 = -22.47141017
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47141017 eV
|
|
|
|
energy without entropy = -22.47141017
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2944: real time 2.2964
|
|
HAMIL1: cpu time 4.8336: real time 4.8384
|
|
LRDIAG: cpu time 2.0701: real time 2.0716
|
|
LRDIIS: cpu time 11.7764: real time 11.7888
|
|
LRDIAG: cpu time 2.7287: real time 2.7312
|
|
MIXING: cpu time 0.0270: real time 0.0270
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.0996: real time 25.1241
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69575E+00 rms(broyden)= 0.69545E+00
|
|
rms(prec ) = 0.81998E+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 = -23.05292280
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05292280 eV
|
|
|
|
energy without entropy = -23.05292280
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2632: real time 2.2656
|
|
HAMIL1: cpu time 4.8321: real time 4.8374
|
|
LRDIAG: cpu time 2.0712: real time 2.0726
|
|
LRDIIS: cpu time 11.9849: real time 11.9978
|
|
LRDIAG: cpu time 1.9220: real time 1.9233
|
|
MIXING: cpu time 0.0275: real time 0.0275
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.4716: real time 24.4962
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41074E+00 rms(broyden)= 0.41072E+00
|
|
rms(prec ) = 0.47794E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3588
|
|
2.3588
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43825536
|
|
-V(xc)+E(xc) XCENC = 0.25255579
|
|
PAW double counting = 1.95087705 -1.94871731
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.21886950
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40240932 eV
|
|
|
|
energy without entropy = -22.40240932
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2710: real time 2.2733
|
|
HAMIL1: cpu time 4.8360: real time 4.8406
|
|
LRDIAG: cpu time 2.0730: real time 2.0745
|
|
LRDIIS: cpu time 12.1006: real time 12.1136
|
|
LRDIAG: cpu time 1.9188: real time 1.9201
|
|
MIXING: cpu time 0.0279: real time 0.0279
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.5961: real time 24.6199
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64011E-01 rms(broyden)= 0.64005E-01
|
|
rms(prec ) = 0.72712E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2190
|
|
2.0583 2.3798
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32914158
|
|
-V(xc)+E(xc) XCENC = 1.41650392
|
|
PAW double counting = 10.44445432 -10.43112662
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.41252797
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.31183794 eV
|
|
|
|
energy without entropy = -22.31183794
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2659: real time 2.2679
|
|
HAMIL1: cpu time 5.0133: real time 5.0183
|
|
LRDIAG: cpu time 2.0719: real time 2.0735
|
|
LRDIIS: cpu time 12.1891: real time 12.2024
|
|
LRDIAG: cpu time 1.9190: real time 1.9207
|
|
MIXING: cpu time 0.0289: real time 0.0289
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.8568: real time 24.8815
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76656E-02 rms(broyden)= 0.76637E-02
|
|
rms(prec ) = 0.83711E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0147
|
|
1.4789 2.4673 2.0981
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40533930
|
|
-V(xc)+E(xc) XCENC = 1.54772658
|
|
PAW double counting = 10.34984307 -10.33435739
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.50546887
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.34759590 eV
|
|
|
|
energy without entropy = -22.34759590
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2681: real time 2.2703
|
|
HAMIL1: cpu time 4.8356: real time 4.8403
|
|
LRDIAG: cpu time 2.0749: real time 2.0766
|
|
LRDIIS: cpu time 12.5267: real time 12.5400
|
|
LRDIAG: cpu time 1.9192: real time 1.9206
|
|
MIXING: cpu time 0.0286: real time 0.0287
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.0251: real time 25.0494
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37214E-02 rms(broyden)= 0.37208E-02
|
|
rms(prec ) = 0.39978E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1059
|
|
1.0501 3.0025 1.8638 2.5071
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41761034
|
|
-V(xc)+E(xc) XCENC = 1.56127284
|
|
PAW double counting = 10.14473829 -10.12929771
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51174019
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35263712 eV
|
|
|
|
energy without entropy = -22.35263712
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2616: real time 2.2637
|
|
HAMIL1: cpu time 4.8424: real time 4.8471
|
|
LRDIAG: cpu time 2.0710: real time 2.0724
|
|
LRDIIS: cpu time 12.4663: real time 12.4805
|
|
LRDIAG: cpu time 1.9232: real time 1.9245
|
|
MIXING: cpu time 0.0290: real time 0.0291
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.9661: real time 24.9908
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.74437E-03 rms(broyden)= 0.74413E-03
|
|
rms(prec ) = 0.88338E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8678
|
|
2.8252 2.4323 1.9790 0.9405 1.1619
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42103843
|
|
-V(xc)+E(xc) XCENC = 1.56770192
|
|
PAW double counting = 9.94354203 -9.92819789
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51806968
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35606205 eV
|
|
|
|
energy without entropy = -22.35606205
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2649: real time 2.2669
|
|
HAMIL1: cpu time 4.8423: real time 4.8472
|
|
LRDIAG: cpu time 2.0694: real time 2.0710
|
|
LRDIIS: cpu time 12.8264: real time 12.8408
|
|
LRDIAG: cpu time 1.9237: real time 1.9252
|
|
MIXING: cpu time 0.0185: real time 0.0185
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.3182: real time 25.3436
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21133E-03 rms(broyden)= 0.21121E-03
|
|
rms(prec ) = 0.24714E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8569
|
|
2.9030 2.4560 1.9129 1.9129 0.9781 0.9781
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42380846
|
|
-V(xc)+E(xc) XCENC = 1.56851419
|
|
PAW double counting = 9.96737872 -9.95202618
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51600369
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35594542 eV
|
|
|
|
energy without entropy = -22.35594542
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2681: real time 2.2702
|
|
HAMIL1: cpu time 4.8428: real time 4.8478
|
|
LRDIAG: cpu time 2.0705: real time 2.0724
|
|
LRDIIS: cpu time 13.1368: real time 13.1519
|
|
LRDIAG: cpu time 1.9234: real time 1.9247
|
|
MIXING: cpu time 0.0193: real time 0.0193
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.6305: real time 25.6569
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.54663E-04 rms(broyden)= 0.54641E-04
|
|
rms(prec ) = 0.59420E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8203
|
|
2.8851 2.4994 2.3106 1.9129 1.1826 1.0250 0.9261
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42336848
|
|
-V(xc)+E(xc) XCENC = 1.56848330
|
|
PAW double counting = 9.96761533 -9.95225485
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51649036
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35601505 eV
|
|
|
|
energy without entropy = -22.35601505
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2764: real time 2.2785
|
|
HAMIL1: cpu time 4.8497: real time 4.8542
|
|
LRDIAG: cpu time 2.0709: real time 2.0727
|
|
LRDIIS: cpu time 13.9156: real time 13.9306
|
|
LRDIAG: cpu time 1.9250: real time 1.9265
|
|
MIXING: cpu time 0.0196: real time 0.0196
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.4275: real time 26.4535
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19762E-04 rms(broyden)= 0.19758E-04
|
|
rms(prec ) = 0.21453E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8216
|
|
2.9096 2.5486 2.4651 2.0204 1.6447 1.0587 0.9629 0.9629
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42337154
|
|
-V(xc)+E(xc) XCENC = 1.56846333
|
|
PAW double counting = 9.96888443 -9.95352291
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51647275
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35601943 eV
|
|
|
|
energy without entropy = -22.35601943
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2711: real time 2.2732
|
|
HAMIL1: cpu time 4.8497: real time 4.8543
|
|
LRDIAG: cpu time 2.0718: real time 2.0736
|
|
LRDIIS: cpu time 14.4099: real time 14.4256
|
|
LRDIAG: cpu time 1.9242: real time 1.9255
|
|
MIXING: cpu time 0.0205: real time 0.0205
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.9196: real time 26.9461
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.86181E-05 rms(broyden)= 0.86170E-05
|
|
rms(prec ) = 0.10307E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7901
|
|
2.9254 2.7250 2.4516 2.0984 1.8989 1.1472 1.0244 0.9690 0.8714
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42335682
|
|
-V(xc)+E(xc) XCENC = 1.56847171
|
|
PAW double counting = 9.96985878 -9.95449603
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51650006
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35602242 eV
|
|
|
|
energy without entropy = -22.35602242
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2692: real time 2.2715
|
|
HAMIL1: cpu time 4.8515: real time 4.8565
|
|
LRDIAG: cpu time 2.0693: real time 2.0710
|
|
LRDIIS: cpu time 15.0474: real time 15.0639
|
|
LRDIAG: cpu time 1.9246: real time 1.9259
|
|
MIXING: cpu time 0.0217: real time 0.0217
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.5553: real time 27.5833
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14721E-05 rms(broyden)= 0.14709E-05
|
|
rms(prec ) = 0.16287E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7215
|
|
2.9281 2.7030 2.4429 2.1544 1.8922 1.1447 1.1447 0.9283 0.9283 0.9483
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42336420
|
|
-V(xc)+E(xc) XCENC = 1.56847049
|
|
PAW double counting = 9.96991080 -9.95454832
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51649155
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35602279 eV
|
|
|
|
energy without entropy = -22.35602279
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2653: real time 2.2676
|
|
HAMIL1: cpu time 4.8492: real time 4.8539
|
|
LRDIAG: cpu time 2.0707: real time 2.0723
|
|
LRDIIS: cpu time 15.6860: real time 15.7029
|
|
LRDIAG: cpu time 1.9801: real time 1.9813
|
|
MIXING: cpu time 0.0327: real time 0.0327
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.2532: real time 28.2811
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12435E-05 rms(broyden)= 0.12434E-05
|
|
rms(prec ) = 0.14225E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6504
|
|
2.9328 2.7113 2.4431 2.1877 1.8913 1.2244 1.2244 0.9680 0.9680 0.9529
|
|
0.6503
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42336463
|
|
-V(xc)+E(xc) XCENC = 1.56847078
|
|
PAW double counting = 9.96990826 -9.95454580
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51649151
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35602291 eV
|
|
|
|
energy without entropy = -22.35602291
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2687: real time 2.2709
|
|
HAMIL1: cpu time 4.8500: real time 4.8548
|
|
LRDIAG: cpu time 2.0707: real time 2.0725
|
|
LRDIIS: cpu time 15.9510: real time 15.9684
|
|
LRDIAG: cpu time 1.9255: real time 1.9270
|
|
MIXING: cpu time 0.0336: real time 0.0336
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.4698: real time 28.4983
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.67613E-06 rms(broyden)= 0.67597E-06
|
|
rms(prec ) = 0.76008E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6049
|
|
2.9376 2.7195 2.4428 2.2201 1.8947 1.4211 1.2603 1.0133 1.0133 0.9520
|
|
0.7987 0.5858
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42336556
|
|
-V(xc)+E(xc) XCENC = 1.56847094
|
|
PAW double counting = 9.96991529 -9.95455289
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51649074
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35602296 eV
|
|
|
|
energy without entropy = -22.35602296
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.313 -0.000
|
|
dielectric tensor component 2 : -0.000 7.003 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0132: real time 0.0132
|
|
FORNL : cpu time 5.6648: real time 5.6683
|
|
STRESS: cpu time 11.1938: real time 11.2040
|
|
FORCOR: cpu time 0.0334: real time 0.0335
|
|
OFIELD: cpu time 0.0025: real time 0.0025
|
|
FORLOC: cpu time 0.0132: real time 0.0132
|
|
FORNL : cpu time 5.6666: real time 5.6706
|
|
STRESS: cpu time 11.1884: real time 11.1988
|
|
FORCOR: cpu time 0.0334: real time 0.0334
|
|
OFIELD: cpu time 0.0025: real time 0.0025
|
|
FORNLD: cpu time 505.3166: real time 506.0467
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00019 0.00042 -0.00061 ( -0.00000 -0.00000 0.00000)
|
|
0.00044 -0.00011 48.55628 ( -0.00000 -0.00001 1.91305)
|
|
-0.00065 48.55629 0.00060 ( 0.00000 1.91305 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00000 0.00001 -0.00001
|
|
0.00001 -0.00000 0.58236
|
|
-0.00001 0.58236 0.00001
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.52649 0.00008 2.67024 -0.00001 ( 0.21283 4.00000)
|
|
1.54402 4.45721 7.58139 -0.00003 2.67006 0.00010 ( 0.21283 4.00000)
|
|
0.00000 0.00000 10.10826 -0.00002 2.67775 -0.00006 ( 0.21277 4.00000)
|
|
0.00000 0.00000 5.05336 0.00002 2.67775 0.00004 ( 0.21277 4.00000)
|
|
0.00000 3.56576 2.52649 0.00005 2.67013 -0.00000 ( 0.21283 4.00000)
|
|
0.00000 1.78289 7.58139 0.00001 2.67009 -0.00001 ( 0.21283 4.00000)
|
|
1.54402 2.67433 10.10826 0.00001 2.67788 0.00002 ( 0.21277 4.00000)
|
|
1.54402 2.67433 5.05336 0.00006 2.67781 0.00003 ( 0.21277 4.00000)
|
|
1.54402 6.24009 2.52649 0.00002 2.67006 0.00002 ( 0.21283 4.00000)
|
|
1.54402 9.80586 7.58139 -0.00010 2.67012 -0.00004 ( 0.21283 4.00000)
|
|
0.00000 5.34865 10.10826 0.00006 2.67770 -0.00001 ( 0.21277 4.00000)
|
|
0.00000 5.34865 5.05336 -0.00002 2.67771 -0.00001 ( 0.21277 4.00000)
|
|
0.00000 8.91441 2.52649 0.00002 2.67015 0.00004 ( 0.21283 4.00000)
|
|
0.00000 7.13154 7.58139 0.00001 2.67013 -0.00007 ( 0.21283 4.00000)
|
|
1.54402 8.02298 10.10826 -0.00005 2.67770 -0.00001 ( 0.21277 4.00000)
|
|
1.54402 8.02298 5.05336 0.00006 2.67773 -0.00001 ( 0.21277 4.00000)
|
|
4.63208 0.89144 2.52649 0.00005 2.67019 0.00002 ( 0.21283 4.00000)
|
|
4.63208 4.45721 7.58139 0.00009 2.67008 0.00013 ( 0.21283 4.00000)
|
|
3.08805 0.00000 10.10826 0.00000 2.67778 -0.00002 ( 0.21277 4.00000)
|
|
3.08805 0.00000 5.05336 0.00004 2.67778 -0.00001 ( 0.21277 4.00000)
|
|
3.08805 3.56576 2.52649 0.00001 2.67009 0.00000 ( 0.21283 4.00000)
|
|
3.08805 1.78289 7.58139 -0.00001 2.67012 -0.00000 ( 0.21283 4.00000)
|
|
4.63208 2.67433 10.10826 -0.00003 2.67781 -0.00000 ( 0.21277 4.00000)
|
|
4.63208 2.67433 5.05336 -0.00004 2.67776 -0.00003 ( 0.21277 4.00000)
|
|
4.63208 6.24009 2.52649 -0.00000 2.66998 0.00008 ( 0.21283 4.00000)
|
|
4.63208 9.80586 7.58139 0.00009 2.67006 -0.00007 ( 0.21283 4.00000)
|
|
3.08805 5.34865 10.10826 0.00000 2.67765 0.00004 ( 0.21277 4.00000)
|
|
3.08805 5.34865 5.05336 0.00002 2.67773 -0.00006 ( 0.21277 4.00000)
|
|
3.08805 8.91441 2.52649 0.00001 2.67005 0.00011 ( 0.21283 4.00000)
|
|
3.08805 7.13154 7.58139 0.00002 2.67013 -0.00004 ( 0.21283 4.00000)
|
|
4.63208 8.02298 10.10826 0.00001 2.67762 0.00006 ( 0.21277 4.00000)
|
|
4.63208 8.02298 5.05336 -0.00002 2.67773 -0.00001 ( 0.21277 4.00000)
|
|
7.72012 0.89144 2.52649 -0.00007 2.67012 -0.00008 ( 0.21283 4.00000)
|
|
7.72012 4.45721 7.58139 -0.00002 2.67016 0.00012 ( 0.21283 4.00000)
|
|
6.17610 0.00000 10.10826 0.00007 2.67779 -0.00002 ( 0.21277 4.00000)
|
|
6.17610 0.00000 5.05336 -0.00003 2.67777 0.00004 ( 0.21277 4.00000)
|
|
6.17610 3.56576 2.52649 0.00000 2.67016 0.00005 ( 0.21283 4.00000)
|
|
6.17610 1.78289 7.58139 -0.00003 2.67011 0.00004 ( 0.21283 4.00000)
|
|
7.72012 2.67433 10.10826 -0.00002 2.67786 -0.00005 ( 0.21277 4.00000)
|
|
7.72012 2.67433 5.05336 0.00001 2.67781 0.00005 ( 0.21277 4.00000)
|
|
7.72012 6.24009 2.52649 0.00007 2.67016 0.00006 ( 0.21283 4.00000)
|
|
7.72012 9.80586 7.58139 0.00001 2.67004 -0.00008 ( 0.21283 4.00000)
|
|
6.17610 5.34865 10.10826 0.00001 2.67768 0.00002 ( 0.21277 4.00000)
|
|
6.17610 5.34865 5.05336 0.00003 2.67773 -0.00003 ( 0.21277 4.00000)
|
|
6.17610 8.91441 2.52649 0.00002 2.67014 0.00001 ( 0.21283 4.00000)
|
|
6.17610 7.13154 7.58139 0.00000 2.67009 -0.00007 ( 0.21283 4.00000)
|
|
7.72012 8.02298 10.10826 -0.00003 2.67769 0.00001 ( 0.21277 4.00000)
|
|
7.72012 8.02298 5.05336 0.00006 2.67771 0.00002 ( 0.21277 4.00000)
|
|
10.80818 0.89144 2.52649 0.00003 2.67013 0.00005 ( 0.21283 4.00000)
|
|
10.80818 4.45721 7.58139 0.00004 2.67009 0.00004 ( 0.21283 4.00000)
|
|
9.26415 0.00000 10.10826 -0.00005 2.67771 -0.00000 ( 0.21277 4.00000)
|
|
9.26415 0.00000 5.05336 0.00003 2.67774 -0.00001 ( 0.21277 4.00000)
|
|
9.26415 3.56576 2.52649 0.00005 2.67013 0.00007 ( 0.21283 4.00000)
|
|
9.26415 1.78289 7.58139 0.00003 2.67006 -0.00004 ( 0.21283 4.00000)
|
|
10.80818 2.67433 10.10826 0.00003 2.67782 -0.00004 ( 0.21277 4.00000)
|
|
10.80818 2.67433 5.05336 0.00001 2.67774 -0.00002 ( 0.21277 4.00000)
|
|
10.80818 6.24009 2.52649 0.00004 2.67006 0.00003 ( 0.21283 4.00000)
|
|
10.80818 9.80586 7.58139 -0.00001 2.67013 -0.00011 ( 0.21283 4.00000)
|
|
9.26415 5.34865 10.10826 -0.00003 2.67772 -0.00002 ( 0.21277 4.00000)
|
|
9.26415 5.34865 5.05336 -0.00001 2.67774 -0.00001 ( 0.21277 4.00000)
|
|
9.26415 8.91441 2.52649 -0.00002 2.67007 0.00006 ( 0.21283 4.00000)
|
|
9.26415 7.13154 7.58139 -0.00005 2.67011 -0.00003 ( 0.21283 4.00000)
|
|
10.80818 8.02298 10.10826 -0.00002 2.67765 -0.00000 ( 0.21277 4.00000)
|
|
10.80818 8.02298 5.05336 0.00001 2.67773 0.00002 ( 0.21277 4.00000)
|
|
1.54402 0.89144 4.42750 -0.00005 -2.69410 0.00005 ( -0.08974 4.00000)
|
|
1.54402 4.45721 9.48240 0.00001 -2.69419 0.00018 ( -0.08974 4.00000)
|
|
0.00000 0.00000 1.89353 0.00002 -2.64903 -0.00013 ( -0.08957 4.00000)
|
|
0.00000 0.00000 6.94843 -0.00008 -2.64917 -0.00001 ( -0.08957 4.00000)
|
|
0.00000 3.56576 4.42750 0.00006 -2.69406 0.00003 ( -0.08974 4.00000)
|
|
0.00000 1.78289 9.48240 -0.00000 -2.69410 -0.00019 ( -0.08974 4.00000)
|
|
1.54402 2.67433 1.89353 -0.00000 -2.64906 0.00006 ( -0.08957 4.00000)
|
|
1.54402 2.67433 6.94843 0.00012 -2.64926 0.00001 ( -0.08957 4.00000)
|
|
1.54402 6.24009 4.42750 -0.00005 -2.69408 0.00004 ( -0.08974 4.00000)
|
|
1.54402 9.80586 9.48240 -0.00002 -2.69431 -0.00004 ( -0.08974 4.00000)
|
|
0.00000 5.34865 1.89353 0.00005 -2.64904 0.00004 ( -0.08957 4.00000)
|
|
0.00000 5.34865 6.94843 -0.00005 -2.64927 0.00002 ( -0.08957 4.00000)
|
|
0.00000 8.91441 4.42750 0.00010 -2.69407 0.00001 ( -0.08974 4.00000)
|
|
0.00000 7.13154 9.48240 0.00016 -2.69420 -0.00006 ( -0.08974 4.00000)
|
|
1.54402 8.02298 1.89353 0.00007 -2.64908 0.00009 ( -0.08957 4.00000)
|
|
1.54402 8.02298 6.94843 -0.00003 -2.64922 -0.00009 ( -0.08957 4.00000)
|
|
4.63208 0.89144 4.42750 0.00006 -2.69403 -0.00003 ( -0.08974 4.00000)
|
|
4.63208 4.45721 9.48240 0.00003 -2.69413 0.00009 ( -0.08974 4.00000)
|
|
3.08805 0.00000 1.89353 0.00007 -2.64901 0.00008 ( -0.08957 4.00000)
|
|
3.08805 0.00000 6.94843 0.00000 -2.64909 -0.00009 ( -0.08957 4.00000)
|
|
3.08805 3.56576 4.42750 -0.00002 -2.69421 0.00000 ( -0.08974 4.00000)
|
|
3.08805 1.78289 9.48240 0.00008 -2.69404 0.00009 ( -0.08974 4.00000)
|
|
4.63208 2.67433 1.89353 0.00002 -2.64908 0.00002 ( -0.08957 4.00000)
|
|
4.63208 2.67433 6.94843 0.00007 -2.64931 0.00006 ( -0.08957 4.00000)
|
|
4.63208 6.24009 4.42750 -0.00001 -2.69417 0.00003 ( -0.08974 4.00000)
|
|
4.63208 9.80586 9.48240 0.00005 -2.69422 -0.00011 ( -0.08974 4.00000)
|
|
3.08805 5.34865 1.89353 0.00017 -2.64910 0.00012 ( -0.08957 4.00000)
|
|
3.08805 5.34865 6.94843 -0.00003 -2.64922 0.00011 ( -0.08957 4.00000)
|
|
3.08805 8.91441 4.42750 0.00014 -2.69422 0.00004 ( -0.08974 4.00000)
|
|
3.08805 7.13154 9.48240 -0.00001 -2.69419 0.00009 ( -0.08974 4.00000)
|
|
4.63208 8.02298 1.89353 0.00004 -2.64890 -0.00001 ( -0.08957 4.00000)
|
|
4.63208 8.02298 6.94843 -0.00003 -2.64931 -0.00009 ( -0.08957 4.00000)
|
|
7.72012 0.89144 4.42750 0.00001 -2.69415 0.00005 ( -0.08974 4.00000)
|
|
7.72012 4.45721 9.48240 0.00006 -2.69421 0.00011 ( -0.08974 4.00000)
|
|
6.17610 0.00000 1.89353 0.00014 -2.64893 -0.00009 ( -0.08957 4.00000)
|
|
6.17610 0.00000 6.94843 -0.00012 -2.64933 0.00001 ( -0.08957 4.00000)
|
|
6.17610 3.56576 4.42750 0.00016 -2.69406 0.00000 ( -0.08974 4.00000)
|
|
6.17610 1.78289 9.48240 0.00006 -2.69415 -0.00013 ( -0.08974 4.00000)
|
|
7.72012 2.67433 1.89353 0.00004 -2.64917 -0.00007 ( -0.08957 4.00000)
|
|
7.72012 2.67433 6.94843 0.00003 -2.64934 -0.00007 ( -0.08957 4.00000)
|
|
7.72012 6.24009 4.42750 0.00003 -2.69408 0.00014 ( -0.08974 4.00000)
|
|
7.72012 9.80586 9.48240 0.00004 -2.69411 0.00005 ( -0.08974 4.00000)
|
|
6.17610 5.34865 1.89353 0.00004 -2.64911 0.00004 ( -0.08957 4.00000)
|
|
6.17610 5.34865 6.94843 -0.00000 -2.64912 0.00006 ( -0.08957 4.00000)
|
|
6.17610 8.91441 4.42750 -0.00007 -2.69417 -0.00000 ( -0.08974 4.00000)
|
|
6.17610 7.13154 9.48240 -0.00004 -2.69415 0.00004 ( -0.08974 4.00000)
|
|
7.72012 8.02298 1.89353 0.00001 -2.64902 0.00014 ( -0.08957 4.00000)
|
|
7.72012 8.02298 6.94843 0.00003 -2.64925 0.00010 ( -0.08957 4.00000)
|
|
10.80818 0.89144 4.42750 -0.00000 -2.69409 -0.00002 ( -0.08974 4.00000)
|
|
10.80818 4.45721 9.48240 0.00009 -2.69416 0.00006 ( -0.08974 4.00000)
|
|
9.26415 0.00000 1.89353 0.00005 -2.64916 0.00004 ( -0.08957 4.00000)
|
|
9.26415 0.00000 6.94843 -0.00003 -2.64924 0.00003 ( -0.08957 4.00000)
|
|
9.26415 3.56576 4.42750 0.00002 -2.69414 -0.00005 ( -0.08974 4.00000)
|
|
9.26415 1.78289 9.48240 0.00008 -2.69413 0.00001 ( -0.08974 4.00000)
|
|
10.80818 2.67433 1.89353 0.00006 -2.64916 -0.00004 ( -0.08957 4.00000)
|
|
10.80818 2.67433 6.94843 -0.00014 -2.64925 -0.00000 ( -0.08957 4.00000)
|
|
10.80818 6.24009 4.42750 0.00006 -2.69415 0.00014 ( -0.08974 4.00000)
|
|
10.80818 9.80586 9.48240 0.00004 -2.69422 -0.00003 ( -0.08974 4.00000)
|
|
9.26415 5.34865 1.89353 0.00012 -2.64898 0.00009 ( -0.08957 4.00000)
|
|
9.26415 5.34865 6.94843 0.00002 -2.64919 0.00002 ( -0.08957 4.00000)
|
|
9.26415 8.91441 4.42750 0.00002 -2.69420 -0.00001 ( -0.08974 4.00000)
|
|
9.26415 7.13154 9.48240 0.00005 -2.69430 0.00001 ( -0.08974 4.00000)
|
|
10.80818 8.02298 1.89353 0.00003 -2.64896 -0.00000 ( -0.08957 4.00000)
|
|
10.80818 8.02298 6.94843 0.00000 -2.64916 -0.00004 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00244 0.14589 0.00130
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2958: real time 2.2981
|
|
HAMIL1: cpu time 4.8470: real time 4.8545
|
|
LRDIAG: cpu time 2.0618: real time 2.0641
|
|
LRDIIS: cpu time 13.5055: real time 13.5266
|
|
LRDIAG: cpu time 2.7208: real time 2.7245
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.4309: real time 25.4679
|
|
|
|
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 = -23.41721784
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41721784 eV
|
|
|
|
energy without entropy = -23.41721784
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2754: real time 2.2787
|
|
HAMIL1: cpu time 4.8286: real time 4.8354
|
|
LRDIAG: cpu time 2.0614: real time 2.0634
|
|
LRDIIS: cpu time 11.8210: real time 11.8394
|
|
LRDIAG: cpu time 2.7217: real time 2.7257
|
|
MIXING: cpu time 0.0273: real time 0.0273
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.1018: real time 25.1383
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70072E+00 rms(broyden)= 0.70032E+00
|
|
rms(prec ) = 0.82257E+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 = -24.13106839
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13106839 eV
|
|
|
|
energy without entropy = -24.13106839
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2530: real time 2.2551
|
|
HAMIL1: cpu time 4.8378: real time 4.8450
|
|
LRDIAG: cpu time 2.0628: real time 2.0661
|
|
LRDIIS: cpu time 11.8657: real time 11.8855
|
|
LRDIAG: cpu time 1.9117: real time 1.9148
|
|
MIXING: cpu time 0.0163: real time 0.0163
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.3140: real time 24.3520
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41479E+00 rms(broyden)= 0.41477E+00
|
|
rms(prec ) = 0.48103E+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 = -0.43514200
|
|
-V(xc)+E(xc) XCENC = 0.25507543
|
|
PAW double counting = 1.95315619 -1.95078076
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.33054037
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.50823151 eV
|
|
|
|
energy without entropy = -23.50823151
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2589: real time 2.2627
|
|
HAMIL1: cpu time 4.8336: real time 4.8402
|
|
LRDIAG: cpu time 2.0645: real time 2.0666
|
|
LRDIIS: cpu time 12.1046: real time 12.1234
|
|
LRDIAG: cpu time 1.9127: real time 1.9158
|
|
MIXING: cpu time 0.0166: real time 0.0166
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.5575: real time 24.5942
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62753E-01 rms(broyden)= 0.62748E-01
|
|
rms(prec ) = 0.71402E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1973
|
|
1.9976 2.3970
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33607569
|
|
-V(xc)+E(xc) XCENC = 1.44134395
|
|
PAW double counting = 10.67312743 -10.65849115
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.54648385
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42657930 eV
|
|
|
|
energy without entropy = -23.42657930
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2652: real time 2.2696
|
|
HAMIL1: cpu time 4.8349: real time 4.8419
|
|
LRDIAG: cpu time 2.0639: real time 2.0667
|
|
LRDIIS: cpu time 12.1406: real time 12.1592
|
|
LRDIAG: cpu time 1.9229: real time 1.9258
|
|
MIXING: cpu time 0.0171: real time 0.0171
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.6235: real time 24.6616
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.91949E-02 rms(broyden)= 0.91929E-02
|
|
rms(prec ) = 0.10189E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0013
|
|
1.4514 2.4390 2.1135
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41181600
|
|
-V(xc)+E(xc) XCENC = 1.56733206
|
|
PAW double counting = 10.74535293 -10.72858760
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.63161408
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.45933270 eV
|
|
|
|
energy without entropy = -23.45933270
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2734: real time 2.2770
|
|
HAMIL1: cpu time 4.8480: real time 4.8564
|
|
LRDIAG: cpu time 2.1226: real time 2.1263
|
|
LRDIIS: cpu time 12.5382: real time 12.5597
|
|
LRDIAG: cpu time 1.9133: real time 1.9152
|
|
MIXING: cpu time 0.0175: real time 0.0176
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.0798: real time 25.1208
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37723E-02 rms(broyden)= 0.37715E-02
|
|
rms(prec ) = 0.41000E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8907
|
|
0.9824 2.4466 2.4466 1.6873
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42177248
|
|
-V(xc)+E(xc) XCENC = 1.58118611
|
|
PAW double counting = 10.53682628 -10.52007857
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64091829
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46475695 eV
|
|
|
|
energy without entropy = -23.46475695
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2592: real time 2.2624
|
|
HAMIL1: cpu time 4.8411: real time 4.8489
|
|
LRDIAG: cpu time 2.0644: real time 2.0662
|
|
LRDIIS: cpu time 12.6298: real time 12.6474
|
|
LRDIAG: cpu time 1.9127: real time 1.9160
|
|
MIXING: cpu time 0.0179: real time 0.0180
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.0913: real time 25.1277
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13352E-02 rms(broyden)= 0.13350E-02
|
|
rms(prec ) = 0.15348E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8901
|
|
2.7848 2.4181 1.9793 0.9682 1.3003
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42489109
|
|
-V(xc)+E(xc) XCENC = 1.58582106
|
|
PAW double counting = 10.41530710 -10.39861838
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64461766
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46699898 eV
|
|
|
|
energy without entropy = -23.46699898
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2630: real time 2.2673
|
|
HAMIL1: cpu time 4.8594: real time 4.8675
|
|
LRDIAG: cpu time 2.0635: real time 2.0661
|
|
LRDIIS: cpu time 12.8523: real time 12.8717
|
|
LRDIAG: cpu time 1.9193: real time 1.9217
|
|
MIXING: cpu time 0.0303: real time 0.0303
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.3563: real time 25.3942
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18931E-03 rms(broyden)= 0.18913E-03
|
|
rms(prec ) = 0.21662E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7857
|
|
2.8703 2.4548 1.9267 1.3891 1.0366 1.0366
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42932524
|
|
-V(xc)+E(xc) XCENC = 1.58923516
|
|
PAW double counting = 10.36634530 -10.34968429
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64471308
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46814216 eV
|
|
|
|
energy without entropy = -23.46814216
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2630: real time 2.2657
|
|
HAMIL1: cpu time 4.8429: real time 4.8482
|
|
LRDIAG: cpu time 2.0651: real time 2.0670
|
|
LRDIIS: cpu time 13.1909: real time 13.2099
|
|
LRDIAG: cpu time 1.9189: real time 1.9207
|
|
MIXING: cpu time 0.0193: real time 0.0193
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.6678: real time 25.7002
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.96072E-04 rms(broyden)= 0.96054E-04
|
|
rms(prec ) = 0.10427E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8005
|
|
2.8498 2.4000 2.2139 1.8426 1.2741 1.0781 0.9450
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42898366
|
|
-V(xc)+E(xc) XCENC = 1.58921978
|
|
PAW double counting = 10.36238920 -10.34572638
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64512101
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46822207 eV
|
|
|
|
energy without entropy = -23.46822207
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2621: real time 2.2641
|
|
HAMIL1: cpu time 4.8422: real time 4.8488
|
|
LRDIAG: cpu time 2.1296: real time 2.1318
|
|
LRDIIS: cpu time 13.7575: real time 13.7783
|
|
LRDIAG: cpu time 1.9193: real time 1.9226
|
|
MIXING: cpu time 0.0321: real time 0.0322
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.3110: real time 26.3473
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27856E-04 rms(broyden)= 0.27848E-04
|
|
rms(prec ) = 0.32677E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8024
|
|
2.9556 2.5415 2.3520 2.0243 1.2844 1.2844 0.9884 0.9884
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42913026
|
|
-V(xc)+E(xc) XCENC = 1.58927790
|
|
PAW double counting = 10.36537583 -10.34870946
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64504331
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46822930 eV
|
|
|
|
energy without entropy = -23.46822930
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2615: real time 2.2644
|
|
HAMIL1: cpu time 4.8496: real time 4.8568
|
|
LRDIAG: cpu time 2.0646: real time 2.0669
|
|
LRDIIS: cpu time 14.2001: real time 14.2225
|
|
LRDIAG: cpu time 1.9491: real time 1.9508
|
|
MIXING: cpu time 0.0203: real time 0.0203
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.7127: real time 26.7518
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15745E-04 rms(broyden)= 0.15744E-04
|
|
rms(prec ) = 0.19168E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7172
|
|
2.9435 2.6491 2.4244 1.9744 1.3918 1.2530 1.0626 0.9780 0.7783
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42905552
|
|
-V(xc)+E(xc) XCENC = 1.58926603
|
|
PAW double counting = 10.36576853 -10.34910102
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64511608
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46823807 eV
|
|
|
|
energy without entropy = -23.46823807
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2508: real time 2.2555
|
|
HAMIL1: cpu time 4.8518: real time 4.8585
|
|
LRDIAG: cpu time 2.0637: real time 2.0664
|
|
LRDIIS: cpu time 14.9181: real time 14.9407
|
|
LRDIAG: cpu time 1.9200: real time 1.9225
|
|
MIXING: cpu time 0.0211: real time 0.0211
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.3929: real time 27.4339
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.44729E-05 rms(broyden)= 0.44721E-05
|
|
rms(prec ) = 0.51584E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7302
|
|
2.9786 2.6668 2.4466 2.1011 1.8555 1.3234 0.9809 0.9809 0.9839 0.9839
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42907790
|
|
-V(xc)+E(xc) XCENC = 1.58926890
|
|
PAW double counting = 10.36600217 -10.34933479
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64509515
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46823677 eV
|
|
|
|
energy without entropy = -23.46823677
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2523: real time 2.2552
|
|
HAMIL1: cpu time 4.8484: real time 4.8551
|
|
LRDIAG: cpu time 2.0646: real time 2.0676
|
|
LRDIIS: cpu time 15.5568: real time 15.5861
|
|
LRDIAG: cpu time 1.9180: real time 1.9213
|
|
MIXING: cpu time 0.0333: real time 0.0334
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.0412: real time 28.0890
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26162E-05 rms(broyden)= 0.26161E-05
|
|
rms(prec ) = 0.32493E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7013
|
|
3.0373 2.7465 2.4331 2.2779 1.9393 1.2780 1.2780 1.0119 1.0119 0.9458
|
|
0.7549
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42908464
|
|
-V(xc)+E(xc) XCENC = 1.58927147
|
|
PAW double counting = 10.36614279 -10.34947548
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64509107
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46823693 eV
|
|
|
|
energy without entropy = -23.46823693
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2495: real time 2.2543
|
|
HAMIL1: cpu time 4.8471: real time 4.8552
|
|
LRDIAG: cpu time 2.0618: real time 2.0652
|
|
LRDIIS: cpu time 16.0290: real time 16.0560
|
|
LRDIAG: cpu time 1.9201: real time 1.9226
|
|
MIXING: cpu time 0.0342: real time 0.0343
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.5092: real time 28.5563
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.55770E-06 rms(broyden)= 0.55652E-06
|
|
rms(prec ) = 0.62076E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6440
|
|
3.0292 2.7665 2.3994 2.3465 1.9528 1.3053 1.3053 1.0383 1.0383 0.9480
|
|
0.8649 0.7334
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42908599
|
|
-V(xc)+E(xc) XCENC = 1.58927120
|
|
PAW double counting = 10.36614522 -10.34947798
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64508942
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46823696 eV
|
|
|
|
energy without entropy = -23.46823696
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.534
|
|
dielectric tensor component 3 : -0.000 -0.000 7.303
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0125: real time 0.0125
|
|
FORNL : cpu time 5.6593: real time 5.6660
|
|
STRESS: cpu time 11.2063: real time 11.2234
|
|
FORCOR: cpu time 0.0336: real time 0.0336
|
|
OFIELD: cpu time 0.0024: real time 0.0024
|
|
FORLOC: cpu time 0.0125: real time 0.0125
|
|
FORNL : cpu time 5.6593: real time 5.6677
|
|
STRESS: cpu time 11.1934: real time 11.2100
|
|
FORCOR: cpu time 0.0334: real time 0.0335
|
|
OFIELD: cpu time 0.0025: real time 0.0025
|
|
FORNLD: cpu time 506.3874: real time 507.0226
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.46167 -0.00003 0.00021 ( 1.94661 0.00001 -0.00001)
|
|
-0.00001 43.46088 -0.00199 ( 0.00001 1.94658 -0.00000)
|
|
0.00018 -0.00199-81.60449 ( -0.00001 -0.00000 -3.82881)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52126 -0.00000 0.00000
|
|
-0.00000 0.52125 -0.00002
|
|
0.00000 -0.00002 -0.97873
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.52649 -0.00009 -0.00002 2.62962 ( 0.21283 4.00000)
|
|
1.54402 4.45721 7.58139 -0.00002 0.00010 2.62969 ( 0.21283 4.00000)
|
|
0.00000 0.00000 10.10826 0.00014 0.00001 2.90864 ( 0.21277 4.00000)
|
|
0.00000 0.00000 5.05336 -0.00003 0.00002 2.90870 ( 0.21277 4.00000)
|
|
0.00000 3.56576 2.52649 0.00000 0.00001 2.62968 ( 0.21283 4.00000)
|
|
0.00000 1.78289 7.58139 -0.00002 -0.00000 2.62969 ( 0.21283 4.00000)
|
|
1.54402 2.67433 10.10826 -0.00011 -0.00008 2.90854 ( 0.21277 4.00000)
|
|
1.54402 2.67433 5.05336 -0.00008 0.00006 2.90858 ( 0.21277 4.00000)
|
|
1.54402 6.24009 2.52649 0.00001 0.00000 2.62967 ( 0.21283 4.00000)
|
|
1.54402 9.80586 7.58139 0.00003 -0.00006 2.62963 ( 0.21283 4.00000)
|
|
0.00000 5.34865 10.10826 0.00000 -0.00005 2.90877 ( 0.21277 4.00000)
|
|
0.00000 5.34865 5.05336 -0.00011 0.00000 2.90851 ( 0.21277 4.00000)
|
|
0.00000 8.91441 2.52649 0.00000 0.00000 2.62967 ( 0.21283 4.00000)
|
|
0.00000 7.13154 7.58139 -0.00008 -0.00004 2.62965 ( 0.21283 4.00000)
|
|
1.54402 8.02298 10.10826 0.00008 0.00004 2.90856 ( 0.21277 4.00000)
|
|
1.54402 8.02298 5.05336 -0.00002 0.00000 2.90857 ( 0.21277 4.00000)
|
|
4.63208 0.89144 2.52649 0.00009 0.00003 2.62966 ( 0.21283 4.00000)
|
|
4.63208 4.45721 7.58139 0.00004 -0.00004 2.62966 ( 0.21283 4.00000)
|
|
3.08805 0.00000 10.10826 -0.00003 -0.00006 2.90839 ( 0.21277 4.00000)
|
|
3.08805 0.00000 5.05336 0.00011 0.00009 2.90857 ( 0.21277 4.00000)
|
|
3.08805 3.56576 2.52649 0.00003 0.00004 2.62958 ( 0.21283 4.00000)
|
|
3.08805 1.78289 7.58139 0.00006 0.00006 2.62975 ( 0.21283 4.00000)
|
|
4.63208 2.67433 10.10826 -0.00001 -0.00006 2.90856 ( 0.21277 4.00000)
|
|
4.63208 2.67433 5.05336 -0.00003 -0.00004 2.90860 ( 0.21277 4.00000)
|
|
4.63208 6.24009 2.52649 -0.00001 0.00004 2.62965 ( 0.21283 4.00000)
|
|
4.63208 9.80586 7.58139 0.00012 -0.00006 2.62962 ( 0.21283 4.00000)
|
|
3.08805 5.34865 10.10826 -0.00003 0.00006 2.90867 ( 0.21277 4.00000)
|
|
3.08805 5.34865 5.05336 -0.00005 -0.00001 2.90858 ( 0.21277 4.00000)
|
|
3.08805 8.91441 2.52649 -0.00007 -0.00010 2.62964 ( 0.21283 4.00000)
|
|
3.08805 7.13154 7.58139 -0.00001 0.00001 2.62963 ( 0.21283 4.00000)
|
|
4.63208 8.02298 10.10826 0.00005 0.00004 2.90861 ( 0.21277 4.00000)
|
|
4.63208 8.02298 5.05336 -0.00002 0.00001 2.90859 ( 0.21277 4.00000)
|
|
7.72012 0.89144 2.52649 -0.00006 0.00000 2.62969 ( 0.21283 4.00000)
|
|
7.72012 4.45721 7.58139 -0.00004 0.00004 2.62965 ( 0.21283 4.00000)
|
|
6.17610 0.00000 10.10826 -0.00006 -0.00007 2.90852 ( 0.21277 4.00000)
|
|
6.17610 0.00000 5.05336 -0.00014 0.00004 2.90863 ( 0.21277 4.00000)
|
|
6.17610 3.56576 2.52649 -0.00001 0.00009 2.62966 ( 0.21283 4.00000)
|
|
6.17610 1.78289 7.58139 -0.00000 -0.00008 2.62962 ( 0.21283 4.00000)
|
|
7.72012 2.67433 10.10826 -0.00002 0.00002 2.90852 ( 0.21277 4.00000)
|
|
7.72012 2.67433 5.05336 -0.00002 0.00009 2.90852 ( 0.21277 4.00000)
|
|
7.72012 6.24009 2.52649 -0.00000 -0.00004 2.62968 ( 0.21283 4.00000)
|
|
7.72012 9.80586 7.58139 0.00005 -0.00008 2.62962 ( 0.21283 4.00000)
|
|
6.17610 5.34865 10.10826 0.00022 0.00005 2.90864 ( 0.21277 4.00000)
|
|
6.17610 5.34865 5.05336 0.00004 0.00002 2.90862 ( 0.21277 4.00000)
|
|
6.17610 8.91441 2.52649 0.00004 -0.00006 2.62964 ( 0.21283 4.00000)
|
|
6.17610 7.13154 7.58139 0.00005 -0.00003 2.62963 ( 0.21283 4.00000)
|
|
7.72012 8.02298 10.10826 -0.00003 -0.00003 2.90866 ( 0.21277 4.00000)
|
|
7.72012 8.02298 5.05336 0.00000 -0.00004 2.90865 ( 0.21277 4.00000)
|
|
10.80818 0.89144 2.52649 0.00005 0.00009 2.62964 ( 0.21283 4.00000)
|
|
10.80818 4.45721 7.58139 -0.00001 0.00005 2.62962 ( 0.21283 4.00000)
|
|
9.26415 0.00000 10.10826 -0.00000 -0.00003 2.90851 ( 0.21277 4.00000)
|
|
9.26415 0.00000 5.05336 -0.00005 -0.00003 2.90852 ( 0.21277 4.00000)
|
|
9.26415 3.56576 2.52649 -0.00002 0.00003 2.62955 ( 0.21283 4.00000)
|
|
9.26415 1.78289 7.58139 -0.00000 0.00003 2.62962 ( 0.21283 4.00000)
|
|
10.80818 2.67433 10.10826 0.00008 0.00005 2.90863 ( 0.21277 4.00000)
|
|
10.80818 2.67433 5.05336 0.00008 0.00005 2.90863 ( 0.21277 4.00000)
|
|
10.80818 6.24009 2.52649 -0.00003 -0.00002 2.62976 ( 0.21283 4.00000)
|
|
10.80818 9.80586 7.58139 0.00003 -0.00008 2.62966 ( 0.21283 4.00000)
|
|
9.26415 5.34865 10.10826 -0.00002 -0.00001 2.90863 ( 0.21277 4.00000)
|
|
9.26415 5.34865 5.05336 0.00007 0.00010 2.90860 ( 0.21277 4.00000)
|
|
9.26415 8.91441 2.52649 0.00005 -0.00010 2.62973 ( 0.21283 4.00000)
|
|
9.26415 7.13154 7.58139 0.00003 0.00002 2.62955 ( 0.21283 4.00000)
|
|
10.80818 8.02298 10.10826 -0.00002 -0.00002 2.90864 ( 0.21277 4.00000)
|
|
10.80818 8.02298 5.05336 -0.00007 -0.00000 2.90858 ( 0.21277 4.00000)
|
|
1.54402 0.89144 4.42750 0.00002 -0.00010 -2.73182 ( -0.08974 4.00000)
|
|
1.54402 4.45721 9.48240 0.00003 0.00030 -2.73180 ( -0.08974 4.00000)
|
|
0.00000 0.00000 1.89353 0.00011 0.00007 -2.80292 ( -0.08957 4.00000)
|
|
0.00000 0.00000 6.94843 0.00005 0.00002 -2.80293 ( -0.08957 4.00000)
|
|
0.00000 3.56576 4.42750 -0.00004 -0.00012 -2.73185 ( -0.08974 4.00000)
|
|
0.00000 1.78289 9.48240 0.00005 0.00000 -2.73155 ( -0.08974 4.00000)
|
|
1.54402 2.67433 1.89353 -0.00018 0.00008 -2.80309 ( -0.08957 4.00000)
|
|
1.54402 2.67433 6.94843 -0.00019 0.00028 -2.80290 ( -0.08957 4.00000)
|
|
1.54402 6.24009 4.42750 0.00017 0.00009 -2.73181 ( -0.08974 4.00000)
|
|
1.54402 9.80586 9.48240 0.00005 0.00010 -2.73180 ( -0.08974 4.00000)
|
|
0.00000 5.34865 1.89353 0.00004 -0.00009 -2.80278 ( -0.08957 4.00000)
|
|
0.00000 5.34865 6.94843 -0.00021 -0.00003 -2.80288 ( -0.08957 4.00000)
|
|
0.00000 8.91441 4.42750 0.00009 -0.00020 -2.73154 ( -0.08974 4.00000)
|
|
0.00000 7.13154 9.48240 -0.00007 -0.00009 -2.73167 ( -0.08974 4.00000)
|
|
1.54402 8.02298 1.89353 0.00009 0.00004 -2.80295 ( -0.08957 4.00000)
|
|
1.54402 8.02298 6.94843 0.00008 -0.00012 -2.80290 ( -0.08957 4.00000)
|
|
4.63208 0.89144 4.42750 0.00015 0.00001 -2.73167 ( -0.08974 4.00000)
|
|
4.63208 4.45721 9.48240 -0.00008 -0.00010 -2.73180 ( -0.08974 4.00000)
|
|
3.08805 0.00000 1.89353 -0.00005 0.00005 -2.80313 ( -0.08957 4.00000)
|
|
3.08805 0.00000 6.94843 -0.00009 0.00032 -2.80304 ( -0.08957 4.00000)
|
|
3.08805 3.56576 4.42750 0.00004 -0.00001 -2.73181 ( -0.08974 4.00000)
|
|
3.08805 1.78289 9.48240 0.00011 0.00017 -2.73190 ( -0.08974 4.00000)
|
|
4.63208 2.67433 1.89353 -0.00008 0.00013 -2.80295 ( -0.08957 4.00000)
|
|
4.63208 2.67433 6.94843 -0.00021 0.00000 -2.80291 ( -0.08957 4.00000)
|
|
4.63208 6.24009 4.42750 -0.00011 -0.00012 -2.73195 ( -0.08974 4.00000)
|
|
4.63208 9.80586 9.48240 0.00027 -0.00004 -2.73164 ( -0.08974 4.00000)
|
|
3.08805 5.34865 1.89353 -0.00005 0.00018 -2.80325 ( -0.08957 4.00000)
|
|
3.08805 5.34865 6.94843 -0.00011 -0.00002 -2.80296 ( -0.08957 4.00000)
|
|
3.08805 8.91441 4.42750 0.00006 -0.00002 -2.73181 ( -0.08974 4.00000)
|
|
3.08805 7.13154 9.48240 0.00008 0.00005 -2.73185 ( -0.08974 4.00000)
|
|
4.63208 8.02298 1.89353 0.00006 -0.00001 -2.80309 ( -0.08957 4.00000)
|
|
4.63208 8.02298 6.94843 -0.00017 0.00008 -2.80310 ( -0.08957 4.00000)
|
|
7.72012 0.89144 4.42750 -0.00002 -0.00008 -2.73184 ( -0.08974 4.00000)
|
|
7.72012 4.45721 9.48240 -0.00003 0.00005 -2.73178 ( -0.08974 4.00000)
|
|
6.17610 0.00000 1.89353 0.00001 -0.00011 -2.80299 ( -0.08957 4.00000)
|
|
6.17610 0.00000 6.94843 -0.00013 0.00006 -2.80298 ( -0.08957 4.00000)
|
|
6.17610 3.56576 4.42750 -0.00006 -0.00015 -2.73161 ( -0.08974 4.00000)
|
|
6.17610 1.78289 9.48240 -0.00008 0.00011 -2.73160 ( -0.08974 4.00000)
|
|
7.72012 2.67433 1.89353 0.00004 0.00013 -2.80295 ( -0.08957 4.00000)
|
|
7.72012 2.67433 6.94843 -0.00009 0.00019 -2.80297 ( -0.08957 4.00000)
|
|
7.72012 6.24009 4.42750 0.00003 0.00010 -2.73161 ( -0.08974 4.00000)
|
|
7.72012 9.80586 9.48240 0.00006 0.00002 -2.73166 ( -0.08974 4.00000)
|
|
6.17610 5.34865 1.89353 0.00021 0.00008 -2.80271 ( -0.08957 4.00000)
|
|
6.17610 5.34865 6.94843 -0.00005 0.00011 -2.80284 ( -0.08957 4.00000)
|
|
6.17610 8.91441 4.42750 0.00001 -0.00003 -2.73168 ( -0.08974 4.00000)
|
|
6.17610 7.13154 9.48240 0.00014 -0.00010 -2.73175 ( -0.08974 4.00000)
|
|
7.72012 8.02298 1.89353 -0.00008 -0.00002 -2.80304 ( -0.08957 4.00000)
|
|
7.72012 8.02298 6.94843 0.00006 0.00001 -2.80293 ( -0.08957 4.00000)
|
|
10.80818 0.89144 4.42750 0.00008 -0.00015 -2.73172 ( -0.08974 4.00000)
|
|
10.80818 4.45721 9.48240 -0.00009 -0.00005 -2.73158 ( -0.08974 4.00000)
|
|
9.26415 0.00000 1.89353 -0.00002 0.00017 -2.80312 ( -0.08957 4.00000)
|
|
9.26415 0.00000 6.94843 -0.00016 -0.00003 -2.80301 ( -0.08957 4.00000)
|
|
9.26415 3.56576 4.42750 0.00001 -0.00013 -2.73187 ( -0.08974 4.00000)
|
|
9.26415 1.78289 9.48240 0.00001 0.00006 -2.73193 ( -0.08974 4.00000)
|
|
10.80818 2.67433 1.89353 -0.00001 0.00002 -2.80290 ( -0.08957 4.00000)
|
|
10.80818 2.67433 6.94843 0.00004 -0.00005 -2.80313 ( -0.08957 4.00000)
|
|
10.80818 6.24009 4.42750 -0.00008 -0.00020 -2.73174 ( -0.08974 4.00000)
|
|
10.80818 9.80586 9.48240 0.00006 -0.00010 -2.73169 ( -0.08974 4.00000)
|
|
9.26415 5.34865 1.89353 -0.00014 0.00010 -2.80301 ( -0.08957 4.00000)
|
|
9.26415 5.34865 6.94843 -0.00004 0.00001 -2.80293 ( -0.08957 4.00000)
|
|
9.26415 8.91441 4.42750 0.00015 -0.00010 -2.73182 ( -0.08974 4.00000)
|
|
9.26415 7.13154 9.48240 0.00011 0.00011 -2.73176 ( -0.08974 4.00000)
|
|
10.80818 8.02298 1.89353 0.00002 0.00018 -2.80295 ( -0.08957 4.00000)
|
|
10.80818 8.02298 6.94843 -0.00012 0.00004 -2.80309 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00014 0.00119 0.11253
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.006328 -0.000033 -0.000002
|
|
-0.000034 7.002539 -0.000024
|
|
-0.000003 -0.000012 7.303458
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.006328 -0.000033 -0.000002
|
|
-0.000034 7.002539 -0.000024
|
|
-0.000003 -0.000012 7.303458
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00196 0.00032 0.00113 0.00067 -0.00038 48.55911
|
|
y -0.00019 -0.00011 0.00060 0.00044 48.55629 -0.00061
|
|
z 43.46167 43.46088 -81.60449 -0.00001 -0.00199 0.00021
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00002 0.00000 0.00001 0.00001 -0.00000 0.58240
|
|
y -0.00000 -0.00000 0.00001 0.00001 0.58236 -0.00001
|
|
z 0.52126 0.52125 -0.97873 -0.00000 -0.00002 0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.66907 0.00006 0.00003
|
|
2 0.00006 2.66910 -0.00002
|
|
3 -0.00009 -0.00003 2.62874
|
|
ion 2
|
|
1 2.66912 -0.00006 -0.00007
|
|
2 -0.00005 2.66892 0.00009
|
|
3 -0.00002 0.00009 2.62881
|
|
ion 3
|
|
1 2.67683 -0.00001 -0.00001
|
|
2 -0.00004 2.67661 -0.00007
|
|
3 0.00014 0.00000 2.90776
|
|
ion 4
|
|
1 2.67686 0.00004 -0.00001
|
|
2 0.00001 2.67661 0.00003
|
|
3 -0.00003 0.00001 2.90782
|
|
ion 5
|
|
1 2.66912 -0.00002 0.00004
|
|
2 0.00003 2.66899 -0.00002
|
|
3 0.00000 0.00000 2.62881
|
|
ion 6
|
|
1 2.66915 -0.00010 -0.00002
|
|
2 -0.00001 2.66895 -0.00002
|
|
3 -0.00002 -0.00001 2.62881
|
|
ion 7
|
|
1 2.67676 -0.00002 0.00003
|
|
2 -0.00001 2.67674 0.00001
|
|
3 -0.00010 -0.00009 2.90766
|
|
ion 8
|
|
1 2.67681 -0.00010 -0.00001
|
|
2 0.00004 2.67667 0.00002
|
|
3 -0.00008 0.00005 2.90770
|
|
ion 9
|
|
1 2.66913 0.00005 0.00009
|
|
2 -0.00000 2.66892 0.00001
|
|
3 0.00002 -0.00001 2.62879
|
|
ion 10
|
|
1 2.66910 -0.00007 -0.00003
|
|
2 -0.00012 2.66899 -0.00005
|
|
3 0.00003 -0.00007 2.62875
|
|
ion 11
|
|
1 2.67676 -0.00001 -0.00001
|
|
2 0.00004 2.67656 -0.00002
|
|
3 0.00000 -0.00006 2.90789
|
|
ion 12
|
|
1 2.67677 -0.00001 0.00002
|
|
2 -0.00004 2.67657 -0.00002
|
|
3 -0.00011 -0.00001 2.90763
|
|
ion 13
|
|
1 2.66915 0.00002 0.00000
|
|
2 0.00001 2.66901 0.00003
|
|
3 0.00000 -0.00001 2.62879
|
|
ion 14
|
|
1 2.66913 -0.00006 -0.00011
|
|
2 -0.00001 2.66899 -0.00008
|
|
3 -0.00007 -0.00005 2.62877
|
|
ion 15
|
|
1 2.67679 0.00003 0.00001
|
|
2 -0.00007 2.67656 -0.00002
|
|
3 0.00008 0.00003 2.90768
|
|
ion 16
|
|
1 2.67682 0.00001 -0.00003
|
|
2 0.00004 2.67659 -0.00002
|
|
3 -0.00002 -0.00001 2.90769
|
|
ion 17
|
|
1 2.66907 0.00005 0.00002
|
|
2 0.00003 2.66905 0.00001
|
|
3 0.00009 0.00002 2.62878
|
|
ion 18
|
|
1 2.66916 -0.00003 0.00001
|
|
2 0.00007 2.66894 0.00012
|
|
3 0.00004 -0.00005 2.62878
|
|
ion 19
|
|
1 2.67677 -0.00002 0.00006
|
|
2 -0.00002 2.67664 -0.00003
|
|
3 -0.00003 -0.00007 2.90751
|
|
ion 20
|
|
1 2.67675 -0.00005 -0.00007
|
|
2 0.00002 2.67664 -0.00002
|
|
3 0.00011 0.00008 2.90769
|
|
ion 21
|
|
1 2.66912 0.00004 -0.00005
|
|
2 -0.00001 2.66895 -0.00001
|
|
3 0.00003 0.00003 2.62870
|
|
ion 22
|
|
1 2.66904 -0.00006 -0.00005
|
|
2 -0.00003 2.66898 -0.00001
|
|
3 0.00006 0.00005 2.62887
|
|
ion 23
|
|
1 2.67682 -0.00003 0.00007
|
|
2 -0.00005 2.67667 -0.00001
|
|
3 -0.00001 -0.00007 2.90769
|
|
ion 24
|
|
1 2.67678 0.00003 -0.00006
|
|
2 -0.00005 2.67662 -0.00004
|
|
3 -0.00003 -0.00005 2.90772
|
|
ion 25
|
|
1 2.66913 0.00000 0.00003
|
|
2 -0.00002 2.66884 0.00007
|
|
3 -0.00001 0.00003 2.62877
|
|
ion 26
|
|
1 2.66909 -0.00004 0.00001
|
|
2 0.00007 2.66892 -0.00008
|
|
3 0.00013 -0.00007 2.62874
|
|
ion 27
|
|
1 2.67680 0.00002 0.00003
|
|
2 -0.00002 2.67651 0.00003
|
|
3 -0.00003 0.00005 2.90779
|
|
ion 28
|
|
1 2.67678 -0.00003 0.00006
|
|
2 -0.00000 2.67659 -0.00007
|
|
3 -0.00005 -0.00002 2.90770
|
|
ion 29
|
|
1 2.66913 0.00002 0.00009
|
|
2 -0.00001 2.66891 0.00010
|
|
3 -0.00007 -0.00011 2.62876
|
|
ion 30
|
|
1 2.66909 -0.00004 -0.00006
|
|
2 0.00000 2.66899 -0.00005
|
|
3 -0.00001 0.00000 2.62875
|
|
ion 31
|
|
1 2.67679 -0.00007 0.00004
|
|
2 -0.00001 2.67649 0.00005
|
|
3 0.00005 0.00003 2.90774
|
|
ion 32
|
|
1 2.67677 -0.00003 -0.00005
|
|
2 -0.00003 2.67659 -0.00002
|
|
3 -0.00002 -0.00000 2.90772
|
|
ion 33
|
|
1 2.66911 -0.00000 0.00003
|
|
2 -0.00009 2.66898 -0.00009
|
|
3 -0.00006 -0.00001 2.62881
|
|
ion 34
|
|
1 2.66914 -0.00002 -0.00005
|
|
2 -0.00004 2.66902 0.00011
|
|
3 -0.00004 0.00003 2.62877
|
|
ion 35
|
|
1 2.67678 0.00003 0.00009
|
|
2 0.00005 2.67665 -0.00003
|
|
3 -0.00006 -0.00008 2.90764
|
|
ion 36
|
|
1 2.67685 -0.00003 -0.00002
|
|
2 -0.00005 2.67663 0.00003
|
|
3 -0.00013 0.00003 2.90775
|
|
ion 37
|
|
1 2.66909 -0.00002 0.00001
|
|
2 -0.00002 2.66902 0.00004
|
|
3 -0.00001 0.00008 2.62878
|
|
ion 38
|
|
1 2.66912 -0.00007 -0.00002
|
|
2 -0.00005 2.66897 0.00003
|
|
3 0.00000 -0.00009 2.62874
|
|
ion 39
|
|
1 2.67677 -0.00001 0.00004
|
|
2 -0.00004 2.67672 -0.00006
|
|
3 -0.00002 0.00002 2.90764
|
|
ion 40
|
|
1 2.67680 -0.00006 -0.00010
|
|
2 -0.00001 2.67667 0.00004
|
|
3 -0.00002 0.00008 2.90764
|
|
ion 41
|
|
1 2.66910 0.00002 0.00003
|
|
2 0.00005 2.66902 0.00005
|
|
3 0.00000 -0.00005 2.62880
|
|
ion 42
|
|
1 2.66918 -0.00004 -0.00007
|
|
2 -0.00001 2.66890 -0.00009
|
|
3 0.00006 -0.00009 2.62874
|
|
ion 43
|
|
1 2.67681 0.00002 0.00002
|
|
2 -0.00001 2.67654 0.00001
|
|
3 0.00022 0.00004 2.90776
|
|
ion 44
|
|
1 2.67682 0.00002 -0.00006
|
|
2 0.00001 2.67659 -0.00004
|
|
3 0.00005 0.00001 2.90774
|
|
ion 45
|
|
1 2.66913 0.00007 0.00003
|
|
2 0.00000 2.66900 -0.00000
|
|
3 0.00004 -0.00007 2.62876
|
|
ion 46
|
|
1 2.66906 0.00000 0.00000
|
|
2 -0.00002 2.66895 -0.00008
|
|
3 0.00005 -0.00004 2.62875
|
|
ion 47
|
|
1 2.67678 0.00000 -0.00000
|
|
2 -0.00005 2.67655 -0.00000
|
|
3 -0.00003 -0.00004 2.90778
|
|
ion 48
|
|
1 2.67677 -0.00005 -0.00001
|
|
2 0.00005 2.67657 0.00001
|
|
3 0.00000 -0.00005 2.90777
|
|
ion 49
|
|
1 2.66915 -0.00002 0.00008
|
|
2 0.00001 2.66899 0.00004
|
|
3 0.00005 0.00008 2.62876
|
|
ion 50
|
|
1 2.66913 -0.00001 -0.00000
|
|
2 0.00002 2.66895 0.00003
|
|
3 -0.00001 0.00004 2.62874
|
|
ion 51
|
|
1 2.67679 0.00002 0.00003
|
|
2 -0.00007 2.67657 -0.00001
|
|
3 -0.00000 -0.00004 2.90763
|
|
ion 52
|
|
1 2.67680 0.00002 0.00001
|
|
2 0.00001 2.67660 -0.00002
|
|
3 -0.00005 -0.00004 2.90764
|
|
ion 53
|
|
1 2.66912 -0.00003 0.00003
|
|
2 0.00003 2.66899 0.00006
|
|
3 -0.00002 0.00002 2.62867
|
|
ion 54
|
|
1 2.66908 -0.00012 0.00002
|
|
2 0.00001 2.66892 -0.00005
|
|
3 -0.00000 0.00002 2.62874
|
|
ion 55
|
|
1 2.67681 -0.00002 -0.00000
|
|
2 0.00001 2.67668 -0.00005
|
|
3 0.00008 0.00004 2.90775
|
|
ion 56
|
|
1 2.67675 -0.00009 -0.00007
|
|
2 -0.00001 2.67660 -0.00003
|
|
3 0.00008 0.00004 2.90775
|
|
ion 57
|
|
1 2.66907 0.00005 -0.00000
|
|
2 0.00002 2.66892 0.00002
|
|
3 -0.00002 -0.00003 2.62888
|
|
ion 58
|
|
1 2.66909 0.00003 -0.00009
|
|
2 -0.00002 2.66899 -0.00012
|
|
3 0.00003 -0.00008 2.62878
|
|
ion 59
|
|
1 2.67679 -0.00006 0.00000
|
|
2 -0.00005 2.67658 -0.00003
|
|
3 -0.00002 -0.00002 2.90776
|
|
ion 60
|
|
1 2.67675 0.00002 -0.00004
|
|
2 -0.00003 2.67660 -0.00002
|
|
3 0.00007 0.00009 2.90772
|
|
ion 61
|
|
1 2.66910 0.00005 -0.00001
|
|
2 -0.00003 2.66893 0.00005
|
|
3 0.00005 -0.00011 2.62885
|
|
ion 62
|
|
1 2.66912 -0.00001 -0.00007
|
|
2 -0.00007 2.66897 -0.00004
|
|
3 0.00003 0.00001 2.62867
|
|
ion 63
|
|
1 2.67679 0.00003 0.00006
|
|
2 -0.00004 2.67651 -0.00001
|
|
3 -0.00002 -0.00002 2.90776
|
|
ion 64
|
|
1 2.67678 -0.00003 -0.00006
|
|
2 -0.00001 2.67659 0.00001
|
|
3 -0.00007 -0.00001 2.90770
|
|
ion 65
|
|
1 -2.69555 0.00006 0.00007
|
|
2 -0.00006 -2.69524 0.00004
|
|
3 0.00002 -0.00011 -2.73270
|
|
ion 66
|
|
1 -2.69543 -0.00012 -0.00007
|
|
2 -0.00001 -2.69533 0.00017
|
|
3 0.00004 0.00029 -2.73268
|
|
ion 67
|
|
1 -2.65058 0.00008 0.00004
|
|
2 -0.00000 -2.65017 -0.00014
|
|
3 0.00011 0.00006 -2.80380
|
|
ion 68
|
|
1 -2.65055 0.00006 -0.00006
|
|
2 -0.00010 -2.65031 -0.00002
|
|
3 0.00006 0.00001 -2.80381
|
|
ion 69
|
|
1 -2.69534 0.00008 -0.00015
|
|
2 0.00004 -2.69520 0.00002
|
|
3 -0.00004 -0.00013 -2.73273
|
|
ion 70
|
|
1 -2.69551 0.00004 0.00004
|
|
2 -0.00002 -2.69524 -0.00020
|
|
3 0.00005 -0.00001 -2.73243
|
|
ion 71
|
|
1 -2.65042 0.00007 0.00004
|
|
2 -0.00002 -2.65020 0.00005
|
|
3 -0.00018 0.00008 -2.80397
|
|
ion 72
|
|
1 -2.65027 -0.00003 -0.00009
|
|
2 0.00010 -2.65040 -0.00000
|
|
3 -0.00019 0.00027 -2.80378
|
|
ion 73
|
|
1 -2.69541 0.00011 -0.00010
|
|
2 -0.00007 -2.69522 0.00003
|
|
3 0.00017 0.00008 -2.73269
|
|
ion 74
|
|
1 -2.69564 -0.00005 0.00011
|
|
2 -0.00004 -2.69545 -0.00005
|
|
3 0.00005 0.00009 -2.73268
|
|
ion 75
|
|
1 -2.65053 0.00005 -0.00008
|
|
2 0.00003 -2.65018 0.00003
|
|
3 0.00004 -0.00010 -2.80366
|
|
ion 76
|
|
1 -2.65040 -0.00006 -0.00000
|
|
2 -0.00007 -2.65041 0.00001
|
|
3 -0.00021 -0.00004 -2.80376
|
|
ion 77
|
|
1 -2.69534 -0.00002 0.00011
|
|
2 0.00008 -2.69521 -0.00000
|
|
3 0.00009 -0.00021 -2.73242
|
|
ion 78
|
|
1 -2.69546 0.00001 -0.00007
|
|
2 0.00014 -2.69534 -0.00007
|
|
3 -0.00007 -0.00010 -2.73255
|
|
ion 79
|
|
1 -2.65050 0.00005 0.00000
|
|
2 0.00006 -2.65022 0.00008
|
|
3 0.00009 0.00003 -2.80383
|
|
ion 80
|
|
1 -2.65034 -0.00003 -0.00018
|
|
2 -0.00005 -2.65036 -0.00010
|
|
3 0.00008 -0.00013 -2.80378
|
|
ion 81
|
|
1 -2.69545 0.00004 0.00002
|
|
2 0.00004 -2.69517 -0.00004
|
|
3 0.00015 -0.00000 -2.73255
|
|
ion 82
|
|
1 -2.69548 0.00013 0.00009
|
|
2 0.00001 -2.69527 0.00008
|
|
3 -0.00008 -0.00011 -2.73268
|
|
ion 83
|
|
1 -2.65041 0.00012 0.00002
|
|
2 0.00005 -2.65015 0.00007
|
|
3 -0.00005 0.00004 -2.80401
|
|
ion 84
|
|
1 -2.65060 -0.00003 0.00005
|
|
2 -0.00002 -2.65023 -0.00010
|
|
3 -0.00009 0.00031 -2.80392
|
|
ion 85
|
|
1 -2.69545 0.00002 0.00007
|
|
2 -0.00004 -2.69535 -0.00001
|
|
3 0.00004 -0.00002 -2.73268
|
|
ion 86
|
|
1 -2.69542 -0.00007 -0.00005
|
|
2 0.00006 -2.69518 0.00008
|
|
3 0.00011 0.00016 -2.73277
|
|
ion 87
|
|
1 -2.65040 0.00004 -0.00002
|
|
2 -0.00000 -2.65022 0.00001
|
|
3 -0.00008 0.00012 -2.80383
|
|
ion 88
|
|
1 -2.65031 0.00001 0.00008
|
|
2 0.00005 -2.65045 0.00005
|
|
3 -0.00021 -0.00000 -2.80378
|
|
ion 89
|
|
1 -2.69541 0.00001 0.00014
|
|
2 -0.00003 -2.69531 0.00002
|
|
3 -0.00011 -0.00013 -2.73283
|
|
ion 90
|
|
1 -2.69555 -0.00005 -0.00011
|
|
2 0.00003 -2.69536 -0.00012
|
|
3 0.00027 -0.00005 -2.73252
|
|
ion 91
|
|
1 -2.65047 -0.00002 0.00001
|
|
2 0.00015 -2.65024 0.00011
|
|
3 -0.00005 0.00017 -2.80413
|
|
ion 92
|
|
1 -2.65038 -0.00001 0.00004
|
|
2 -0.00005 -2.65036 0.00010
|
|
3 -0.00011 -0.00003 -2.80384
|
|
ion 93
|
|
1 -2.69540 -0.00002 -0.00017
|
|
2 0.00012 -2.69536 0.00003
|
|
3 0.00006 -0.00003 -2.73269
|
|
ion 94
|
|
1 -2.69564 0.00003 0.00017
|
|
2 -0.00003 -2.69533 0.00008
|
|
3 0.00008 0.00004 -2.73273
|
|
ion 95
|
|
1 -2.65044 0.00010 -0.00003
|
|
2 0.00002 -2.65004 -0.00002
|
|
3 0.00006 -0.00002 -2.80397
|
|
ion 96
|
|
1 -2.65049 -0.00010 -0.00002
|
|
2 -0.00005 -2.65045 -0.00010
|
|
3 -0.00017 0.00007 -2.80398
|
|
ion 97
|
|
1 -2.69543 0.00006 -0.00004
|
|
2 -0.00001 -2.69529 0.00004
|
|
3 -0.00002 -0.00009 -2.73272
|
|
ion 98
|
|
1 -2.69546 0.00001 0.00009
|
|
2 0.00004 -2.69535 0.00010
|
|
3 -0.00003 0.00004 -2.73266
|
|
ion 99
|
|
1 -2.65048 0.00003 -0.00002
|
|
2 0.00012 -2.65007 -0.00010
|
|
3 0.00001 -0.00012 -2.80387
|
|
ion 100
|
|
1 -2.65060 0.00006 -0.00000
|
|
2 -0.00014 -2.65047 0.00000
|
|
3 -0.00013 0.00005 -2.80386
|
|
ion 101
|
|
1 -2.69545 -0.00004 -0.00013
|
|
2 0.00014 -2.69520 -0.00001
|
|
3 -0.00006 -0.00016 -2.73248
|
|
ion 102
|
|
1 -2.69539 0.00002 0.00004
|
|
2 0.00004 -2.69529 -0.00014
|
|
3 -0.00008 0.00010 -2.73247
|
|
ion 103
|
|
1 -2.65039 0.00009 0.00000
|
|
2 0.00002 -2.65031 -0.00008
|
|
3 0.00004 0.00012 -2.80383
|
|
ion 104
|
|
1 -2.65032 -0.00001 0.00002
|
|
2 0.00001 -2.65048 -0.00008
|
|
3 -0.00009 0.00018 -2.80385
|
|
ion 105
|
|
1 -2.69539 -0.00001 0.00004
|
|
2 0.00001 -2.69522 0.00013
|
|
3 0.00003 0.00009 -2.73249
|
|
ion 106
|
|
1 -2.69546 -0.00004 -0.00006
|
|
2 0.00002 -2.69525 0.00004
|
|
3 0.00006 0.00001 -2.73254
|
|
ion 107
|
|
1 -2.65050 0.00015 -0.00006
|
|
2 0.00002 -2.65025 0.00002
|
|
3 0.00021 0.00007 -2.80359
|
|
ion 108
|
|
1 -2.65028 -0.00007 0.00002
|
|
2 -0.00002 -2.65026 0.00005
|
|
3 -0.00005 0.00010 -2.80372
|
|
ion 109
|
|
1 -2.69538 0.00007 -0.00001
|
|
2 -0.00009 -2.69531 -0.00001
|
|
3 0.00001 -0.00004 -2.73256
|
|
ion 110
|
|
1 -2.69559 0.00010 -0.00003
|
|
2 -0.00006 -2.69529 0.00003
|
|
3 0.00014 -0.00011 -2.73263
|
|
ion 111
|
|
1 -2.65043 0.00008 0.00006
|
|
2 -0.00001 -2.65016 0.00013
|
|
3 -0.00008 -0.00003 -2.80392
|
|
ion 112
|
|
1 -2.65059 -0.00006 -0.00007
|
|
2 0.00001 -2.65039 0.00009
|
|
3 0.00006 0.00000 -2.80381
|
|
ion 113
|
|
1 -2.69537 0.00008 0.00002
|
|
2 -0.00002 -2.69523 -0.00003
|
|
3 0.00009 -0.00016 -2.73260
|
|
ion 114
|
|
1 -2.69547 -0.00006 0.00012
|
|
2 0.00007 -2.69530 0.00005
|
|
3 -0.00009 -0.00006 -2.73246
|
|
ion 115
|
|
1 -2.65054 -0.00000 -0.00004
|
|
2 0.00003 -2.65030 0.00003
|
|
3 -0.00002 0.00016 -2.80399
|
|
ion 116
|
|
1 -2.65054 -0.00014 -0.00001
|
|
2 -0.00005 -2.65038 0.00002
|
|
3 -0.00016 -0.00004 -2.80389
|
|
ion 117
|
|
1 -2.69542 -0.00006 0.00000
|
|
2 -0.00000 -2.69528 -0.00006
|
|
3 0.00001 -0.00014 -2.73274
|
|
ion 118
|
|
1 -2.69551 -0.00005 0.00006
|
|
2 0.00006 -2.69527 0.00000
|
|
3 0.00001 0.00005 -2.73281
|
|
ion 119
|
|
1 -2.65052 -0.00003 -0.00001
|
|
2 0.00005 -2.65030 -0.00005
|
|
3 -0.00001 0.00001 -2.80378
|
|
ion 120
|
|
1 -2.65027 -0.00010 0.00000
|
|
2 -0.00016 -2.65039 -0.00001
|
|
3 0.00004 -0.00006 -2.80401
|
|
ion 121
|
|
1 -2.69544 -0.00002 -0.00001
|
|
2 0.00004 -2.69529 0.00013
|
|
3 -0.00008 -0.00021 -2.73262
|
|
ion 122
|
|
1 -2.69546 0.00011 -0.00000
|
|
2 0.00002 -2.69536 -0.00004
|
|
3 0.00006 -0.00011 -2.73257
|
|
ion 123
|
|
1 -2.65044 0.00012 0.00015
|
|
2 0.00010 -2.65012 0.00008
|
|
3 -0.00014 0.00009 -2.80389
|
|
ion 124
|
|
1 -2.65036 -0.00007 -0.00006
|
|
2 -0.00000 -2.65033 0.00001
|
|
3 -0.00004 0.00000 -2.80381
|
|
ion 125
|
|
1 -2.69539 0.00007 -0.00003
|
|
2 0.00000 -2.69534 -0.00002
|
|
3 0.00015 -0.00011 -2.73270
|
|
ion 126
|
|
1 -2.69563 -0.00003 0.00015
|
|
2 0.00003 -2.69544 0.00000
|
|
3 0.00011 0.00010 -2.73264
|
|
ion 127
|
|
1 -2.65038 0.00011 -0.00000
|
|
2 0.00002 -2.65010 -0.00001
|
|
3 0.00002 0.00017 -2.80383
|
|
ion 128
|
|
1 -2.65047 -0.00005 0.00008
|
|
2 -0.00002 -2.65029 -0.00005
|
|
3 -0.00012 0.00003 -2.80397
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 8014.7641: real time 8025.7645
|
|
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): 8036.024
|
|
User time (sec): 7946.051
|
|
System time (sec): 89.973
|
|
Elapsed time (sec): 8047.116
|
|
|
|
Maximum memory used (kb): 11812348.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24423664
|
|
Major page faults: 0
|
|
Voluntary context switches: 150775
|