10677 lines
435 KiBLFS
Plaintext
10677 lines
435 KiBLFS
Plaintext
vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
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executed on LinuxNV date 2024.11.23 17:24:27
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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 0.251- 65 1.87 67 1.90 83 1.90 71 1.90 5 3.09 21 3.09 13 3.09 29 3.09
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17 3.09 49 3.09 8 3.09 20 3.09 4 3.09 3 3.09 19 3.09 7 3.09
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2 0.125 0.417 0.751- 66 1.87 76 1.90 92 1.90 72 1.90 6 3.09 14 3.09 22 3.09 30 3.09
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18 3.09 50 3.09 7 3.09 11 3.09 27 3.09 12 3.09 28 3.09 8 3.09
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3 0.000 0.000 0.001- 67 1.87 70 1.90 74 1.90 122 1.90 7 3.09 55 3.09 51 3.09 19 3.09
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15 3.09 63 3.09 6 3.09 58 3.09 10 3.09 1 3.09 49 3.09 13 3.09
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4 0.000 1.000 0.501- 68 1.87 77 1.90 65 1.90 113 1.90 8 3.09 56 3.09 52 3.09 20 3.09
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16 3.09 64 3.09 13 3.09 49 3.09 1 3.09 58 3.09 10 3.09 6 3.09
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5 0.000 0.333 0.251- 69 1.87 71 1.90 119 1.90 75 1.90 1 3.09 49 3.09 9 3.09 57 3.09
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53 3.09 21 3.09 12 3.09 56 3.09 8 3.09 7 3.09 55 3.09 11 3.09
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6 0.000 0.167 0.751- 70 1.87 72 1.90 120 1.90 68 1.90 2 3.09 10 3.09 50 3.09 58 3.09
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54 3.09 22 3.09 3 3.09 55 3.09 7 3.09 56 3.09 8 3.09 4 3.09
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7 0.125 0.250 0.001- 71 1.87 66 1.90 70 1.90 86 1.90 3 3.09 19 3.09 11 3.09 27 3.09
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23 3.09 55 3.09 2 3.09 22 3.09 6 3.09 5 3.09 21 3.09 1 3.09
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8 0.125 0.250 0.501- 72 1.87 65 1.90 69 1.90 85 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 0.251- 73 1.87 75 1.90 91 1.90 79 1.90 5 3.09 13 3.09 21 3.09 29 3.09
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25 3.09 57 3.09 16 3.09 12 3.09 28 3.09 27 3.09 11 3.09 15 3.09
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10 0.125 0.917 0.751- 74 1.87 68 1.90 84 1.90 80 1.90 6 3.09 14 3.09 22 3.09 30 3.09
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26 3.09 58 3.09 15 3.09 3 3.09 19 3.09 4 3.09 20 3.09 16 3.09
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11 0.000 0.500 0.001- 75 1.87 78 1.90 66 1.90 114 1.90 7 3.09 15 3.09 55 3.09 63 3.09
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59 3.09 27 3.09 14 3.09 50 3.09 2 3.09 9 3.09 57 3.09 5 3.09
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12 0.000 0.500 0.501- 76 1.87 69 1.90 73 1.90 121 1.90 8 3.09 16 3.09 56 3.09 64 3.09
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60 3.09 28 3.09 5 3.09 9 3.09 57 3.09 2 3.09 50 3.09 14 3.09
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13 0.000 0.833 0.251- 77 1.87 79 1.90 127 1.90 67 1.90 9 3.09 57 3.09 49 3.09 1 3.09
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29 3.09 61 3.09 4 3.09 16 3.09 64 3.09 63 3.09 15 3.09 3 3.09
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14 0.000 0.667 0.751- 78 1.87 80 1.90 128 1.90 76 1.90 2 3.09 10 3.09 50 3.09 58 3.09
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30 3.09 62 3.09 11 3.09 15 3.09 63 3.09 16 3.09 64 3.09 12 3.09
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15 0.125 0.750 0.001- 79 1.87 74 1.90 78 1.90 94 1.90 11 3.09 27 3.09 31 3.09 63 3.09
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19 3.09 3 3.09 10 3.09 14 3.09 30 3.09 29 3.09 13 3.09 9 3.09
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16 0.125 0.750 0.501- 80 1.87 73 1.90 77 1.90 93 1.90 12 3.09 28 3.09 32 3.09 64 3.09
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20 3.09 4 3.09 9 3.09 13 3.09 29 3.09 14 3.09 30 3.09 10 3.09
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17 0.375 0.083 0.251- 81 1.87 83 1.90 99 1.90 87 1.90 21 3.09 37 3.09 29 3.09 45 3.09
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1 3.09 33 3.09 24 3.09 20 3.09 36 3.09 35 3.09 19 3.09 23 3.09
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18 0.375 0.417 0.751- 82 1.87 92 1.90 108 1.90 88 1.90 22 3.09 30 3.09 38 3.09 46 3.09
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2 3.09 34 3.09 23 3.09 43 3.09 27 3.09 44 3.09 28 3.09 24 3.09
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19 0.250 0.000 0.001- 83 1.87 86 1.90 74 1.90 90 1.90 7 3.09 23 3.09 3 3.09 35 3.09
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31 3.09 15 3.09 22 3.09 10 3.09 26 3.09 17 3.09 1 3.09 29 3.09
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20 0.250 1.000 0.501- 84 1.87 93 1.90 65 1.90 81 1.90 8 3.09 24 3.09 4 3.09 36 3.09
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32 3.09 16 3.09 29 3.09 1 3.09 17 3.09 26 3.09 10 3.09 22 3.09
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21 0.250 0.333 0.251- 85 1.87 71 1.90 87 1.90 91 1.90 1 3.09 17 3.09 9 3.09 25 3.09
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5 3.09 37 3.09 28 3.09 24 3.09 8 3.09 7 3.09 23 3.09 27 3.09
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22 0.250 0.167 0.751- 86 1.87 72 1.90 88 1.90 84 1.90 2 3.09 10 3.09 18 3.09 26 3.09
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6 3.09 38 3.09 19 3.09 7 3.09 23 3.09 8 3.09 24 3.09 20 3.09
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23 0.375 0.250 0.001- 87 1.87 82 1.90 86 1.90 102 1.90 19 3.09 35 3.09 27 3.09 43 3.09
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39 3.09 7 3.09 18 3.09 22 3.09 38 3.09 37 3.09 21 3.09 17 3.09
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24 0.375 0.250 0.501- 88 1.87 81 1.90 85 1.90 101 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 0.251- 89 1.87 91 1.90 107 1.90 95 1.90 21 3.09 29 3.09 37 3.09 45 3.09
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41 3.09 9 3.09 32 3.09 44 3.09 28 3.09 27 3.09 43 3.09 31 3.09
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26 0.375 0.917 0.751- 90 1.87 84 1.90 100 1.90 96 1.90 22 3.09 30 3.09 38 3.09 46 3.09
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42 3.09 10 3.09 31 3.09 35 3.09 19 3.09 36 3.09 20 3.09 32 3.09
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27 0.250 0.500 0.001- 91 1.87 94 1.90 66 1.90 82 1.90 7 3.09 15 3.09 23 3.09 31 3.09
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11 3.09 43 3.09 30 3.09 2 3.09 18 3.09 25 3.09 9 3.09 21 3.09
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28 0.250 0.500 0.501- 92 1.87 85 1.90 89 1.90 73 1.90 8 3.09 16 3.09 24 3.09 32 3.09
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12 3.09 44 3.09 21 3.09 9 3.09 25 3.09 18 3.09 2 3.09 30 3.09
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29 0.250 0.833 0.251- 93 1.87 79 1.90 95 1.90 83 1.90 9 3.09 25 3.09 17 3.09 1 3.09
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13 3.09 45 3.09 20 3.09 32 3.09 16 3.09 15 3.09 31 3.09 19 3.09
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30 0.250 0.667 0.751- 94 1.87 80 1.90 96 1.90 92 1.90 2 3.09 10 3.09 18 3.09 26 3.09
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14 3.09 46 3.09 27 3.09 31 3.09 15 3.09 32 3.09 16 3.09 28 3.09
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31 0.375 0.750 0.001- 95 1.87 90 1.90 94 1.90 110 1.90 27 3.09 43 3.09 15 3.09 47 3.09
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19 3.09 35 3.09 26 3.09 46 3.09 30 3.09 29 3.09 45 3.09 25 3.09
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32 0.375 0.750 0.501- 96 1.87 89 1.90 93 1.90 109 1.90 28 3.09 44 3.09 16 3.09 48 3.09
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20 3.09 36 3.09 25 3.09 45 3.09 29 3.09 46 3.09 30 3.09 26 3.09
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33 0.625 0.083 0.251- 97 1.87 99 1.90 115 1.90 103 1.90 37 3.09 53 3.09 45 3.09 61 3.09
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17 3.09 49 3.09 40 3.09 36 3.09 52 3.09 51 3.09 35 3.09 39 3.09
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34 0.625 0.417 0.751- 98 1.87 108 1.90 124 1.90 104 1.90 38 3.09 46 3.09 54 3.09 62 3.09
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18 3.09 50 3.09 39 3.09 59 3.09 43 3.09 60 3.09 44 3.09 40 3.09
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35 0.500 0.000 0.001- 99 1.87 102 1.90 90 1.90 106 1.90 23 3.09 39 3.09 19 3.09 51 3.09
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47 3.09 31 3.09 38 3.09 26 3.09 42 3.09 33 3.09 17 3.09 45 3.09
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36 0.500 1.000 0.501- 100 1.87 109 1.90 81 1.90 97 1.90 24 3.09 40 3.09 20 3.09 52 3.09
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48 3.09 32 3.09 45 3.09 17 3.09 33 3.09 42 3.09 26 3.09 38 3.09
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37 0.500 0.333 0.251- 101 1.87 87 1.90 103 1.90 107 1.90 17 3.09 33 3.09 25 3.09 41 3.09
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21 3.09 53 3.09 44 3.09 40 3.09 24 3.09 23 3.09 39 3.09 43 3.09
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38 0.500 0.167 0.751- 102 1.87 88 1.90 104 1.90 100 1.90 18 3.09 26 3.09 34 3.09 42 3.09
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22 3.09 54 3.09 35 3.09 23 3.09 39 3.09 24 3.09 40 3.09 36 3.09
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39 0.625 0.250 0.001- 103 1.87 98 1.90 102 1.90 118 1.90 35 3.09 51 3.09 43 3.09 59 3.09
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55 3.09 23 3.09 34 3.09 38 3.09 54 3.09 53 3.09 37 3.09 33 3.09
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40 0.625 0.250 0.501- 104 1.87 97 1.90 101 1.90 117 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 0.251- 105 1.87 107 1.90 123 1.90 111 1.90 37 3.09 45 3.09 53 3.09 61 3.09
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57 3.09 25 3.09 48 3.09 60 3.09 44 3.09 43 3.09 59 3.09 47 3.09
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42 0.625 0.917 0.751- 106 1.87 100 1.90 116 1.90 112 1.90 38 3.09 46 3.09 54 3.09 62 3.09
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58 3.09 26 3.09 47 3.09 51 3.09 35 3.09 52 3.09 36 3.09 48 3.09
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43 0.500 0.500 0.001- 107 1.87 110 1.90 82 1.90 98 1.90 23 3.09 31 3.09 39 3.09 47 3.09
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27 3.09 59 3.09 46 3.09 18 3.09 34 3.09 41 3.09 25 3.09 37 3.09
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44 0.500 0.500 0.501- 108 1.87 101 1.90 105 1.90 89 1.90 24 3.09 32 3.09 40 3.09 48 3.09
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28 3.09 60 3.09 37 3.09 25 3.09 41 3.09 34 3.09 18 3.09 46 3.09
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45 0.500 0.833 0.251- 109 1.87 95 1.90 111 1.90 99 1.90 25 3.09 41 3.09 33 3.09 17 3.09
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29 3.09 61 3.09 36 3.09 48 3.09 32 3.09 31 3.09 47 3.09 35 3.09
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46 0.500 0.667 0.751- 110 1.87 96 1.90 112 1.90 108 1.90 18 3.09 26 3.09 34 3.09 42 3.09
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30 3.09 62 3.09 43 3.09 47 3.09 31 3.09 48 3.09 32 3.09 44 3.09
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47 0.625 0.750 0.001- 111 1.87 106 1.90 110 1.90 126 1.90 43 3.09 59 3.09 31 3.09 63 3.09
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35 3.09 51 3.09 42 3.09 62 3.09 46 3.09 45 3.09 61 3.09 41 3.09
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48 0.625 0.750 0.501- 112 1.87 105 1.90 109 1.90 125 1.90 44 3.09 60 3.09 32 3.09 64 3.09
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36 3.09 52 3.09 41 3.09 61 3.09 45 3.09 62 3.09 46 3.09 42 3.09
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49 0.875 0.083 0.251- 113 1.87 67 1.90 115 1.90 119 1.90 5 3.09 53 3.09 13 3.09 61 3.09
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1 3.09 33 3.09 56 3.09 52 3.09 4 3.09 3 3.09 51 3.09 55 3.09
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50 0.875 0.417 0.751- 114 1.87 76 1.90 124 1.90 120 1.90 6 3.09 14 3.09 54 3.09 62 3.09
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2 3.09 34 3.09 55 3.09 59 3.09 11 3.09 60 3.09 12 3.09 56 3.09
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51 0.750 0.000 0.001- 115 1.87 118 1.90 106 1.90 122 1.90 39 3.09 55 3.09 3 3.09 35 3.09
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47 3.09 63 3.09 54 3.09 58 3.09 42 3.09 33 3.09 49 3.09 61 3.09
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52 0.750 1.000 0.501- 116 1.87 125 1.90 97 1.90 113 1.90 40 3.09 56 3.09 4 3.09 36 3.09
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48 3.09 64 3.09 61 3.09 49 3.09 33 3.09 42 3.09 58 3.09 54 3.09
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53 0.750 0.333 0.251- 117 1.87 103 1.90 119 1.90 123 1.90 33 3.09 49 3.09 41 3.09 57 3.09
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37 3.09 5 3.09 60 3.09 40 3.09 56 3.09 55 3.09 39 3.09 59 3.09
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54 0.750 0.167 0.751- 118 1.87 104 1.90 120 1.90 116 1.90 34 3.09 42 3.09 50 3.09 58 3.09
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38 3.09 6 3.09 51 3.09 55 3.09 39 3.09 56 3.09 40 3.09 52 3.09
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55 0.875 0.250 0.001- 119 1.87 114 1.90 118 1.90 70 1.90 3 3.09 51 3.09 11 3.09 59 3.09
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7 3.09 39 3.09 50 3.09 54 3.09 6 3.09 5 3.09 53 3.09 49 3.09
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56 0.875 0.250 0.501- 120 1.87 113 1.90 117 1.90 69 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 0.251- 121 1.87 75 1.90 123 1.90 127 1.90 5 3.09 13 3.09 53 3.09 61 3.09
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9 3.09 41 3.09 64 3.09 12 3.09 60 3.09 59 3.09 11 3.09 63 3.09
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58 0.875 0.917 0.751- 122 1.87 116 1.90 68 1.90 128 1.90 6 3.09 14 3.09 54 3.09 62 3.09
|
|
10 3.09 42 3.09 63 3.09 51 3.09 3 3.09 52 3.09 4 3.09 64 3.09
|
|
59 0.750 0.500 0.001- 123 1.87 126 1.90 98 1.90 114 1.90 39 3.09 47 3.09 55 3.09 63 3.09
|
|
43 3.09 11 3.09 62 3.09 50 3.09 34 3.09 41 3.09 57 3.09 53 3.09
|
|
60 0.750 0.500 0.501- 124 1.87 117 1.90 121 1.90 105 1.90 40 3.09 48 3.09 56 3.09 64 3.09
|
|
44 3.09 12 3.09 53 3.09 57 3.09 41 3.09 34 3.09 50 3.09 62 3.09
|
|
61 0.750 0.833 0.251- 125 1.87 111 1.90 127 1.90 115 1.90 41 3.09 57 3.09 49 3.09 33 3.09
|
|
13 3.09 45 3.09 52 3.09 48 3.09 64 3.09 63 3.09 47 3.09 51 3.09
|
|
62 0.750 0.667 0.751- 126 1.87 112 1.90 128 1.90 124 1.90 34 3.09 42 3.09 50 3.09 58 3.09
|
|
14 3.09 46 3.09 59 3.09 47 3.09 63 3.09 48 3.09 64 3.09 60 3.09
|
|
63 0.875 0.750 0.001- 127 1.87 122 1.90 126 1.90 78 1.90 11 3.09 59 3.09 47 3.09 15 3.09
|
|
51 3.09 3 3.09 58 3.09 14 3.09 62 3.09 61 3.09 13 3.09 57 3.09
|
|
64 0.875 0.750 0.501- 128 1.87 121 1.90 125 1.90 77 1.90 12 3.09 60 3.09 48 3.09 16 3.09
|
|
52 3.09 4 3.09 57 3.09 13 3.09 61 3.09 14 3.09 62 3.09 58 3.09
|
|
65 0.125 0.083 0.436- 1 1.87 8 1.90 4 1.90 20 1.90
|
|
66 0.125 0.417 0.936- 2 1.87 7 1.90 11 1.90 27 1.90
|
|
67 0.000 0.000 0.186- 3 1.87 1 1.90 49 1.90 13 1.90
|
|
68 0.000 1.000 0.686- 4 1.87 10 1.90 58 1.90 6 1.90
|
|
69 0.000 0.333 0.436- 5 1.87 12 1.90 8 1.90 56 1.90
|
|
70 0.000 0.167 0.936- 6 1.87 3 1.90 7 1.90 55 1.90
|
|
71 0.125 0.250 0.186- 7 1.87 5 1.90 21 1.90 1 1.90
|
|
72 0.125 0.250 0.686- 8 1.87 6 1.90 22 1.90 2 1.90
|
|
73 0.125 0.583 0.436- 9 1.87 16 1.90 12 1.90 28 1.90
|
|
74 0.125 0.917 0.936- 10 1.87 15 1.90 3 1.90 19 1.90
|
|
75 0.000 0.500 0.186- 11 1.87 9 1.90 57 1.90 5 1.90
|
|
76 0.000 0.500 0.686- 12 1.87 2 1.90 50 1.90 14 1.90
|
|
77 0.000 0.833 0.436- 13 1.87 4 1.90 16 1.90 64 1.90
|
|
78 0.000 0.667 0.936- 14 1.87 11 1.90 15 1.90 63 1.90
|
|
79 0.125 0.750 0.186- 15 1.87 13 1.90 29 1.90 9 1.90
|
|
80 0.125 0.750 0.686- 16 1.87 14 1.90 30 1.90 10 1.90
|
|
81 0.375 0.083 0.436- 17 1.87 24 1.90 20 1.90 36 1.90
|
|
82 0.375 0.417 0.936- 18 1.87 23 1.90 27 1.90 43 1.90
|
|
83 0.250 0.000 0.186- 19 1.87 17 1.90 1 1.90 29 1.90
|
|
84 0.250 1.000 0.686- 20 1.87 10 1.90 26 1.90 22 1.90
|
|
85 0.250 0.333 0.436- 21 1.87 28 1.90 24 1.90 8 1.90
|
|
86 0.250 0.167 0.936- 22 1.87 19 1.90 7 1.90 23 1.90
|
|
87 0.375 0.250 0.186- 23 1.87 21 1.90 37 1.90 17 1.90
|
|
88 0.375 0.250 0.686- 24 1.87 22 1.90 38 1.90 18 1.90
|
|
89 0.375 0.583 0.436- 25 1.87 32 1.90 28 1.90 44 1.90
|
|
90 0.375 0.917 0.936- 26 1.87 31 1.90 19 1.90 35 1.90
|
|
91 0.250 0.500 0.186- 27 1.87 25 1.90 9 1.90 21 1.90
|
|
92 0.250 0.500 0.686- 28 1.87 18 1.90 2 1.90 30 1.90
|
|
93 0.250 0.833 0.436- 29 1.87 20 1.90 16 1.90 32 1.90
|
|
94 0.250 0.667 0.936- 30 1.87 27 1.90 15 1.90 31 1.90
|
|
95 0.375 0.750 0.186- 31 1.87 29 1.90 45 1.90 25 1.90
|
|
96 0.375 0.750 0.686- 32 1.87 30 1.90 46 1.90 26 1.90
|
|
97 0.625 0.083 0.436- 33 1.87 40 1.90 36 1.90 52 1.90
|
|
98 0.625 0.417 0.936- 34 1.87 39 1.90 43 1.90 59 1.90
|
|
99 0.500 0.000 0.186- 35 1.87 33 1.90 17 1.90 45 1.90
|
|
100 0.500 1.000 0.686- 36 1.87 26 1.90 42 1.90 38 1.90
|
|
101 0.500 0.333 0.436- 37 1.87 44 1.90 40 1.90 24 1.90
|
|
102 0.500 0.167 0.936- 38 1.87 35 1.90 23 1.90 39 1.90
|
|
103 0.625 0.250 0.186- 39 1.87 37 1.90 53 1.90 33 1.90
|
|
104 0.625 0.250 0.686- 40 1.87 38 1.90 54 1.90 34 1.90
|
|
105 0.625 0.583 0.436- 41 1.87 48 1.90 44 1.90 60 1.90
|
|
106 0.625 0.917 0.936- 42 1.87 47 1.90 35 1.90 51 1.90
|
|
107 0.500 0.500 0.186- 43 1.87 41 1.90 25 1.90 37 1.90
|
|
108 0.500 0.500 0.686- 44 1.87 34 1.90 18 1.90 46 1.90
|
|
109 0.500 0.833 0.436- 45 1.87 36 1.90 32 1.90 48 1.90
|
|
110 0.500 0.667 0.936- 46 1.87 43 1.90 31 1.90 47 1.90
|
|
111 0.625 0.750 0.186- 47 1.87 45 1.90 61 1.90 41 1.90
|
|
112 0.625 0.750 0.686- 48 1.87 46 1.90 62 1.90 42 1.90
|
|
113 0.875 0.083 0.436- 49 1.87 56 1.90 52 1.90 4 1.90
|
|
114 0.875 0.417 0.936- 50 1.87 55 1.90 11 1.90 59 1.90
|
|
115 0.750 0.000 0.186- 51 1.87 49 1.90 33 1.90 61 1.90
|
|
116 0.750 1.000 0.686- 52 1.87 42 1.90 58 1.90 54 1.90
|
|
117 0.750 0.333 0.436- 53 1.87 60 1.90 56 1.90 40 1.90
|
|
118 0.750 0.167 0.936- 54 1.87 51 1.90 39 1.90 55 1.90
|
|
119 0.875 0.250 0.186- 55 1.87 53 1.90 5 1.90 49 1.90
|
|
120 0.875 0.250 0.686- 56 1.87 54 1.90 6 1.90 50 1.90
|
|
121 0.875 0.583 0.436- 57 1.87 64 1.90 60 1.90 12 1.90
|
|
122 0.875 0.917 0.936- 58 1.87 63 1.90 3 1.90 51 1.90
|
|
123 0.750 0.500 0.186- 59 1.87 57 1.90 41 1.90 53 1.90
|
|
124 0.750 0.500 0.686- 60 1.87 50 1.90 34 1.90 62 1.90
|
|
125 0.750 0.833 0.436- 61 1.87 52 1.90 48 1.90 64 1.90
|
|
126 0.750 0.667 0.936- 62 1.87 59 1.90 47 1.90 63 1.90
|
|
127 0.875 0.750 0.186- 63 1.87 61 1.90 13 1.90 57 1.90
|
|
128 0.875 0.750 0.686- 64 1.87 62 1.90 14 1.90 58 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 0.083327200 0.250721000
|
|
0.125000000 0.416673000 0.750721000
|
|
0.000000000 0.000010000 0.000620000
|
|
0.000000000 0.999993488 0.500620000
|
|
0.000000000 0.333327000 0.250721000
|
|
0.000000000 0.166673000 0.750721000
|
|
0.125000000 0.250007000 0.000620000
|
|
0.125000000 0.249993000 0.500620000
|
|
0.125000000 0.583327000 0.250721000
|
|
0.125000000 0.916673000 0.750721000
|
|
0.000000000 0.500007000 0.000620000
|
|
0.000000000 0.499993000 0.500620000
|
|
0.000000000 0.833327000 0.250721000
|
|
0.000000000 0.666673000 0.750721000
|
|
0.125000000 0.750007000 0.000620000
|
|
0.125000000 0.749993000 0.500620000
|
|
0.375000000 0.083327200 0.250721000
|
|
0.375000000 0.416673000 0.750721000
|
|
0.250000000 0.000010000 0.000620000
|
|
0.250000000 0.999993488 0.500620000
|
|
0.250000000 0.333327000 0.250721000
|
|
0.250000000 0.166673000 0.750721000
|
|
0.375000000 0.250007000 0.000620000
|
|
0.375000000 0.249993000 0.500620000
|
|
0.375000000 0.583327000 0.250721000
|
|
0.375000000 0.916673000 0.750721000
|
|
0.250000000 0.500007000 0.000620000
|
|
0.250000000 0.499993000 0.500620000
|
|
0.250000000 0.833327000 0.250721000
|
|
0.250000000 0.666673000 0.750721000
|
|
0.375000000 0.750007000 0.000620000
|
|
0.375000000 0.749993000 0.500620000
|
|
0.625000000 0.083327200 0.250721000
|
|
0.625000000 0.416673000 0.750721000
|
|
0.500000000 0.000010000 0.000620000
|
|
0.500000000 0.999993488 0.500620000
|
|
0.500000000 0.333327000 0.250721000
|
|
0.500000000 0.166673000 0.750721000
|
|
0.625000000 0.250007000 0.000620000
|
|
0.625000000 0.249993000 0.500620000
|
|
0.625000000 0.583327000 0.250721000
|
|
0.625000000 0.916673000 0.750721000
|
|
0.500000000 0.500007000 0.000620000
|
|
0.500000000 0.499993000 0.500620000
|
|
0.500000000 0.833327000 0.250721000
|
|
0.500000000 0.666673000 0.750721000
|
|
0.625000000 0.750007000 0.000620000
|
|
0.625000000 0.749993000 0.500620000
|
|
0.875000000 0.083327200 0.250721000
|
|
0.875000000 0.416673000 0.750721000
|
|
0.750000000 0.000010000 0.000620000
|
|
0.750000000 0.999993488 0.500620000
|
|
0.750000000 0.333327000 0.250721000
|
|
0.750000000 0.166673000 0.750721000
|
|
0.875000000 0.250007000 0.000620000
|
|
0.875000000 0.249993000 0.500620000
|
|
0.875000000 0.583327000 0.250721000
|
|
0.875000000 0.916673000 0.750721000
|
|
0.750000000 0.500007000 0.000620000
|
|
0.750000000 0.499993000 0.500620000
|
|
0.750000000 0.833327000 0.250721000
|
|
0.750000000 0.666673000 0.750721000
|
|
0.875000000 0.750007000 0.000620000
|
|
0.875000000 0.749993000 0.500620000
|
|
0.125000000 0.083351600 0.435963000
|
|
0.125000000 0.416648000 0.935963000
|
|
0.000000000 0.000010000 0.185562000
|
|
0.000000000 0.999986544 0.685562000
|
|
0.000000000 0.333352000 0.435963000
|
|
0.000000000 0.166648000 0.935963000
|
|
0.125000000 0.250013000 0.185562000
|
|
0.125000000 0.249987000 0.685562000
|
|
0.125000000 0.583352000 0.435963000
|
|
0.125000000 0.916648000 0.935963000
|
|
0.000000000 0.500013000 0.185562000
|
|
0.000000000 0.499987000 0.685562000
|
|
0.000000000 0.833352000 0.435963000
|
|
0.000000000 0.666648000 0.935963000
|
|
0.125000000 0.750013000 0.185562000
|
|
0.125000000 0.749987000 0.685562000
|
|
0.375000000 0.083351600 0.435963000
|
|
0.375000000 0.416648000 0.935963000
|
|
0.250000000 0.000010000 0.185562000
|
|
0.250000000 0.999986544 0.685562000
|
|
0.250000000 0.333352000 0.435963000
|
|
0.250000000 0.166648000 0.935963000
|
|
0.375000000 0.250013000 0.185562000
|
|
0.375000000 0.249987000 0.685562000
|
|
0.375000000 0.583352000 0.435963000
|
|
0.375000000 0.916648000 0.935963000
|
|
0.250000000 0.500013000 0.185562000
|
|
0.250000000 0.499987000 0.685562000
|
|
0.250000000 0.833352000 0.435963000
|
|
0.250000000 0.666648000 0.935963000
|
|
0.375000000 0.750013000 0.185562000
|
|
0.375000000 0.749987000 0.685562000
|
|
0.625000000 0.083351600 0.435963000
|
|
0.625000000 0.416648000 0.935963000
|
|
0.500000000 0.000010000 0.185562000
|
|
0.500000000 0.999986544 0.685562000
|
|
0.500000000 0.333352000 0.435963000
|
|
0.500000000 0.166648000 0.935963000
|
|
0.625000000 0.250013000 0.185562000
|
|
0.625000000 0.249987000 0.685562000
|
|
0.625000000 0.583352000 0.435963000
|
|
0.625000000 0.916648000 0.935963000
|
|
0.500000000 0.500013000 0.185562000
|
|
0.500000000 0.499987000 0.685562000
|
|
0.500000000 0.833352000 0.435963000
|
|
0.500000000 0.666648000 0.935963000
|
|
0.625000000 0.750013000 0.185562000
|
|
0.625000000 0.749987000 0.685562000
|
|
0.875000000 0.083351600 0.435963000
|
|
0.875000000 0.416648000 0.935963000
|
|
0.750000000 0.000010000 0.185562000
|
|
0.750000000 0.999986544 0.685562000
|
|
0.750000000 0.333352000 0.435963000
|
|
0.750000000 0.166648000 0.935963000
|
|
0.875000000 0.250013000 0.185562000
|
|
0.875000000 0.249987000 0.685562000
|
|
0.875000000 0.583352000 0.435963000
|
|
0.875000000 0.916648000 0.935963000
|
|
0.750000000 0.500013000 0.185562000
|
|
0.750000000 0.499987000 0.685562000
|
|
0.750000000 0.833352000 0.435963000
|
|
0.750000000 0.666648000 0.935963000
|
|
0.875000000 0.750013000 0.185562000
|
|
0.875000000 0.749987000 0.685562000
|
|
|
|
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 0.08332720 0.25072100
|
|
0.12500000 0.41667300 0.75072100
|
|
0.00000000 0.00001000 0.00062000
|
|
0.00000000 0.99999349 0.50062000
|
|
0.00000000 0.33332700 0.25072100
|
|
0.00000000 0.16667300 0.75072100
|
|
0.12500000 0.25000700 0.00062000
|
|
0.12500000 0.24999300 0.50062000
|
|
0.12500000 0.58332700 0.25072100
|
|
0.12500000 0.91667300 0.75072100
|
|
0.00000000 0.50000700 0.00062000
|
|
0.00000000 0.49999300 0.50062000
|
|
0.00000000 0.83332700 0.25072100
|
|
0.00000000 0.66667300 0.75072100
|
|
0.12500000 0.75000700 0.00062000
|
|
0.12500000 0.74999300 0.50062000
|
|
0.37500000 0.08332720 0.25072100
|
|
0.37500000 0.41667300 0.75072100
|
|
0.25000000 0.00001000 0.00062000
|
|
0.25000000 0.99999349 0.50062000
|
|
0.25000000 0.33332700 0.25072100
|
|
0.25000000 0.16667300 0.75072100
|
|
0.37500000 0.25000700 0.00062000
|
|
0.37500000 0.24999300 0.50062000
|
|
0.37500000 0.58332700 0.25072100
|
|
0.37500000 0.91667300 0.75072100
|
|
0.25000000 0.50000700 0.00062000
|
|
0.25000000 0.49999300 0.50062000
|
|
0.25000000 0.83332700 0.25072100
|
|
0.25000000 0.66667300 0.75072100
|
|
0.37500000 0.75000700 0.00062000
|
|
0.37500000 0.74999300 0.50062000
|
|
0.62500000 0.08332720 0.25072100
|
|
0.62500000 0.41667300 0.75072100
|
|
0.50000000 0.00001000 0.00062000
|
|
0.50000000 0.99999349 0.50062000
|
|
0.50000000 0.33332700 0.25072100
|
|
0.50000000 0.16667300 0.75072100
|
|
0.62500000 0.25000700 0.00062000
|
|
0.62500000 0.24999300 0.50062000
|
|
0.62500000 0.58332700 0.25072100
|
|
0.62500000 0.91667300 0.75072100
|
|
0.50000000 0.50000700 0.00062000
|
|
0.50000000 0.49999300 0.50062000
|
|
0.50000000 0.83332700 0.25072100
|
|
0.50000000 0.66667300 0.75072100
|
|
0.62500000 0.75000700 0.00062000
|
|
0.62500000 0.74999300 0.50062000
|
|
0.87500000 0.08332720 0.25072100
|
|
0.87500000 0.41667300 0.75072100
|
|
0.75000000 0.00001000 0.00062000
|
|
0.75000000 0.99999349 0.50062000
|
|
0.75000000 0.33332700 0.25072100
|
|
0.75000000 0.16667300 0.75072100
|
|
0.87500000 0.25000700 0.00062000
|
|
0.87500000 0.24999300 0.50062000
|
|
0.87500000 0.58332700 0.25072100
|
|
0.87500000 0.91667300 0.75072100
|
|
0.75000000 0.50000700 0.00062000
|
|
0.75000000 0.49999300 0.50062000
|
|
0.75000000 0.83332700 0.25072100
|
|
0.75000000 0.66667300 0.75072100
|
|
0.87500000 0.75000700 0.00062000
|
|
0.87500000 0.74999300 0.50062000
|
|
0.12500000 0.08335160 0.43596300
|
|
0.12500000 0.41664800 0.93596300
|
|
0.00000000 0.00001000 0.18556200
|
|
0.00000000 0.99998654 0.68556200
|
|
0.00000000 0.33335200 0.43596300
|
|
0.00000000 0.16664800 0.93596300
|
|
0.12500000 0.25001300 0.18556200
|
|
0.12500000 0.24998700 0.68556200
|
|
0.12500000 0.58335200 0.43596300
|
|
0.12500000 0.91664800 0.93596300
|
|
0.00000000 0.50001300 0.18556200
|
|
0.00000000 0.49998700 0.68556200
|
|
0.00000000 0.83335200 0.43596300
|
|
0.00000000 0.66664800 0.93596300
|
|
0.12500000 0.75001300 0.18556200
|
|
0.12500000 0.74998700 0.68556200
|
|
0.37500000 0.08335160 0.43596300
|
|
0.37500000 0.41664800 0.93596300
|
|
0.25000000 0.00001000 0.18556200
|
|
0.25000000 0.99998654 0.68556200
|
|
0.25000000 0.33335200 0.43596300
|
|
0.25000000 0.16664800 0.93596300
|
|
0.37500000 0.25001300 0.18556200
|
|
0.37500000 0.24998700 0.68556200
|
|
0.37500000 0.58335200 0.43596300
|
|
0.37500000 0.91664800 0.93596300
|
|
0.25000000 0.50001300 0.18556200
|
|
0.25000000 0.49998700 0.68556200
|
|
0.25000000 0.83335200 0.43596300
|
|
0.25000000 0.66664800 0.93596300
|
|
0.37500000 0.75001300 0.18556200
|
|
0.37500000 0.74998700 0.68556200
|
|
0.62500000 0.08335160 0.43596300
|
|
0.62500000 0.41664800 0.93596300
|
|
0.50000000 0.00001000 0.18556200
|
|
0.50000000 0.99998654 0.68556200
|
|
0.50000000 0.33335200 0.43596300
|
|
0.50000000 0.16664800 0.93596300
|
|
0.62500000 0.25001300 0.18556200
|
|
0.62500000 0.24998700 0.68556200
|
|
0.62500000 0.58335200 0.43596300
|
|
0.62500000 0.91664800 0.93596300
|
|
0.50000000 0.50001300 0.18556200
|
|
0.50000000 0.49998700 0.68556200
|
|
0.50000000 0.83335200 0.43596300
|
|
0.50000000 0.66664800 0.93596300
|
|
0.62500000 0.75001300 0.18556200
|
|
0.62500000 0.74998700 0.68556200
|
|
0.87500000 0.08335160 0.43596300
|
|
0.87500000 0.41664800 0.93596300
|
|
0.75000000 0.00001000 0.18556200
|
|
0.75000000 0.99998654 0.68556200
|
|
0.75000000 0.33335200 0.43596300
|
|
0.75000000 0.16664800 0.93596300
|
|
0.87500000 0.25001300 0.18556200
|
|
0.87500000 0.24998700 0.68556200
|
|
0.87500000 0.58335200 0.43596300
|
|
0.87500000 0.91664800 0.93596300
|
|
0.75000000 0.50001300 0.18556200
|
|
0.75000000 0.49998700 0.68556200
|
|
0.75000000 0.83335200 0.43596300
|
|
0.75000000 0.66664800 0.93596300
|
|
0.87500000 0.75001300 0.18556200
|
|
0.87500000 0.74998700 0.68556200
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.54402500 0.89137606 2.53473917
|
|
1.54402500 4.45727608 7.58963917
|
|
0.00000000 0.00010697 0.00626808
|
|
0.00000000 10.69723034 5.06116808
|
|
0.00000000 3.56569892 2.53473917
|
|
0.00000000 1.78295108 7.58963917
|
|
1.54402500 2.67439988 0.00626808
|
|
1.54402500 2.67425012 5.06116808
|
|
1.54402500 6.24002392 2.53473917
|
|
1.54402500 9.80592608 7.58963917
|
|
0.00000000 5.34872488 0.00626808
|
|
0.00000000 5.34857512 5.06116808
|
|
0.00000000 8.91434892 2.53473917
|
|
0.00000000 7.13160108 7.58963917
|
|
1.54402500 8.02304988 0.00626808
|
|
1.54402500 8.02290012 5.06116808
|
|
4.63207500 0.89137606 2.53473917
|
|
4.63207500 4.45727608 7.58963917
|
|
3.08805000 0.00010697 0.00626808
|
|
3.08805000 10.69723034 5.06116808
|
|
3.08805000 3.56569892 2.53473917
|
|
3.08805000 1.78295108 7.58963917
|
|
4.63207500 2.67439988 0.00626808
|
|
4.63207500 2.67425012 5.06116808
|
|
4.63207500 6.24002392 2.53473917
|
|
4.63207500 9.80592608 7.58963917
|
|
3.08805000 5.34872488 0.00626808
|
|
3.08805000 5.34857512 5.06116808
|
|
3.08805000 8.91434892 2.53473917
|
|
3.08805000 7.13160108 7.58963917
|
|
4.63207500 8.02304988 0.00626808
|
|
4.63207500 8.02290012 5.06116808
|
|
7.72012500 0.89137606 2.53473917
|
|
7.72012500 4.45727608 7.58963917
|
|
6.17610000 0.00010697 0.00626808
|
|
6.17610000 10.69723034 5.06116808
|
|
6.17610000 3.56569892 2.53473917
|
|
6.17610000 1.78295108 7.58963917
|
|
7.72012500 2.67439988 0.00626808
|
|
7.72012500 2.67425012 5.06116808
|
|
7.72012500 6.24002392 2.53473917
|
|
7.72012500 9.80592608 7.58963917
|
|
6.17610000 5.34872488 0.00626808
|
|
6.17610000 5.34857512 5.06116808
|
|
6.17610000 8.91434892 2.53473917
|
|
6.17610000 7.13160108 7.58963917
|
|
7.72012500 8.02304988 0.00626808
|
|
7.72012500 8.02290012 5.06116808
|
|
10.80817500 0.89137606 2.53473917
|
|
10.80817500 4.45727608 7.58963917
|
|
9.26415000 0.00010697 0.00626808
|
|
9.26415000 10.69723034 5.06116808
|
|
9.26415000 3.56569892 2.53473917
|
|
9.26415000 1.78295108 7.58963917
|
|
10.80817500 2.67439988 0.00626808
|
|
10.80817500 2.67425012 5.06116808
|
|
10.80817500 6.24002392 2.53473917
|
|
10.80817500 9.80592608 7.58963917
|
|
9.26415000 5.34872488 0.00626808
|
|
9.26415000 5.34857512 5.06116808
|
|
9.26415000 8.91434892 2.53473917
|
|
9.26415000 7.13160108 7.58963917
|
|
10.80817500 8.02304988 0.00626808
|
|
10.80817500 8.02290012 5.06116808
|
|
1.54402500 0.89163707 4.40749874
|
|
1.54402500 4.45700865 9.46239874
|
|
0.00000000 0.00010697 1.87599471
|
|
0.00000000 10.69715605 6.93089471
|
|
0.00000000 3.56596635 4.40749874
|
|
0.00000000 1.78268365 9.46239874
|
|
1.54402500 2.67446406 1.87599471
|
|
1.54402500 2.67418594 6.93089471
|
|
1.54402500 6.24029135 4.40749874
|
|
1.54402500 9.80565865 9.46239874
|
|
0.00000000 5.34878906 1.87599471
|
|
0.00000000 5.34851094 6.93089471
|
|
0.00000000 8.91461635 4.40749874
|
|
0.00000000 7.13133365 9.46239874
|
|
1.54402500 8.02311406 1.87599471
|
|
1.54402500 8.02283594 6.93089471
|
|
4.63207500 0.89163707 4.40749874
|
|
4.63207500 4.45700865 9.46239874
|
|
3.08805000 0.00010697 1.87599471
|
|
3.08805000 10.69715605 6.93089471
|
|
3.08805000 3.56596635 4.40749874
|
|
3.08805000 1.78268365 9.46239874
|
|
4.63207500 2.67446406 1.87599471
|
|
4.63207500 2.67418594 6.93089471
|
|
4.63207500 6.24029135 4.40749874
|
|
4.63207500 9.80565865 9.46239874
|
|
3.08805000 5.34878906 1.87599471
|
|
3.08805000 5.34851094 6.93089471
|
|
3.08805000 8.91461635 4.40749874
|
|
3.08805000 7.13133365 9.46239874
|
|
4.63207500 8.02311406 1.87599471
|
|
4.63207500 8.02283594 6.93089471
|
|
7.72012500 0.89163707 4.40749874
|
|
7.72012500 4.45700865 9.46239874
|
|
6.17610000 0.00010697 1.87599471
|
|
6.17610000 10.69715605 6.93089471
|
|
6.17610000 3.56596635 4.40749874
|
|
6.17610000 1.78268365 9.46239874
|
|
7.72012500 2.67446406 1.87599471
|
|
7.72012500 2.67418594 6.93089471
|
|
7.72012500 6.24029135 4.40749874
|
|
7.72012500 9.80565865 9.46239874
|
|
6.17610000 5.34878906 1.87599471
|
|
6.17610000 5.34851094 6.93089471
|
|
6.17610000 8.91461635 4.40749874
|
|
6.17610000 7.13133365 9.46239874
|
|
7.72012500 8.02311406 1.87599471
|
|
7.72012500 8.02283594 6.93089471
|
|
10.80817500 0.89163707 4.40749874
|
|
10.80817500 4.45700865 9.46239874
|
|
9.26415000 0.00010697 1.87599471
|
|
9.26415000 10.69715605 6.93089471
|
|
9.26415000 3.56596635 4.40749874
|
|
9.26415000 1.78268365 9.46239874
|
|
10.80817500 2.67446406 1.87599471
|
|
10.80817500 2.67418594 6.93089471
|
|
10.80817500 6.24029135 4.40749874
|
|
10.80817500 9.80565865 9.46239874
|
|
9.26415000 5.34878906 1.87599471
|
|
9.26415000 5.34851094 6.93089471
|
|
9.26415000 8.91461635 4.40749874
|
|
9.26415000 7.13133365 9.46239874
|
|
10.80817500 8.02311406 1.87599471
|
|
10.80817500 8.02283594 6.93089471
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
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 0.7530: real time 0.7541
|
|
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 10006 (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 0.0751: real time 0.0750
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1562: real time 0.1564
|
|
SETDIJ: cpu time 0.0790: real time 0.0791
|
|
EDDAV: cpu time 87.7730: real time 87.7947
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 2.3456: real time 2.3462
|
|
MIXING: cpu time 0.0700: real time 0.0701
|
|
--------------------------------------------
|
|
LOOP: cpu time 90.4291: real time 90.4518
|
|
|
|
eigenvalue-minimisations : 10525
|
|
total energy-change (2. order) :-0.9534917E+03 (-0.1191534E+03)
|
|
number of electron 511.9999981 magnetization
|
|
augmentation part -8.0682426 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.22182E+01 rms(broyden)= 0.22180E+01
|
|
rms(prec ) = 0.22609E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2058.12220524
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.01473599
|
|
PAW double counting = 85368.51851543 -84289.84245801
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1105.20831321
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -953.49166562 eV
|
|
|
|
energy without entropy = -953.49166562 energy(sigma->0) = -953.49166562
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1271: real time 0.1272
|
|
SETDIJ: cpu time 0.0760: real time 0.0759
|
|
EDDAV: cpu time 92.3213: real time 92.3404
|
|
DOS: cpu time 0.0053: real time 0.0054
|
|
CHARGE: cpu time 2.3451: real time 2.3450
|
|
MIXING: cpu time 0.0440: real time 0.0441
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.9188: real time 94.9380
|
|
|
|
eigenvalue-minimisations : 10624
|
|
total energy-change (2. order) :-0.1069949E+02 (-0.1209219E+02)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.7952135 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16562E+01 rms(broyden)= 0.16562E+01
|
|
rms(prec ) = 0.16777E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7738
|
|
1.7738
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2039.32182848
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.70932768
|
|
PAW double counting = 80538.79522040 -79459.98594264
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1076.88063773
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.19115232 eV
|
|
|
|
energy without entropy = -964.19115232 energy(sigma->0) = -964.19115232
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1317: real time 0.1312
|
|
SETDIJ: cpu time 0.0830: real time 0.0831
|
|
EDDAV: cpu time 92.1315: real time 92.1433
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3338: real time 2.3328
|
|
MIXING: cpu time 0.0500: real time 0.0501
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.7356: real time 94.7462
|
|
|
|
eigenvalue-minimisations : 10558
|
|
total energy-change (2. order) : 0.4009526E+00 (-0.3689153E+00)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.9048986 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.53459E+00 rms(broyden)= 0.53459E+00
|
|
rms(prec ) = 0.53603E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7310
|
|
0.9803 2.4817
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2061.63679384
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.37552396
|
|
PAW double counting = 70562.37245532 -69483.99721170
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1098.36439353
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.79019974 eV
|
|
|
|
energy without entropy = -963.79019974 energy(sigma->0) = -963.79019974
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1358: real time 0.1360
|
|
SETDIJ: cpu time 0.0831: real time 0.0832
|
|
EDDAV: cpu time 95.8835: real time 96.1073
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 2.3098: real time 2.3133
|
|
MIXING: cpu time 0.0443: real time 0.0444
|
|
--------------------------------------------
|
|
LOOP: cpu time 98.4620: real time 98.6896
|
|
|
|
eigenvalue-minimisations : 10896
|
|
total energy-change (2. order) :-0.5577244E-01 (-0.5692968E-01)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.9185598 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10316E+00 rms(broyden)= 0.10316E+00
|
|
rms(prec ) = 0.11737E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6225
|
|
2.4957 0.9910 1.3807
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2061.54423197
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.37164651
|
|
PAW double counting = 66187.33036180 -65109.13303960
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1098.39785808
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84597218 eV
|
|
|
|
energy without entropy = -963.84597218 energy(sigma->0) = -963.84597218
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1383: real time 0.1387
|
|
SETDIJ: cpu time 0.0802: real time 0.0803
|
|
EDDAV: cpu time 91.7194: real time 91.8268
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3636: real time 2.3661
|
|
MIXING: cpu time 0.0635: real time 0.0636
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.3705: real time 94.4809
|
|
|
|
eigenvalue-minimisations : 10519
|
|
total energy-change (2. order) : 0.2193774E-01 (-0.8768185E-02)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8794524 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.33972E-01 rms(broyden)= 0.33966E-01
|
|
rms(prec ) = 0.36246E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6052
|
|
2.5781 0.9735 1.4346 1.4346
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2056.64875980
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.99581493
|
|
PAW double counting = 65934.31642384 -64856.11030801
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.89136161
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82403444 eV
|
|
|
|
energy without entropy = -963.82403444 energy(sigma->0) = -963.82403444
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1337: real time 0.1339
|
|
SETDIJ: cpu time 0.0828: real time 0.0829
|
|
EDDAV: cpu time 91.5339: real time 91.5983
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 2.2945: real time 2.2961
|
|
MIXING: cpu time 0.0396: real time 0.0397
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.0897: real time 94.1559
|
|
|
|
eigenvalue-minimisations : 10478
|
|
total energy-change (2. order) :-0.1008906E-03 (-0.1156454E-02)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8844648 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10724E-01 rms(broyden)= 0.10723E-01
|
|
rms(prec ) = 0.11650E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5525
|
|
2.5495 1.5233 1.5233 1.0371 1.1291
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.80315209
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08204152
|
|
PAW double counting = 65833.14418553 -64754.94105173
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.96240844
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82413533 eV
|
|
|
|
energy without entropy = -963.82413533 energy(sigma->0) = -963.82413533
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1329: real time 0.1330
|
|
SETDIJ: cpu time 0.0816: real time 0.0818
|
|
EDDAV: cpu time 92.9738: real time 93.0379
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.4226: real time 2.4234
|
|
MIXING: cpu time 0.0825: real time 0.0826
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.6990: real time 95.7641
|
|
|
|
eigenvalue-minimisations : 10688
|
|
total energy-change (2. order) : 0.6042489E-04 (-0.1213036E-03)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8840851 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.29193E-02 rms(broyden)= 0.29185E-02
|
|
rms(prec ) = 0.31993E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4841
|
|
2.5712 1.6435 1.6435 0.9061 1.0701 1.0701
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.62878563
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.07030434
|
|
PAW double counting = 65870.46016897 -64792.25220469
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.79500910
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407490 eV
|
|
|
|
energy without entropy = -963.82407490 energy(sigma->0) = -963.82407490
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1544: real time 0.1546
|
|
SETDIJ: cpu time 0.0812: real time 0.0813
|
|
EDDAV: cpu time 92.5654: real time 92.6265
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 2.3390: real time 2.3422
|
|
MIXING: cpu time 0.0402: real time 0.0403
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.1856: real time 95.2502
|
|
|
|
eigenvalue-minimisations : 10632
|
|
total energy-change (2. order) :-0.2470088E-05 (-0.1105062E-04)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8839760 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15484E-02 rms(broyden)= 0.15483E-02
|
|
rms(prec ) = 0.16942E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4419
|
|
2.5522 1.6811 1.6811 0.9573 0.9573 1.1324 1.1324
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.61828325
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06988064
|
|
PAW double counting = 65871.24830327 -64793.03939862
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.78398758
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407737 eV
|
|
|
|
energy without entropy = -963.82407737 energy(sigma->0) = -963.82407737
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1304: real time 0.1307
|
|
SETDIJ: cpu time 0.0808: real time 0.0810
|
|
EDDAV: cpu time 91.7997: real time 91.8878
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3361: real time 2.3383
|
|
MIXING: cpu time 0.0513: real time 0.0514
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.4039: real time 94.4947
|
|
|
|
eigenvalue-minimisations : 10520
|
|
total energy-change (2. order) : 0.7232757E-06 (-0.2632617E-05)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8836842 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70288E-03 rms(broyden)= 0.70271E-03
|
|
rms(prec ) = 0.73830E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4366
|
|
2.5590 1.8592 1.8592 0.9327 1.0532 1.0532 1.0880 1.0880
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.58617034
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06781806
|
|
PAW double counting = 65879.48116364 -64801.27135328
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.75303228
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407665 eV
|
|
|
|
energy without entropy = -963.82407665 energy(sigma->0) = -963.82407665
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1301: real time 0.1303
|
|
SETDIJ: cpu time 0.0814: real time 0.0814
|
|
EDDAV: cpu time 92.2397: real time 92.3167
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 2.3209: real time 2.3208
|
|
MIXING: cpu time 0.0591: real time 0.0589
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.8368: real time 94.9137
|
|
|
|
eigenvalue-minimisations : 10567
|
|
total energy-change (2. order) : 0.2542345E-06 (-0.2391264E-06)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8837230 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.34119E-03 rms(broyden)= 0.34116E-03
|
|
rms(prec ) = 0.35740E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4633
|
|
2.5240 2.5240 1.5750 1.5750 1.0399 1.0399 0.9738 0.9738 0.9445
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.58630985
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06812168
|
|
PAW double counting = 65882.40036429 -64804.19006681
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.75238129
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407639 eV
|
|
|
|
energy without entropy = -963.82407639 energy(sigma->0) = -963.82407639
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1344: real time 0.1345
|
|
SETDIJ: cpu time 0.0808: real time 0.0808
|
|
EDDAV: cpu time 90.0880: real time 90.0977
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3290: real time 2.3293
|
|
MIXING: cpu time 0.0567: real time 0.0569
|
|
--------------------------------------------
|
|
LOOP: cpu time 92.6945: real time 92.7048
|
|
|
|
eigenvalue-minimisations : 10287
|
|
total energy-change (2. order) :-0.5512311E-07 (-0.6286828E-07)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8836139 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.71965E-04 rms(broyden)= 0.71934E-04
|
|
rms(prec ) = 0.81190E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4279
|
|
2.6030 2.6030 1.5933 1.5933 1.0286 1.0286 0.9181 0.9181 0.9963 0.9963
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.56958266
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06707669
|
|
PAW double counting = 65885.29730875 -64807.08660714
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73629491
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407645 eV
|
|
|
|
energy without entropy = -963.82407645 energy(sigma->0) = -963.82407645
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1394: real time 0.1393
|
|
SETDIJ: cpu time 0.0812: real time 0.0812
|
|
EDDAV: cpu time 90.1138: real time 90.1395
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 2.3050: real time 2.3055
|
|
MIXING: cpu time 0.0523: real time 0.0525
|
|
--------------------------------------------
|
|
LOOP: cpu time 92.6971: real time 92.7235
|
|
|
|
eigenvalue-minimisations : 10272
|
|
total energy-change (2. order) : 0.9304586E-07 (-0.3701063E-08)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8836257 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.51477E-04 rms(broyden)= 0.51476E-04
|
|
rms(prec ) = 0.55197E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4850
|
|
2.7323 2.4649 2.1446 1.5277 1.5277 1.0296 1.0296 1.1296 0.9979 0.9609
|
|
0.7897
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.57313478
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06738134
|
|
PAW double counting = 65885.41636739 -64807.20565943
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.73953613
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407636 eV
|
|
|
|
energy without entropy = -963.82407636 energy(sigma->0) = -963.82407636
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1326: real time 0.1327
|
|
SETDIJ: cpu time 0.0791: real time 0.0792
|
|
EDDAV: cpu time 88.7931: real time 88.8318
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 2.4151: real time 2.4156
|
|
MIXING: cpu time 0.0901: real time 0.0903
|
|
--------------------------------------------
|
|
LOOP: cpu time 91.5154: real time 91.5549
|
|
|
|
eigenvalue-minimisations : 10094
|
|
total energy-change (2. order) : 0.6014534E-07 (-0.2765275E-08)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8836569 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24123E-04 rms(broyden)= 0.24117E-04
|
|
rms(prec ) = 0.28872E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4374
|
|
2.6737 2.4627 2.1941 1.7182 1.0364 1.0364 1.2885 1.0142 1.0142 0.9609
|
|
0.9247 0.9247
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.57706459
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06769518
|
|
PAW double counting = 65885.20815646 -64806.99749870
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.74320236
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407630 eV
|
|
|
|
energy without entropy = -963.82407630 energy(sigma->0) = -963.82407630
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1550: real time 0.1550
|
|
SETDIJ: cpu time 0.0819: real time 0.0819
|
|
EDDAV: cpu time 86.7806: real time 86.8722
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 2.3755: real time 2.3776
|
|
MIXING: cpu time 0.0841: real time 0.0844
|
|
--------------------------------------------
|
|
LOOP: cpu time 89.4823: real time 89.5763
|
|
|
|
eigenvalue-minimisations : 9661
|
|
total energy-change (2. order) :-0.3136029E-07 (-0.7409514E-09)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8836444 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.51727E-05 rms(broyden)= 0.51704E-05
|
|
rms(prec ) = 0.55179E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4663
|
|
2.5237 2.5237 2.2185 1.9811 1.4311 1.4311 1.0315 1.0315 1.1327 1.1327
|
|
0.9545 0.8348 0.8348
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.57535074
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06756336
|
|
PAW double counting = 65885.19806405 -64806.98740399
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.74161799
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407633 eV
|
|
|
|
energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1337: real time 0.1338
|
|
SETDIJ: cpu time 0.0819: real time 0.0820
|
|
EDDAV: cpu time 59.5160: real time 59.5790
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3797: real time 2.3818
|
|
MIXING: cpu time 0.0683: real time 0.0685
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.1850: real time 62.2506
|
|
|
|
eigenvalue-minimisations : 5885
|
|
total energy-change (2. order) :-0.6339178E-08 (-0.1686185E-09)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8836411 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.72909E-05 rms(broyden)= 0.72897E-05
|
|
rms(prec ) = 0.82945E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4831
|
|
2.8224 2.6497 2.5313 1.7560 1.7560 1.0521 1.0521 1.2447 1.0112 1.0112
|
|
1.1130 0.9034 0.9034 0.9569
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.57485435
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06752405
|
|
PAW double counting = 65885.18621462 -64806.97555554
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.74116190
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407633 eV
|
|
|
|
energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1549: real time 0.1548
|
|
SETDIJ: cpu time 0.0789: real time 0.0789
|
|
EDDAV: cpu time 57.9249: real time 58.0039
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 2.3648: real time 2.3673
|
|
MIXING: cpu time 0.0881: real time 0.0880
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.6170: real time 60.6984
|
|
|
|
eigenvalue-minimisations : 5672
|
|
total energy-change (2. order) : 0.3432660E-08 (-0.2349448E-10)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8836413 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37371E-05 rms(broyden)= 0.37370E-05
|
|
rms(prec ) = 0.43450E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4460
|
|
2.8159 2.5011 2.5011 1.7248 1.7248 1.2849 1.2849 1.0180 1.0180 1.1329
|
|
1.1329 0.9354 0.8959 0.8959 0.8234
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.57508653
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06754407
|
|
PAW double counting = 65885.17738108 -64806.96672155
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.74137361
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407633 eV
|
|
|
|
energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1441: real time 0.1442
|
|
SETDIJ: cpu time 0.0805: real time 0.0807
|
|
EDDAV: cpu time 57.4873: real time 57.5421
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 2.3603: real time 2.3639
|
|
MIXING: cpu time 0.0742: real time 0.0744
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.1519: real time 60.2109
|
|
|
|
eigenvalue-minimisations : 5613
|
|
total energy-change (2. order) : 0.4623644E-08 (-0.2238796E-10)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8836428 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10887E-05 rms(broyden)= 0.10884E-05
|
|
rms(prec ) = 0.11638E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4025
|
|
2.9140 2.4789 2.4789 1.6955 1.6955 1.3553 1.3553 1.0145 1.0145 0.9462
|
|
0.9462 1.0367 1.0367 0.9559 0.7577 0.7577
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.57524839
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06755668
|
|
PAW double counting = 65885.18544683 -64806.97478683
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.74152239
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407633 eV
|
|
|
|
energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1462: real time 0.1463
|
|
SETDIJ: cpu time 0.0796: real time 0.0797
|
|
EDDAV: cpu time 56.8259: real time 56.8885
|
|
DOS: cpu time 0.0056: real time 0.0055
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.0573: real time 57.1199
|
|
|
|
eigenvalue-minimisations : 5536
|
|
total energy-change (2. order) : 0.5729817E-10 (-0.6275192E-11)
|
|
number of electron 511.9999979 magnetization
|
|
augmentation part -7.8836428 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.80836454
|
|
-Hartree energ DENC = -2057.57524745
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06755678
|
|
PAW double counting = 65885.18735631 -64806.97669630
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.74152133
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407633 eV
|
|
|
|
energy without entropy = -963.82407633 energy(sigma->0) = -963.82407633
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5147 2 -80.5146 3 -80.4782 4 -80.4782 5 -80.5147
|
|
6 -80.5147 7 -80.4783 8 -80.4783 9 -80.5146 10 -80.5146
|
|
11 -80.4782 12 -80.4782 13 -80.5146 14 -80.5146 15 -80.4782
|
|
16 -80.4782 17 -80.5147 18 -80.5146 19 -80.4782 20 -80.4782
|
|
21 -80.5147 22 -80.5147 23 -80.4783 24 -80.4783 25 -80.5146
|
|
26 -80.5146 27 -80.4782 28 -80.4782 29 -80.5146 30 -80.5146
|
|
31 -80.4782 32 -80.4782 33 -80.5147 34 -80.5146 35 -80.4782
|
|
36 -80.4782 37 -80.5147 38 -80.5147 39 -80.4783 40 -80.4783
|
|
41 -80.5146 42 -80.5146 43 -80.4782 44 -80.4782 45 -80.5146
|
|
46 -80.5146 47 -80.4782 48 -80.4782 49 -80.5147 50 -80.5146
|
|
51 -80.4782 52 -80.4782 53 -80.5147 54 -80.5147 55 -80.4783
|
|
56 -80.4783 57 -80.5146 58 -80.5146 59 -80.4782 60 -80.4782
|
|
61 -80.5146 62 -80.5146 63 -80.4782 64 -80.4782 65 -44.9045
|
|
66 -44.9045 67 -44.9608 68 -44.9609 69 -44.9045 70 -44.9045
|
|
71 -44.9609 72 -44.9609 73 -44.9045 74 -44.9044 75 -44.9609
|
|
76 -44.9609 77 -44.9044 78 -44.9044 79 -44.9608 80 -44.9608
|
|
81 -44.9045 82 -44.9045 83 -44.9608 84 -44.9609 85 -44.9045
|
|
86 -44.9045 87 -44.9609 88 -44.9609 89 -44.9045 90 -44.9044
|
|
91 -44.9609 92 -44.9609 93 -44.9044 94 -44.9044 95 -44.9608
|
|
96 -44.9608 97 -44.9045 98 -44.9045 99 -44.9608 100 -44.9609
|
|
101 -44.9045 102 -44.9045 103 -44.9609 104 -44.9609 105 -44.9045
|
|
106 -44.9044 107 -44.9609 108 -44.9609 109 -44.9044 110 -44.9044
|
|
111 -44.9608 112 -44.9608 113 -44.9045 114 -44.9045 115 -44.9608
|
|
116 -44.9609 117 -44.9045 118 -44.9045 119 -44.9609 120 -44.9609
|
|
121 -44.9045 122 -44.9044 123 -44.9609 124 -44.9609 125 -44.9044
|
|
126 -44.9044 127 -44.9608 128 -44.9608
|
|
|
|
|
|
|
|
E-fermi : 9.0203 XC(G=0): -11.3157 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0202993280
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3370 2.00000
|
|
2 -6.5398 2.00000
|
|
3 -6.5398 2.00000
|
|
4 -6.2805 2.00000
|
|
5 -6.2805 2.00000
|
|
6 -6.1651 2.00000
|
|
7 -6.1278 2.00000
|
|
8 -5.5237 2.00000
|
|
9 -5.5237 2.00000
|
|
10 -5.5237 2.00000
|
|
11 -5.5237 2.00000
|
|
12 -5.3995 2.00000
|
|
13 -5.3995 2.00000
|
|
14 -5.3575 2.00000
|
|
15 -5.3575 2.00000
|
|
16 -5.1540 2.00000
|
|
17 -5.1540 2.00000
|
|
18 -5.1096 2.00000
|
|
19 -5.1096 2.00000
|
|
20 -4.4500 2.00000
|
|
21 -4.4500 2.00000
|
|
22 -4.4500 2.00000
|
|
23 -4.4500 2.00000
|
|
24 -4.3979 2.00000
|
|
25 -4.3979 2.00000
|
|
26 -4.3979 2.00000
|
|
27 -4.3979 2.00000
|
|
28 -4.3609 2.00000
|
|
29 -4.3609 2.00000
|
|
30 -3.9610 2.00000
|
|
31 -3.9610 2.00000
|
|
32 -3.9607 2.00000
|
|
33 -3.7659 2.00000
|
|
34 -3.4472 2.00000
|
|
35 -3.4472 2.00000
|
|
36 -3.4291 2.00000
|
|
37 -3.4290 2.00000
|
|
38 -3.4290 2.00000
|
|
39 -3.3817 2.00000
|
|
40 -3.3817 2.00000
|
|
41 -3.2971 2.00000
|
|
42 -3.2971 2.00000
|
|
43 -3.1788 2.00000
|
|
44 -3.1788 2.00000
|
|
45 -3.1786 2.00000
|
|
46 -3.1203 2.00000
|
|
47 -3.1203 2.00000
|
|
48 -2.9293 2.00000
|
|
49 -2.9292 2.00000
|
|
50 -2.9163 2.00000
|
|
51 -2.9163 2.00000
|
|
52 -2.7514 2.00000
|
|
53 -2.7514 2.00000
|
|
54 -2.4499 2.00000
|
|
55 -2.4499 2.00000
|
|
56 -2.4498 2.00000
|
|
57 -2.4498 2.00000
|
|
58 -2.4492 2.00000
|
|
59 -2.4492 2.00000
|
|
60 -2.4466 2.00000
|
|
61 -2.4461 2.00000
|
|
62 -2.4461 2.00000
|
|
63 -2.1380 2.00000
|
|
64 -2.1380 2.00000
|
|
65 -0.5799 2.00000
|
|
66 -0.3914 2.00000
|
|
67 -0.3914 2.00000
|
|
68 -0.3914 2.00000
|
|
69 -0.1069 2.00000
|
|
70 -0.1069 2.00000
|
|
71 -0.1064 2.00000
|
|
72 0.1215 2.00000
|
|
73 0.1215 2.00000
|
|
74 0.2466 2.00000
|
|
75 0.2466 2.00000
|
|
76 0.3226 2.00000
|
|
77 0.3226 2.00000
|
|
78 0.5396 2.00000
|
|
79 0.5396 2.00000
|
|
80 0.7713 2.00000
|
|
81 0.7713 2.00000
|
|
82 0.7713 2.00000
|
|
83 0.7713 2.00000
|
|
84 0.8671 2.00000
|
|
85 0.8671 2.00000
|
|
86 0.9909 2.00000
|
|
87 0.9909 2.00000
|
|
88 1.1281 2.00000
|
|
89 1.1284 2.00000
|
|
90 1.1285 2.00000
|
|
91 1.2511 2.00000
|
|
92 1.2512 2.00000
|
|
93 1.3060 2.00000
|
|
94 1.3060 2.00000
|
|
95 1.5363 2.00000
|
|
96 1.5366 2.00000
|
|
97 1.5366 2.00000
|
|
98 1.6894 2.00000
|
|
99 1.6894 2.00000
|
|
100 1.8328 2.00000
|
|
101 1.8328 2.00000
|
|
102 1.8328 2.00000
|
|
103 1.8328 2.00000
|
|
104 2.2104 2.00000
|
|
105 2.2104 2.00000
|
|
106 2.2104 2.00000
|
|
107 2.2104 2.00000
|
|
108 2.2457 2.00000
|
|
109 2.2458 2.00000
|
|
110 2.3309 2.00000
|
|
111 2.3309 2.00000
|
|
112 2.5078 2.00000
|
|
113 2.5078 2.00000
|
|
114 2.6617 2.00000
|
|
115 2.6617 2.00000
|
|
116 2.6617 2.00000
|
|
117 2.6617 2.00000
|
|
118 2.7616 2.00000
|
|
119 2.7616 2.00000
|
|
120 2.8100 2.00000
|
|
121 2.8100 2.00000
|
|
122 2.9893 2.00000
|
|
123 2.9893 2.00000
|
|
124 3.1289 2.00000
|
|
125 3.1289 2.00000
|
|
126 3.1293 2.00000
|
|
127 3.1406 2.00000
|
|
128 3.1406 2.00000
|
|
129 3.4448 2.00000
|
|
130 3.4448 2.00000
|
|
131 3.4812 2.00000
|
|
132 3.4813 2.00000
|
|
133 3.5197 2.00000
|
|
134 3.5197 2.00000
|
|
135 3.5460 2.00000
|
|
136 3.5460 2.00000
|
|
137 3.6231 2.00000
|
|
138 3.6231 2.00000
|
|
139 3.6231 2.00000
|
|
140 3.6231 2.00000
|
|
141 3.6349 2.00000
|
|
142 3.6636 2.00000
|
|
143 3.6927 2.00000
|
|
144 3.6927 2.00000
|
|
145 3.8056 2.00000
|
|
146 3.8056 2.00000
|
|
147 3.9082 2.00000
|
|
148 3.9083 2.00000
|
|
149 3.9083 2.00000
|
|
150 4.1369 2.00000
|
|
151 4.1369 2.00000
|
|
152 4.4636 2.00000
|
|
153 4.4636 2.00000
|
|
154 4.5187 2.00000
|
|
155 4.5187 2.00000
|
|
156 4.5568 2.00000
|
|
157 4.5568 2.00000
|
|
158 4.5568 2.00000
|
|
159 4.5568 2.00000
|
|
160 4.7995 2.00000
|
|
161 4.7996 2.00000
|
|
162 4.8363 2.00000
|
|
163 4.8363 2.00000
|
|
164 4.8363 2.00000
|
|
165 4.8363 2.00000
|
|
166 4.8826 2.00000
|
|
167 4.8826 2.00000
|
|
168 4.8827 2.00000
|
|
169 4.9217 2.00000
|
|
170 4.9217 2.00000
|
|
171 5.0101 2.00000
|
|
172 5.0101 2.00000
|
|
173 5.0128 2.00000
|
|
174 5.0128 2.00000
|
|
175 5.1640 2.00000
|
|
176 5.1640 2.00000
|
|
177 5.3581 2.00000
|
|
178 5.3581 2.00000
|
|
179 5.3720 2.00000
|
|
180 5.3720 2.00000
|
|
181 5.3720 2.00000
|
|
182 5.3720 2.00000
|
|
183 5.4253 2.00000
|
|
184 5.4254 2.00000
|
|
185 5.4599 2.00000
|
|
186 5.4599 2.00000
|
|
187 5.4615 2.00000
|
|
188 5.4615 2.00000
|
|
189 5.4615 2.00000
|
|
190 5.4615 2.00000
|
|
191 5.5243 2.00000
|
|
192 5.5244 2.00000
|
|
193 5.6124 2.00000
|
|
194 5.6124 2.00000
|
|
195 5.6856 2.00000
|
|
196 5.6856 2.00000
|
|
197 5.7516 2.00000
|
|
198 5.7516 2.00000
|
|
199 5.7516 2.00000
|
|
200 5.7516 2.00000
|
|
201 5.7522 2.00000
|
|
202 5.7529 2.00000
|
|
203 5.7529 2.00000
|
|
204 5.7809 2.00000
|
|
205 5.7809 2.00000
|
|
206 5.7817 2.00000
|
|
207 5.7972 2.00000
|
|
208 5.7972 2.00000
|
|
209 5.7973 2.00000
|
|
210 5.8724 2.00000
|
|
211 5.8724 2.00000
|
|
212 5.9805 2.00000
|
|
213 5.9805 2.00000
|
|
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130 3.1564 2.00000
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134 3.4450 2.00000
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138 3.6929 2.00000
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139 3.6943 2.00000
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140 3.7284 2.00000
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141 3.8006 2.00000
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142 3.8007 2.00000
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143 3.8476 2.00000
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144 3.8656 2.00000
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145 3.8783 2.00000
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146 4.0275 2.00000
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147 4.1957 2.00000
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148 4.1959 2.00000
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149 4.1959 2.00000
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150 4.2385 2.00000
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151 4.2788 2.00000
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152 4.2880 2.00000
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153 4.2880 2.00000
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154 4.3088 2.00000
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155 4.3736 2.00000
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156 4.5623 2.00000
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157 4.5623 2.00000
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158 4.6682 2.00000
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162 4.7130 2.00000
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163 4.7417 2.00000
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164 4.7417 2.00000
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165 4.8013 2.00000
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167 4.8803 2.00000
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168 5.0289 2.00000
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170 5.1398 2.00000
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171 5.1499 2.00000
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172 5.1504 2.00000
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173 5.2020 2.00000
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174 5.2024 2.00000
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176 5.2149 2.00000
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177 5.2149 2.00000
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178 5.2320 2.00000
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179 5.2320 2.00000
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180 5.2324 2.00000
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181 5.2505 2.00000
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182 5.3087 2.00000
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183 5.3172 2.00000
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184 5.3173 2.00000
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185 5.3205 2.00000
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186 5.3449 2.00000
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187 5.3521 2.00000
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188 5.3585 2.00000
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189 5.5391 2.00000
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190 5.5391 2.00000
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191 5.5734 2.00000
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192 5.5734 2.00000
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193 5.5843 2.00000
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194 5.5843 2.00000
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195 5.5843 2.00000
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196 5.5937 2.00000
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197 5.6653 2.00000
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198 5.6654 2.00000
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199 5.6905 2.00000
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200 5.6905 2.00000
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201 5.7516 2.00000
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202 5.8101 2.00000
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203 5.8648 2.00000
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204 5.8648 2.00000
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205 5.9082 2.00000
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206 5.9105 2.00000
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207 5.9105 2.00000
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208 6.0005 2.00000
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209 6.0005 2.00000
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210 6.0413 2.00000
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211 6.0694 2.00000
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212 6.0700 2.00000
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213 6.0700 2.00000
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214 6.0724 2.00000
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215 6.1766 2.00000
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216 6.2176 2.00000
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220 6.3293 2.00000
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221 6.3420 2.00000
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224 6.4155 2.00000
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225 6.4155 2.00000
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226 6.4359 2.00000
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227 6.4915 2.00000
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232 6.6020 2.00000
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240 7.0347 2.00000
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243 7.0353 2.00000
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255 7.8672 2.00000
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256 8.0925 2.00000
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257 10.5098 0.00000
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258 10.5098 0.00000
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259 10.6005 0.00000
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260 10.7085 0.00000
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261 10.7085 0.00000
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262 11.0271 0.00000
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263 11.1279 0.00000
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264 11.1280 0.00000
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265 11.1776 0.00000
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266 11.4149 0.00000
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267 11.4149 0.00000
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268 11.7433 0.00000
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270 11.9708 0.00000
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271 12.0126 0.00000
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272 12.0506 0.00000
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273 12.1500 0.00000
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274 12.3360 0.00000
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275 12.3361 0.00000
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276 12.4505 0.00000
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277 12.4505 0.00000
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279 12.6214 0.00000
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280 12.6898 0.00000
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281 12.7065 0.00000
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282 12.7065 0.00000
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283 12.7065 0.00000
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286 12.9051 0.00000
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287 12.9051 0.00000
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288 12.9319 0.00000
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290 12.9639 0.00000
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291 12.9640 0.00000
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292 12.9759 0.00000
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293 13.0430 0.00000
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294 13.0430 0.00000
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295 13.0885 0.00000
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296 13.2521 0.00000
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297 13.3340 0.00000
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298 13.3347 0.00000
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299 13.3348 0.00000
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303 13.4412 0.00000
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304 13.4413 0.00000
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320 14.1770 0.00000
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k-point 3 : 0.0000 0.3333 0.0000
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|
band No. band energies occupation
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61 -2.2132 2.00000
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63 -2.1693 2.00000
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68 -0.1536 2.00000
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140 3.7037 2.00000
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145 3.8858 2.00000
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146 3.9058 2.00000
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157 4.5652 2.00000
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162 4.7923 2.00000
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178 5.2280 2.00000
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179 5.2546 2.00000
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180 5.2812 2.00000
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183 5.3995 2.00000
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184 5.4227 2.00000
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186 5.4543 2.00000
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188 5.4800 2.00000
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191 5.6620 2.00000
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193 5.6991 2.00000
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194 5.6992 2.00000
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195 5.7587 2.00000
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204 5.9007 2.00000
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207 5.9934 2.00000
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209 6.0293 2.00000
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210 6.0501 2.00000
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211 6.0502 2.00000
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212 6.0921 2.00000
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216 6.1243 2.00000
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226 6.3943 2.00000
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227 6.4046 2.00000
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231 6.6000 2.00000
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232 6.6096 2.00000
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242 7.0379 2.00000
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248 7.3857 2.00000
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259 10.8979 0.00000
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260 10.9000 0.00000
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264 11.3395 0.00000
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265 11.3404 0.00000
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k-point 6 : 0.0000 0.0000 0.3333
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255 7.8265 2.00000
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259 10.8849 0.00000
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260 10.8850 0.00000
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261 10.9833 0.00000
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263 11.3256 0.00000
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264 11.3256 0.00000
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265 11.3940 0.00000
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270 11.5060 0.00000
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271 11.6356 0.00000
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276 12.3765 0.00000
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288 12.9268 0.00000
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60 -2.4484 2.00000
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61 -2.3816 2.00000
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63 -2.3239 2.00000
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65 -0.0518 2.00000
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66 -0.0517 2.00000
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70 0.2999 2.00000
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129 3.5832 2.00000
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130 3.5832 2.00000
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133 3.6208 2.00000
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134 3.6208 2.00000
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135 3.6316 2.00000
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138 3.6402 2.00000
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139 3.6596 2.00000
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140 3.6596 2.00000
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141 3.8459 2.00000
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142 3.8459 2.00000
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143 3.9408 2.00000
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144 3.9408 2.00000
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145 4.1003 2.00000
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146 4.1003 2.00000
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147 4.1163 2.00000
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161 4.4967 2.00000
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162 4.4967 2.00000
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163 4.5545 2.00000
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165 4.5966 2.00000
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168 4.6144 2.00000
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170 4.7716 2.00000
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171 4.7803 2.00000
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173 4.8552 2.00000
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177 5.1687 2.00000
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178 5.1687 2.00000
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179 5.1781 2.00000
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180 5.2000 2.00000
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181 5.2000 2.00000
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183 5.3259 2.00000
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184 5.3259 2.00000
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185 5.3271 2.00000
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189 5.5065 2.00000
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190 5.5595 2.00000
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193 5.6524 2.00000
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194 5.8368 2.00000
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195 5.8369 2.00000
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196 5.8475 2.00000
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198 5.8516 2.00000
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199 5.8516 2.00000
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200 5.9593 2.00000
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201 5.9593 2.00000
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202 6.0479 2.00000
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203 6.0833 2.00000
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204 6.0834 2.00000
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205 6.1126 2.00000
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206 6.1126 2.00000
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207 6.1153 2.00000
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209 6.1896 2.00000
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210 6.1896 2.00000
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211 6.2002 2.00000
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212 6.2087 2.00000
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214 6.2149 2.00000
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215 6.3011 2.00000
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216 6.3157 2.00000
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217 6.3157 2.00000
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224 6.5043 2.00000
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226 6.5563 2.00000
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227 6.5575 2.00000
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230 6.5714 2.00000
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232 6.6467 2.00000
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233 6.7491 2.00000
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240 6.9632 2.00000
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241 7.0009 2.00000
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|
242 7.0294 2.00000
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|
243 7.1201 2.00000
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|
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245 7.1580 2.00000
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248 7.2957 2.00000
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250 7.3860 2.00000
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252 7.4438 2.00000
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254 7.7043 2.00000
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|
255 7.7593 2.00000
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|
256 7.9853 2.00000
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|
257 10.7211 0.00000
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|
258 10.8345 0.00000
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|
259 11.0177 0.00000
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|
260 11.0177 0.00000
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261 11.1581 0.00000
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|
262 11.1836 0.00000
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|
263 11.1836 0.00000
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|
264 11.3362 0.00000
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|
265 11.5959 0.00000
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266 11.5959 0.00000
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267 11.6235 0.00000
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|
268 11.6235 0.00000
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|
269 11.8302 0.00000
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|
270 11.8302 0.00000
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|
271 11.8432 0.00000
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|
272 11.8432 0.00000
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|
273 11.8679 0.00000
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|
274 11.8679 0.00000
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|
275 12.0207 0.00000
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|
276 12.0207 0.00000
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277 12.0582 0.00000
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|
278 12.0582 0.00000
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|
279 12.2334 0.00000
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|
280 12.2686 0.00000
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|
281 12.2686 0.00000
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282 12.3525 0.00000
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|
283 12.3525 0.00000
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284 12.4763 0.00000
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|
285 12.4763 0.00000
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|
286 12.5943 0.00000
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287 12.5943 0.00000
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288 12.7083 0.00000
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289 12.8317 0.00000
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290 12.8317 0.00000
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291 12.8583 0.00000
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|
292 12.8862 0.00000
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293 13.0820 0.00000
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294 13.0820 0.00000
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295 13.1226 0.00000
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|
296 13.2586 0.00000
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|
297 13.2586 0.00000
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|
298 13.2810 0.00000
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299 13.2810 0.00000
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300 13.3215 0.00000
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301 13.3811 0.00000
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302 13.3811 0.00000
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303 13.5312 0.00000
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304 13.6184 0.00000
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305 13.6184 0.00000
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309 13.8187 0.00000
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310 13.8715 0.00000
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311 13.9731 0.00000
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312 13.9731 0.00000
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314 14.0633 0.00000
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319 14.3506 0.00000
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320 14.5568 0.00000
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321 14.5570 0.00000
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k-point 11 : 0.3333 0.3333 0.3333
|
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band No. band energies occupation
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|
1 -6.9936 2.00000
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2 -6.7281 2.00000
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3 -6.6402 2.00000
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8 -5.9869 2.00000
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9 -5.6994 2.00000
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k-point 14 : 0.3333 -0.3333 -0.3333
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48 -2.9818 2.00000
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49 -2.8522 2.00000
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50 -2.8272 2.00000
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51 -2.8272 2.00000
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52 -2.8172 2.00000
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53 -2.7946 2.00000
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54 -2.6758 2.00000
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55 -2.6380 2.00000
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56 -2.6112 2.00000
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57 -2.5981 2.00000
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58 -2.5391 2.00000
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59 -2.5218 2.00000
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60 -2.4766 2.00000
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61 -2.4651 2.00000
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62 -2.4267 2.00000
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63 -2.3819 2.00000
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64 -2.3817 2.00000
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65 0.0226 2.00000
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66 0.1601 2.00000
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67 0.2878 2.00000
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68 0.3113 2.00000
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69 0.3154 2.00000
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70 0.3578 2.00000
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71 0.3579 2.00000
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72 0.3585 2.00000
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73 0.4570 2.00000
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74 0.4817 2.00000
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75 0.5509 2.00000
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76 0.5553 2.00000
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77 0.5653 2.00000
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78 0.6268 2.00000
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79 0.6269 2.00000
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80 0.6311 2.00000
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81 0.7375 2.00000
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82 0.7905 2.00000
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83 0.8100 2.00000
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84 0.8648 2.00000
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85 0.8705 2.00000
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86 0.9050 2.00000
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87 0.9816 2.00000
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88 1.0495 2.00000
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89 1.0505 2.00000
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90 1.0572 2.00000
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91 1.0728 2.00000
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92 1.1619 2.00000
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93 1.2425 2.00000
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94 1.2527 2.00000
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95 1.2530 2.00000
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96 1.2537 2.00000
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97 1.2751 2.00000
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98 1.2762 2.00000
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99 1.2850 2.00000
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100 1.3804 2.00000
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101 1.3995 2.00000
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102 1.7660 2.00000
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103 1.8627 2.00000
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104 1.8628 2.00000
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105 1.8915 2.00000
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106 1.9122 2.00000
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107 1.9556 2.00000
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108 2.0466 2.00000
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109 2.0836 2.00000
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110 2.1258 2.00000
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111 2.1414 2.00000
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112 2.1657 2.00000
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113 2.1707 2.00000
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114 2.2142 2.00000
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115 2.5567 2.00000
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116 2.6695 2.00000
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117 2.6731 2.00000
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118 2.7831 2.00000
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119 2.8288 2.00000
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120 2.8347 2.00000
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121 2.9737 2.00000
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122 2.9867 2.00000
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123 3.1123 2.00000
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124 3.1168 2.00000
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125 3.1422 2.00000
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126 3.1427 2.00000
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127 3.1494 2.00000
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128 3.1575 2.00000
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129 3.3262 2.00000
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130 3.3610 2.00000
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131 3.3611 2.00000
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132 3.4006 2.00000
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133 3.4674 2.00000
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134 3.5481 2.00000
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135 3.5831 2.00000
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136 3.5832 2.00000
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137 3.6309 2.00000
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138 3.7297 2.00000
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139 3.9409 2.00000
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140 3.9409 2.00000
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141 3.9870 2.00000
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142 3.9923 2.00000
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143 4.0069 2.00000
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144 4.0333 2.00000
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145 4.1517 2.00000
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146 4.1592 2.00000
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147 4.1661 2.00000
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148 4.2221 2.00000
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149 4.2704 2.00000
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150 4.2893 2.00000
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151 4.3040 2.00000
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152 4.3222 2.00000
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153 4.3596 2.00000
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154 4.3728 2.00000
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155 4.4147 2.00000
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156 4.4668 2.00000
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157 4.4966 2.00000
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158 4.4971 2.00000
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159 4.5080 2.00000
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160 4.5095 2.00000
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161 4.5532 2.00000
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162 4.5957 2.00000
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163 4.6031 2.00000
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164 4.7269 2.00000
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165 4.7373 2.00000
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166 4.7716 2.00000
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167 4.7719 2.00000
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168 4.7801 2.00000
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169 4.9242 2.00000
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170 4.9377 2.00000
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171 4.9560 2.00000
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172 4.9932 2.00000
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173 5.0670 2.00000
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174 5.1419 2.00000
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175 5.1628 2.00000
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176 5.1666 2.00000
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177 5.1778 2.00000
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178 5.1944 2.00000
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179 5.1951 2.00000
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180 5.2178 2.00000
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181 5.2668 2.00000
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182 5.2971 2.00000
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183 5.3024 2.00000
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184 5.3259 2.00000
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185 5.3269 2.00000
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186 5.3271 2.00000
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187 5.3559 2.00000
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188 5.3816 2.00000
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189 5.4424 2.00000
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190 5.4686 2.00000
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191 5.4783 2.00000
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192 5.6410 2.00000
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193 5.6470 2.00000
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194 5.6523 2.00000
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195 5.6696 2.00000
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196 5.7841 2.00000
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197 5.7933 2.00000
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198 5.8335 2.00000
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199 5.8758 2.00000
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200 5.9618 2.00000
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201 5.9626 2.00000
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202 5.9711 2.00000
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203 5.9983 2.00000
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204 6.0217 2.00000
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205 6.0266 2.00000
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206 6.0437 2.00000
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207 6.0477 2.00000
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208 6.0831 2.00000
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209 6.0833 2.00000
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210 6.0926 2.00000
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|
211 6.1917 2.00000
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212 6.2029 2.00000
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|
213 6.2090 2.00000
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|
214 6.2158 2.00000
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215 6.2725 2.00000
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216 6.3010 2.00000
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217 6.3384 2.00000
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218 6.3634 2.00000
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219 6.3782 2.00000
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220 6.3931 2.00000
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221 6.3933 2.00000
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222 6.3963 2.00000
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223 6.4342 2.00000
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224 6.4814 2.00000
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225 6.5104 2.00000
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226 6.5561 2.00000
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|
227 6.5712 2.00000
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|
228 6.5789 2.00000
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|
229 6.5945 2.00000
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230 6.5956 2.00000
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231 6.5997 2.00000
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232 6.6437 2.00000
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233 6.6466 2.00000
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234 6.6497 2.00000
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235 6.6741 2.00000
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|
236 6.7230 2.00000
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|
237 6.7300 2.00000
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|
238 6.7570 2.00000
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|
239 6.7905 2.00000
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|
240 6.8688 2.00000
|
|
241 6.9130 2.00000
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|
242 6.9471 2.00000
|
|
243 7.0174 2.00000
|
|
244 7.0752 2.00000
|
|
245 7.1200 2.00000
|
|
246 7.1648 2.00000
|
|
247 7.2097 2.00000
|
|
248 7.2957 2.00000
|
|
249 7.3858 2.00000
|
|
250 7.3861 2.00000
|
|
251 7.4226 2.00000
|
|
252 7.4606 2.00000
|
|
253 7.5175 2.00000
|
|
254 7.6692 2.00000
|
|
255 7.7592 2.00000
|
|
256 7.8810 2.00000
|
|
257 10.9256 0.00000
|
|
258 11.0592 0.00000
|
|
259 11.1291 0.00000
|
|
260 11.1582 0.00000
|
|
261 11.2544 0.00000
|
|
262 11.3074 0.00000
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|
263 11.3361 0.00000
|
|
264 11.4809 0.00000
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|
265 11.5242 0.00000
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|
266 11.5243 0.00000
|
|
267 11.6074 0.00000
|
|
268 11.6089 0.00000
|
|
269 11.6209 0.00000
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270 11.6235 0.00000
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271 11.6241 0.00000
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|
272 11.7758 0.00000
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|
273 11.7872 0.00000
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|
274 11.8682 0.00000
|
|
275 11.8682 0.00000
|
|
276 11.9660 0.00000
|
|
277 12.0179 0.00000
|
|
278 12.1169 0.00000
|
|
279 12.2040 0.00000
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280 12.4229 0.00000
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|
281 12.4416 0.00000
|
|
282 12.6815 0.00000
|
|
283 12.7079 0.00000
|
|
284 12.8227 0.00000
|
|
285 12.8863 0.00000
|
|
286 12.9312 0.00000
|
|
287 12.9934 0.00000
|
|
288 13.0054 0.00000
|
|
289 13.0105 0.00000
|
|
290 13.0616 0.00000
|
|
291 13.1224 0.00000
|
|
292 13.1455 0.00000
|
|
293 13.1978 0.00000
|
|
294 13.2056 0.00000
|
|
295 13.2587 0.00000
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|
296 13.2591 0.00000
|
|
297 13.2856 0.00000
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|
298 13.3213 0.00000
|
|
299 13.3288 0.00000
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|
300 13.4706 0.00000
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|
301 13.5652 0.00000
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|
302 13.6260 0.00000
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303 13.6582 0.00000
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|
304 13.6717 0.00000
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|
305 13.6935 0.00000
|
|
306 13.7066 0.00000
|
|
307 13.8250 0.00000
|
|
308 13.8279 0.00000
|
|
309 13.8798 0.00000
|
|
310 13.9080 0.00000
|
|
311 13.9146 0.00000
|
|
312 13.9158 0.00000
|
|
313 13.9160 0.00000
|
|
314 14.0515 0.00000
|
|
315 14.0548 0.00000
|
|
316 14.0635 0.00000
|
|
317 14.1352 0.00000
|
|
318 14.2381 0.00000
|
|
319 14.3180 0.00000
|
|
320 14.3231 0.00000
|
|
321 14.3999 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 0.002 -0.000
|
|
25.218 35.186 -0.000 0.002 -0.000 -0.000 0.003 -0.000
|
|
-0.000 -0.000 4.122 0.000 0.000 7.679 0.000 0.000
|
|
0.001 0.002 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
|
|
0.002 0.003 0.000 7.679 -0.000 0.000 14.317 -0.000
|
|
-0.000 -0.000 0.000 -0.000 7.679 0.000 -0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.947 -3.584 -0.001 0.080 0.000 0.000 -0.027 -0.000
|
|
-3.584 1.757 0.000 -0.038 -0.000 -0.000 0.013 0.000
|
|
-0.001 0.000 3.869 0.001 -0.000 -1.045 -0.000 0.000
|
|
0.080 -0.038 0.001 4.071 0.000 -0.000 -1.105 -0.000
|
|
0.000 -0.000 -0.000 0.000 3.870 0.000 -0.000 -1.045
|
|
0.000 -0.000 -1.045 -0.000 0.000 0.297 0.000 -0.000
|
|
-0.027 0.013 -0.000 -1.105 -0.000 0.000 0.316 0.000
|
|
-0.000 0.000 0.000 -0.000 -1.045 -0.000 0.000 0.297
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 2.8779: real time 2.8801
|
|
FORLOC: cpu time 0.0356: real time 0.0357
|
|
FORNL : cpu time 35.6534: real time 35.6548
|
|
STRESS: cpu time 71.4543: real time 71.4997
|
|
FORCOR: cpu time 0.1415: real time 0.1415
|
|
FORHAR: cpu time 0.0499: real time 0.0499
|
|
MIXING: cpu time 0.0925: real time 0.0925
|
|
OFIELD: cpu time 0.0001: real time 0.0001
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 710.18971 710.18971 710.18971
|
|
Ewald -6197.54877 -6197.00253 -5766.42465 -0.00000 -0.02217 -0.00000
|
|
Hartree 660.03740 660.17414 737.36364 -0.00000 -0.00192 0.00000
|
|
E(xc) -1818.77344 -1818.77610 -1819.38648 -0.00000 0.00014 0.00000
|
|
Local -1167.96655 -1168.63727 -1647.00777 0.00000 0.02288 -0.00000
|
|
n-local 2145.19025 2145.23636 2186.67785 -0.00000 -0.00346 -0.00000
|
|
augment -366.19255 -366.20119 -368.92113 -0.00000 0.00021 -0.00000
|
|
Kinetic 6027.71322 6027.70464 5985.37009 0.00000 0.00265 -0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total -7.35072 -7.31225 17.86127 0.00000 -0.00166 -0.00000
|
|
in kB -8.81616 -8.77002 21.42209 0.00000 -0.00199 -0.00000
|
|
external pressure = 1.28 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
|
|
-----------------------------------------------------------------------------------------------
|
|
-.925E-08 -.997E-02 0.706E+00 -.315E-13 0.819E-02 -.632E+00 0.568E-08 0.529E-02 -.604E+00 0.415E-08 -.206E-08 -.584E-07
|
|
-.783E-08 0.945E-02 0.705E+00 0.160E-13 -.782E-02 -.631E+00 0.845E-08 -.549E-02 -.604E+00 -.833E-09 -.154E-08 0.593E-07
|
|
-.889E-08 0.245E-01 0.519E+00 0.560E-13 -.198E-01 -.182E+00 0.386E-08 -.990E-02 -.837E+00 0.442E-08 -.275E-08 -.148E-06
|
|
-.163E-07 -.229E-01 0.519E+00 -.577E-13 0.178E-01 -.181E+00 0.141E-07 0.911E-02 -.837E+00 0.196E-08 -.110E-07 0.471E-06
|
|
-.852E-08 -.906E-02 0.705E+00 -.444E-15 0.764E-02 -.631E+00 0.623E-08 0.537E-02 -.604E+00 0.181E-08 0.578E-09 -.541E-07
|
|
-.141E-07 0.962E-02 0.705E+00 -.622E-13 -.810E-02 -.631E+00 0.915E-08 -.550E-02 -.604E+00 0.469E-08 0.662E-08 0.564E-07
|
|
-.896E-08 0.227E-01 0.519E+00 -.688E-13 -.174E-01 -.181E+00 0.727E-08 -.933E-02 -.837E+00 0.155E-08 0.404E-08 -.144E-06
|
|
-.185E-07 -.227E-01 0.519E+00 -.626E-13 0.176E-01 -.182E+00 0.134E-07 0.917E-02 -.837E+00 0.469E-08 0.894E-08 0.476E-06
|
|
-.737E-08 -.916E-02 0.705E+00 -.888E-14 0.773E-02 -.631E+00 0.766E-08 0.538E-02 -.604E+00 -.319E-09 0.389E-08 -.566E-07
|
|
-.107E-07 0.963E-02 0.704E+00 -.302E-13 -.808E-02 -.630E+00 0.654E-08 -.549E-02 -.604E+00 0.348E-08 -.464E-08 0.603E-07
|
|
-.103E-07 0.229E-01 0.519E+00 -.293E-13 -.178E-01 -.182E+00 0.280E-08 -.928E-02 -.837E+00 0.599E-08 0.770E-08 -.147E-06
|
|
-.181E-07 -.228E-01 0.519E+00 -.302E-13 0.178E-01 -.182E+00 0.154E-07 0.920E-02 -.837E+00 0.182E-08 -.145E-08 0.473E-06
|
|
-.788E-08 -.734E-02 0.704E+00 0.471E-13 0.613E-02 -.630E+00 0.524E-08 0.482E-02 -.603E+00 0.194E-08 -.323E-08 -.490E-07
|
|
-.107E-07 0.946E-02 0.705E+00 0.568E-13 -.782E-02 -.631E+00 0.106E-07 -.550E-02 -.604E+00 -.255E-09 0.116E-07 0.593E-07
|
|
-.582E-08 0.226E-01 0.519E+00 -.533E-13 -.174E-01 -.182E+00 0.823E-08 -.926E-02 -.837E+00 -.220E-08 0.725E-08 -.147E-06
|
|
-.139E-07 -.228E-01 0.519E+00 -.675E-13 0.178E-01 -.181E+00 0.137E-07 0.919E-02 -.837E+00 0.366E-09 0.119E-07 0.473E-06
|
|
-.688E-08 -.997E-02 0.706E+00 -.398E-13 0.819E-02 -.632E+00 0.630E-08 0.529E-02 -.604E+00 -.172E-09 -.555E-09 -.572E-07
|
|
-.124E-07 0.945E-02 0.705E+00 -.774E-13 -.782E-02 -.631E+00 0.937E-08 -.549E-02 -.604E+00 0.311E-08 -.185E-08 0.533E-07
|
|
-.316E-08 0.245E-01 0.519E+00 -.262E-13 -.198E-01 -.182E+00 0.402E-08 -.990E-02 -.837E+00 -.967E-09 -.380E-08 -.146E-06
|
|
-.141E-07 -.229E-01 0.519E+00 -.839E-13 0.178E-01 -.181E+00 0.116E-07 0.911E-02 -.837E+00 0.272E-08 -.932E-08 0.472E-06
|
|
-.827E-08 -.906E-02 0.705E+00 -.191E-13 0.764E-02 -.631E+00 0.648E-08 0.537E-02 -.604E+00 0.231E-08 -.359E-08 -.508E-07
|
|
-.861E-08 0.962E-02 0.705E+00 -.249E-13 -.810E-02 -.631E+00 0.846E-08 -.550E-02 -.604E+00 0.241E-09 0.442E-08 0.565E-07
|
|
-.453E-08 0.227E-01 0.519E+00 -.476E-13 -.174E-01 -.181E+00 0.450E-08 -.933E-02 -.837E+00 -.590E-09 -.339E-08 -.140E-06
|
|
-.212E-07 -.227E-01 0.519E+00 0.133E-13 0.176E-01 -.182E+00 0.139E-07 0.917E-02 -.837E+00 0.688E-08 0.104E-07 0.471E-06
|
|
-.789E-08 -.916E-02 0.705E+00 -.592E-14 0.773E-02 -.631E+00 0.644E-08 0.538E-02 -.604E+00 0.116E-08 0.657E-08 -.588E-07
|
|
-.948E-08 0.963E-02 0.704E+00 -.648E-14 -.808E-02 -.630E+00 0.105E-07 -.549E-02 -.604E+00 -.121E-08 -.732E-08 0.588E-07
|
|
-.209E-08 0.229E-01 0.519E+00 -.120E-13 -.178E-01 -.182E+00 0.691E-08 -.928E-02 -.837E+00 -.486E-08 0.227E-08 -.146E-06
|
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|
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|
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0.473E-08 0.994E-02 -.284E+00 0.117E-12 -.118E-01 0.244E+00 0.577E-10 -.171E-02 0.521E+00 -.457E-08 0.845E-08 -.847E-06
|
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-.416E-08 -.936E-02 -.284E+00 0.444E-13 0.114E-01 0.245E+00 0.669E-09 0.147E-02 0.521E+00 0.210E-08 -.956E-10 -.650E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
-.713E-06 0.555E-02 0.217E+02 -.902E-13 -.275E-12 -.282E-13 0.554E-06 -.555E-02 -.217E+02 0.116E-06 -.217E-07 -.339E-04
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.54402 0.89138 2.53474 0.000000 0.003521 -0.529915
|
|
1.54402 4.45728 7.58964 0.000000 -0.003855 -0.529880
|
|
0.00000 0.00011 0.00627 -0.000000 -0.005140 -0.499789
|
|
0.00000 10.69723 5.06117 0.000000 0.003976 -0.499737
|
|
0.00000 3.56570 2.53474 -0.000000 0.003945 -0.529846
|
|
0.00000 1.78295 7.58964 0.000000 -0.003984 -0.529964
|
|
1.54402 2.67440 0.00627 0.000000 -0.004050 -0.499756
|
|
1.54402 2.67425 5.06117 -0.000000 0.004135 -0.499777
|
|
1.54402 6.24002 2.53474 0.000000 0.003952 -0.529878
|
|
1.54402 9.80593 7.58964 -0.000000 -0.003938 -0.529774
|
|
0.00000 5.34872 0.00627 -0.000000 -0.004129 -0.499756
|
|
0.00000 5.34858 5.06117 -0.000000 0.004215 -0.499758
|
|
0.00000 8.91435 2.53474 -0.000000 0.003603 -0.529840
|
|
0.00000 7.13160 7.58964 -0.000000 -0.003856 -0.529859
|
|
1.54402 8.02305 0.00627 0.000000 -0.004059 -0.499729
|
|
1.54402 8.02290 5.06117 0.000000 0.004219 -0.499759
|
|
4.63208 0.89138 2.53474 -0.000000 0.003521 -0.529915
|
|
4.63208 4.45728 7.58964 0.000000 -0.003855 -0.529880
|
|
3.08805 0.00011 0.00627 0.000000 -0.005140 -0.499789
|
|
3.08805 10.69723 5.06117 0.000000 0.003976 -0.499737
|
|
3.08805 3.56570 2.53474 0.000000 0.003945 -0.529846
|
|
3.08805 1.78295 7.58964 0.000000 -0.003984 -0.529964
|
|
4.63208 2.67440 0.00627 -0.000000 -0.004050 -0.499756
|
|
4.63208 2.67425 5.06117 -0.000000 0.004135 -0.499777
|
|
4.63208 6.24002 2.53474 0.000000 0.003952 -0.529878
|
|
4.63208 9.80593 7.58964 0.000000 -0.003938 -0.529774
|
|
3.08805 5.34872 0.00627 0.000000 -0.004129 -0.499756
|
|
3.08805 5.34858 5.06117 0.000000 0.004215 -0.499758
|
|
3.08805 8.91435 2.53474 0.000000 0.003603 -0.529840
|
|
3.08805 7.13160 7.58964 0.000000 -0.003856 -0.529859
|
|
4.63208 8.02305 0.00627 -0.000000 -0.004059 -0.499729
|
|
4.63208 8.02290 5.06117 -0.000000 0.004219 -0.499759
|
|
7.72012 0.89138 2.53474 0.000000 0.003521 -0.529915
|
|
7.72012 4.45728 7.58964 0.000000 -0.003855 -0.529880
|
|
6.17610 0.00011 0.00627 -0.000000 -0.005140 -0.499789
|
|
6.17610 10.69723 5.06117 -0.000000 0.003976 -0.499737
|
|
6.17610 3.56570 2.53474 0.000000 0.003945 -0.529846
|
|
6.17610 1.78295 7.58964 0.000000 -0.003984 -0.529964
|
|
7.72012 2.67440 0.00627 -0.000000 -0.004050 -0.499756
|
|
7.72012 2.67425 5.06117 0.000000 0.004135 -0.499777
|
|
7.72012 6.24002 2.53474 0.000000 0.003952 -0.529878
|
|
7.72012 9.80593 7.58964 -0.000000 -0.003938 -0.529774
|
|
6.17610 5.34872 0.00627 0.000000 -0.004129 -0.499756
|
|
6.17610 5.34858 5.06117 -0.000000 0.004215 -0.499758
|
|
6.17610 8.91435 2.53474 0.000000 0.003603 -0.529840
|
|
6.17610 7.13160 7.58964 -0.000000 -0.003856 -0.529859
|
|
7.72012 8.02305 0.00627 0.000000 -0.004059 -0.499729
|
|
7.72012 8.02290 5.06117 -0.000000 0.004219 -0.499759
|
|
10.80818 0.89138 2.53474 0.000000 0.003521 -0.529915
|
|
10.80818 4.45728 7.58964 0.000000 -0.003855 -0.529880
|
|
9.26415 0.00011 0.00627 0.000000 -0.005140 -0.499789
|
|
9.26415 10.69723 5.06117 -0.000000 0.003976 -0.499737
|
|
9.26415 3.56570 2.53474 0.000000 0.003945 -0.529846
|
|
9.26415 1.78295 7.58964 -0.000000 -0.003984 -0.529964
|
|
10.80818 2.67440 0.00627 0.000000 -0.004050 -0.499756
|
|
10.80818 2.67425 5.06117 -0.000000 0.004135 -0.499777
|
|
10.80818 6.24002 2.53474 -0.000000 0.003952 -0.529878
|
|
10.80818 9.80593 7.58964 0.000000 -0.003938 -0.529774
|
|
9.26415 5.34872 0.00627 0.000000 -0.004129 -0.499756
|
|
9.26415 5.34858 5.06117 0.000000 0.004215 -0.499758
|
|
9.26415 8.91435 2.53474 0.000000 0.003603 -0.529840
|
|
9.26415 7.13160 7.58964 0.000000 -0.003856 -0.529859
|
|
10.80818 8.02305 0.00627 -0.000000 -0.004059 -0.499729
|
|
10.80818 8.02290 5.06117 0.000000 0.004219 -0.499759
|
|
1.54402 0.89164 4.40750 0.000000 -0.004662 0.548387
|
|
1.54402 4.45701 9.46240 0.000000 0.004801 0.548405
|
|
0.00000 0.00011 1.87599 -0.000000 -0.002632 0.481244
|
|
0.00000 10.69716 6.93089 -0.000000 0.003688 0.481195
|
|
0.00000 3.56597 4.40750 0.000000 -0.004878 0.548394
|
|
0.00000 1.78268 9.46240 0.000000 0.005144 0.548379
|
|
1.54402 2.67446 1.87599 -0.000000 -0.003583 0.481185
|
|
1.54402 2.67419 6.93089 -0.000000 0.003513 0.481266
|
|
1.54402 6.24029 4.40750 0.000000 -0.004886 0.548405
|
|
1.54402 9.80566 9.46240 -0.000000 0.005144 0.548428
|
|
0.00000 5.34879 1.87599 -0.000000 -0.003583 0.481225
|
|
0.00000 5.34851 6.93089 -0.000000 0.003490 0.481227
|
|
0.00000 8.91462 4.40750 -0.000000 -0.004808 0.548418
|
|
0.00000 7.13133 9.46240 -0.000000 0.004810 0.548390
|
|
1.54402 8.02311 1.87599 -0.000000 -0.003607 0.481251
|
|
1.54402 8.02284 6.93089 -0.000000 0.003491 0.481217
|
|
4.63208 0.89164 4.40750 -0.000000 -0.004662 0.548387
|
|
4.63208 4.45701 9.46240 0.000000 0.004801 0.548405
|
|
3.08805 0.00011 1.87599 0.000000 -0.002632 0.481244
|
|
3.08805 10.69716 6.93089 0.000000 0.003688 0.481195
|
|
3.08805 3.56597 4.40750 0.000000 -0.004878 0.548394
|
|
3.08805 1.78268 9.46240 0.000000 0.005144 0.548379
|
|
4.63208 2.67446 1.87599 -0.000000 -0.003583 0.481185
|
|
4.63208 2.67419 6.93089 -0.000000 0.003513 0.481266
|
|
4.63208 6.24029 4.40750 0.000000 -0.004886 0.548405
|
|
4.63208 9.80566 9.46240 0.000000 0.005144 0.548428
|
|
3.08805 5.34879 1.87599 -0.000000 -0.003583 0.481225
|
|
3.08805 5.34851 6.93089 -0.000000 0.003490 0.481227
|
|
3.08805 8.91462 4.40750 0.000000 -0.004808 0.548418
|
|
3.08805 7.13133 9.46240 0.000000 0.004810 0.548390
|
|
4.63208 8.02311 1.87599 -0.000000 -0.003607 0.481251
|
|
4.63208 8.02284 6.93089 -0.000000 0.003491 0.481217
|
|
7.72012 0.89164 4.40750 0.000000 -0.004662 0.548387
|
|
7.72012 4.45701 9.46240 0.000000 0.004801 0.548405
|
|
6.17610 0.00011 1.87599 -0.000000 -0.002632 0.481244
|
|
6.17610 10.69716 6.93089 -0.000000 0.003688 0.481195
|
|
6.17610 3.56597 4.40750 0.000000 -0.004878 0.548394
|
|
6.17610 1.78268 9.46240 0.000000 0.005144 0.548379
|
|
7.72012 2.67446 1.87599 -0.000000 -0.003583 0.481185
|
|
7.72012 2.67419 6.93089 -0.000000 0.003513 0.481266
|
|
7.72012 6.24029 4.40750 0.000000 -0.004886 0.548405
|
|
7.72012 9.80566 9.46240 -0.000000 0.005144 0.548428
|
|
6.17610 5.34879 1.87599 -0.000000 -0.003583 0.481225
|
|
6.17610 5.34851 6.93089 -0.000000 0.003490 0.481227
|
|
6.17610 8.91462 4.40750 -0.000000 -0.004808 0.548418
|
|
6.17610 7.13133 9.46240 -0.000000 0.004810 0.548390
|
|
7.72012 8.02311 1.87599 -0.000000 -0.003607 0.481251
|
|
7.72012 8.02284 6.93089 -0.000000 0.003491 0.481217
|
|
10.80818 0.89164 4.40750 -0.000000 -0.004662 0.548387
|
|
10.80818 4.45701 9.46240 0.000000 0.004801 0.548405
|
|
9.26415 0.00011 1.87599 -0.000000 -0.002632 0.481244
|
|
9.26415 10.69716 6.93089 0.000000 0.003688 0.481195
|
|
9.26415 3.56597 4.40750 0.000000 -0.004878 0.548394
|
|
9.26415 1.78268 9.46240 0.000000 0.005144 0.548379
|
|
10.80818 2.67446 1.87599 0.000000 -0.003583 0.481185
|
|
10.80818 2.67419 6.93089 -0.000000 0.003513 0.481266
|
|
10.80818 6.24029 4.40750 0.000000 -0.004886 0.548405
|
|
10.80818 9.80566 9.46240 -0.000000 0.005144 0.548428
|
|
9.26415 5.34879 1.87599 -0.000000 -0.003583 0.481225
|
|
9.26415 5.34851 6.93089 -0.000000 0.003490 0.481227
|
|
9.26415 8.91462 4.40750 0.000000 -0.004808 0.548418
|
|
9.26415 7.13133 9.46240 -0.000000 0.004810 0.548390
|
|
10.80818 8.02311 1.87599 0.000000 -0.003607 0.481251
|
|
10.80818 8.02284 6.93089 -0.000000 0.003491 0.481217
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.000000 0.000001 0.001359
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.82407633 eV
|
|
|
|
energy without entropy= -963.82407633 energy(sigma->0) = -963.82407633
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.2647: real time 0.2649
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
-7.35072 0.00000 -0.00000
|
|
0.00000 -7.31225 -0.00166
|
|
-0.00000 -0.00166 17.86127
|
|
FORCES: max atom, RMS 0.548452 0.515488
|
|
FORCE total and by dimension 5.832078 0.548428
|
|
Stress total and by dimension 20.652531 17.861268
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 581.5641: real time 582.5825
|
|
LRDIAG: cpu time 8.7495: real time 8.7550
|
|
LRDIIS: cpu time 108.1365: real time 108.2011
|
|
--------------------------------------------
|
|
LOOP: cpu time 698.4503: real time 699.5388
|
|
|
|
free energy TOTEN = -2798.11335199 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 586.2784: real time 587.3020
|
|
LRDIAG: cpu time 9.3459: real time 9.3564
|
|
LRDIIS: cpu time 64.0111: real time 64.0660
|
|
--------------------------------------------
|
|
LOOP: cpu time 659.6354: real time 660.7245
|
|
|
|
free energy TOTEN = -1860.00850009 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 857.1924: real time 860.2026
|
|
LRDIAG: cpu time 7.2808: real time 7.2834
|
|
LRDIIS: cpu time 66.3946: real time 66.4342
|
|
--------------------------------------------
|
|
LOOP: cpu time 930.8679: real time 933.9204
|
|
|
|
free energy TOTEN = -1864.48496234 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.2675: real time 7.2695
|
|
LRDIIS: cpu time 72.4036: real time 72.4372
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.6709: real time 79.7064
|
|
|
|
free energy TOTEN = -1864.68283708 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.5695: real time 7.5712
|
|
LRDIIS: cpu time 74.8476: real time 74.8798
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.4173: real time 82.4510
|
|
|
|
free energy TOTEN = -1864.65188062 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.6023: real time 7.6042
|
|
LRDIIS: cpu time 79.5572: real time 79.6031
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.1594: real time 87.2072
|
|
|
|
free energy TOTEN = -1864.65811780 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.6130: real time 7.6156
|
|
LRDIIS: cpu time 85.5486: real time 85.5867
|
|
--------------------------------------------
|
|
LOOP: cpu time 93.1617: real time 93.2024
|
|
|
|
free energy TOTEN = -1864.63385868 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.5380: real time 7.5399
|
|
LRDIIS: cpu time 90.1645: real time 90.2137
|
|
--------------------------------------------
|
|
LOOP: cpu time 97.7024: real time 97.7535
|
|
|
|
free energy TOTEN = -1864.65679986 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 6.5020: real time 6.5048
|
|
LRDIIS: cpu time 93.8694: real time 93.9169
|
|
--------------------------------------------
|
|
LOOP: cpu time 100.3714: real time 100.4217
|
|
|
|
free energy TOTEN = -1864.64018442 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 586.2112: real time 586.9979
|
|
LRDIAG: cpu time 9.1778: real time 9.1820
|
|
LRDIIS: cpu time 110.2354: real time 110.3144
|
|
--------------------------------------------
|
|
LOOP: cpu time 705.6245: real time 706.4945
|
|
|
|
free energy TOTEN = -2786.33768786 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 609.0117: real time 609.8954
|
|
LRDIAG: cpu time 9.8906: real time 9.8985
|
|
LRDIIS: cpu time 66.4094: real time 66.4641
|
|
--------------------------------------------
|
|
LOOP: cpu time 685.3118: real time 686.2580
|
|
|
|
free energy TOTEN = -1861.53417092 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 616.4794: real time 617.4345
|
|
LRDIAG: cpu time 7.7399: real time 7.7454
|
|
LRDIIS: cpu time 68.8206: real time 68.8840
|
|
--------------------------------------------
|
|
LOOP: cpu time 693.0400: real time 694.0640
|
|
|
|
free energy TOTEN = -1865.76815950 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.4214: real time 7.4285
|
|
LRDIIS: cpu time 73.3889: real time 73.4731
|
|
--------------------------------------------
|
|
LOOP: cpu time 80.8101: real time 80.9014
|
|
|
|
free energy TOTEN = -1865.96613250 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 8.2362: real time 8.2410
|
|
LRDIIS: cpu time 73.9288: real time 74.0173
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.1650: real time 82.2583
|
|
|
|
free energy TOTEN = -1865.96685327 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 6.6774: real time 6.6863
|
|
LRDIIS: cpu time 79.6562: real time 79.7501
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.3336: real time 86.4364
|
|
|
|
free energy TOTEN = -1865.96073732 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.2642: real time 7.2685
|
|
LRDIIS: cpu time 86.3642: real time 86.4734
|
|
--------------------------------------------
|
|
LOOP: cpu time 93.6284: real time 93.7419
|
|
|
|
free energy TOTEN = -1865.96151233 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.3967: real time 7.4070
|
|
LRDIIS: cpu time 91.9869: real time 92.1343
|
|
--------------------------------------------
|
|
LOOP: cpu time 99.3835: real time 99.5412
|
|
|
|
free energy TOTEN = -1865.96182802 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.6023: real time 7.6117
|
|
LRDIIS: cpu time 95.7985: real time 95.9143
|
|
--------------------------------------------
|
|
LOOP: cpu time 103.4009: real time 103.5261
|
|
|
|
free energy TOTEN = -1865.96002766 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 599.5064: real time 600.7701
|
|
LRDIAG: cpu time 8.9953: real time 9.0011
|
|
LRDIIS: cpu time 112.9114: real time 112.9845
|
|
--------------------------------------------
|
|
LOOP: cpu time 721.4132: real time 722.7558
|
|
|
|
free energy TOTEN = -2791.49359849 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 605.1104: real time 606.4045
|
|
LRDIAG: cpu time 9.0240: real time 9.0408
|
|
LRDIIS: cpu time 64.9708: real time 65.0552
|
|
--------------------------------------------
|
|
LOOP: cpu time 679.1051: real time 680.5004
|
|
|
|
free energy TOTEN = -1869.30266951 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 582.0037: real time 583.1321
|
|
LRDIAG: cpu time 6.5513: real time 6.5666
|
|
LRDIIS: cpu time 66.3833: real time 66.4407
|
|
--------------------------------------------
|
|
LOOP: cpu time 654.9385: real time 656.1396
|
|
|
|
free energy TOTEN = -1872.47519874 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 6.9844: real time 6.9887
|
|
LRDIIS: cpu time 73.3069: real time 73.3466
|
|
--------------------------------------------
|
|
LOOP: cpu time 80.2911: real time 80.3352
|
|
|
|
free energy TOTEN = -1872.27534492 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.5950: real time 7.5994
|
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LRDIIS: cpu time 75.1616: real time 75.1948
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.7565: real time 82.7940
|
|
|
|
free energy TOTEN = -1872.24617336 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.0847: real time 7.0871
|
|
LRDIIS: cpu time 78.8912: real time 78.9482
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.9760: real time 86.0354
|
|
|
|
free energy TOTEN = -1872.26808319 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.6596: real time 7.6622
|
|
LRDIIS: cpu time 84.9140: real time 84.9626
|
|
--------------------------------------------
|
|
LOOP: cpu time 92.5736: real time 92.6247
|
|
|
|
free energy TOTEN = -1872.29465491 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.3385: real time 7.3400
|
|
LRDIIS: cpu time 90.1663: real time 90.2351
|
|
--------------------------------------------
|
|
LOOP: cpu time 97.5049: real time 97.5751
|
|
|
|
free energy TOTEN = -1872.29246797 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 7.6757: real time 7.6775
|
|
LRDIIS: cpu time 93.8524: real time 93.9222
|
|
--------------------------------------------
|
|
LOOP: cpu time 101.5279: real time 101.5996
|
|
|
|
free energy TOTEN = -1872.28567767 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 4.8284: real time 4.8368
|
|
HAMIL1: cpu time 24.9832: real time 25.0002
|
|
LRDIAG: cpu time 8.3692: real time 8.3765
|
|
LRDIIS: cpu time 80.8847: real time 80.9280
|
|
LRDIAG: cpu time 9.9795: real time 9.9876
|
|
--------------------------------------------
|
|
LOOP: cpu time 129.0452: real time 129.1294
|
|
|
|
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 = -22.56393753
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.56393753 eV
|
|
|
|
energy without entropy = -22.56393753
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2576: real time 4.2655
|
|
HAMIL1: cpu time 26.0751: real time 26.0967
|
|
LRDIAG: cpu time 8.1951: real time 8.2037
|
|
LRDIIS: cpu time 68.9160: real time 68.9717
|
|
LRDIAG: cpu time 9.2636: real time 9.2715
|
|
--------------------------------------------
|
|
LOOP: cpu time 116.7077: real time 116.8094
|
|
|
|
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 = -23.16140744
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.16140744 eV
|
|
|
|
energy without entropy = -23.16140744
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6369: real time 4.6457
|
|
HAMIL1: cpu time 26.1105: real time 26.1389
|
|
LRDIAG: cpu time 8.0798: real time 8.0888
|
|
LRDIIS: cpu time 69.9575: real time 70.0424
|
|
LRDIAG: cpu time 7.3021: real time 7.3051
|
|
--------------------------------------------
|
|
LOOP: cpu time 116.0870: real time 116.2210
|
|
|
|
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 = -23.17073586
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.17073586 eV
|
|
|
|
energy without entropy = -23.17073586
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.5349: real time 5.5407
|
|
HAMIL1: cpu time 26.1677: real time 26.1809
|
|
LRDIAG: cpu time 7.3083: real time 7.3124
|
|
LRDIIS: cpu time 71.9226: real time 71.9606
|
|
LRDIAG: cpu time 7.6611: real time 7.6628
|
|
--------------------------------------------
|
|
LOOP: cpu time 118.5950: real time 118.6577
|
|
|
|
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 = -23.17114662
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.17114662 eV
|
|
|
|
energy without entropy = -23.17114662
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6460: real time 4.6543
|
|
HAMIL1: cpu time 25.6172: real time 25.6266
|
|
LRDIAG: cpu time 7.3252: real time 7.3305
|
|
LRDIIS: cpu time 72.4620: real time 72.5391
|
|
LRDIAG: cpu time 7.7824: real time 7.7884
|
|
--------------------------------------------
|
|
LOOP: cpu time 117.8330: real time 117.9392
|
|
|
|
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 = -23.17117527
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.17117527 eV
|
|
|
|
energy without entropy = -23.17117527
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5844: real time 4.5928
|
|
HAMIL1: cpu time 26.1658: real time 26.1876
|
|
LRDIAG: cpu time 7.3481: real time 7.3526
|
|
LRDIIS: cpu time 75.4141: real time 75.4650
|
|
LRDIAG: cpu time 8.0004: real time 8.0042
|
|
--------------------------------------------
|
|
LOOP: cpu time 121.5131: real time 121.6025
|
|
|
|
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 = -23.17117706
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.17117706 eV
|
|
|
|
energy without entropy = -23.17117706
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6903: real time 4.6976
|
|
HAMIL1: cpu time 26.9827: real time 27.0025
|
|
LRDIAG: cpu time 7.3160: real time 7.3208
|
|
LRDIIS: cpu time 78.2675: real time 78.3740
|
|
LRDIAG: cpu time 7.5669: real time 7.5684
|
|
--------------------------------------------
|
|
LOOP: cpu time 124.8236: real time 124.9634
|
|
|
|
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 = -23.17117774
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.17117774 eV
|
|
|
|
energy without entropy = -23.17117774
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 6.0627: real time 6.0672
|
|
HAMIL1: cpu time 26.2439: real time 26.2578
|
|
LRDIAG: cpu time 7.2053: real time 7.2085
|
|
LRDIIS: cpu time 79.5596: real time 79.6169
|
|
LRDIAG: cpu time 7.3313: real time 7.3346
|
|
--------------------------------------------
|
|
LOOP: cpu time 126.4031: real time 126.4853
|
|
|
|
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 = -23.17117875
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.17117875 eV
|
|
|
|
energy without entropy = -23.17117875
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3931: real time 4.3999
|
|
HAMIL1: cpu time 25.9090: real time 25.9237
|
|
LRDIAG: cpu time 7.1592: real time 7.1641
|
|
LRDIIS: cpu time 80.8026: real time 80.8823
|
|
LRDIAG: cpu time 7.4182: real time 7.4209
|
|
--------------------------------------------
|
|
LOOP: cpu time 125.6824: real time 125.7912
|
|
|
|
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 = -23.17117916
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.17117916 eV
|
|
|
|
energy without entropy = -23.17117916
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.340 0.000 -0.000
|
|
dielectric tensor component 1 : 7.277 0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7097: real time 4.7141
|
|
HAMIL1: cpu time 26.2279: real time 26.2495
|
|
LRDIAG: cpu time 8.3072: real time 8.3107
|
|
LRDIIS: cpu time 81.2549: real time 81.3164
|
|
LRDIAG: cpu time 10.3902: real time 10.3971
|
|
--------------------------------------------
|
|
LOOP: cpu time 130.8902: real time 130.9882
|
|
|
|
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 = -22.55473975
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.55473975 eV
|
|
|
|
energy without entropy = -22.55473975
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5830: real time 4.5890
|
|
HAMIL1: cpu time 25.3902: real time 25.4069
|
|
LRDIAG: cpu time 7.7069: real time 7.7128
|
|
LRDIIS: cpu time 69.6458: real time 69.6888
|
|
LRDIAG: cpu time 9.9470: real time 9.9490
|
|
--------------------------------------------
|
|
LOOP: cpu time 117.2731: real time 117.3466
|
|
|
|
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 = -23.14628729
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.14628729 eV
|
|
|
|
energy without entropy = -23.14628729
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1366: real time 5.1422
|
|
HAMIL1: cpu time 26.3644: real time 26.3744
|
|
LRDIAG: cpu time 7.3593: real time 7.3655
|
|
LRDIIS: cpu time 70.4941: real time 70.5553
|
|
LRDIAG: cpu time 8.1143: real time 8.1193
|
|
--------------------------------------------
|
|
LOOP: cpu time 117.4687: real time 117.5568
|
|
|
|
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 = -23.15549289
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.15549289 eV
|
|
|
|
energy without entropy = -23.15549289
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0434: real time 5.0486
|
|
HAMIL1: cpu time 26.3038: real time 26.3256
|
|
LRDIAG: cpu time 7.5673: real time 7.5764
|
|
LRDIIS: cpu time 70.9657: real time 71.0434
|
|
LRDIAG: cpu time 6.8905: real time 6.8950
|
|
--------------------------------------------
|
|
LOOP: cpu time 116.7710: real time 116.8894
|
|
|
|
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 = -23.15589711
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.15589711 eV
|
|
|
|
energy without entropy = -23.15589711
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7221: real time 4.7300
|
|
HAMIL1: cpu time 27.2600: real time 27.2926
|
|
LRDIAG: cpu time 8.6876: real time 8.7005
|
|
LRDIIS: cpu time 73.2906: real time 73.3634
|
|
LRDIAG: cpu time 7.2141: real time 7.2214
|
|
--------------------------------------------
|
|
LOOP: cpu time 121.1749: real time 121.3083
|
|
|
|
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 = -23.15592606
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.15592606 eV
|
|
|
|
energy without entropy = -23.15592606
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5417: real time 4.5526
|
|
HAMIL1: cpu time 26.2228: real time 26.2546
|
|
LRDIAG: cpu time 7.1414: real time 7.1461
|
|
LRDIIS: cpu time 83.3798: real time 83.8731
|
|
LRDIAG: cpu time 6.5213: real time 6.5627
|
|
--------------------------------------------
|
|
LOOP: cpu time 127.8072: real time 128.3893
|
|
|
|
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 = -23.15592802
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.15592802 eV
|
|
|
|
energy without entropy = -23.15592802
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 6.7866: real time 6.8162
|
|
HAMIL1: cpu time 25.8391: real time 25.8725
|
|
LRDIAG: cpu time 7.5444: real time 7.5517
|
|
LRDIIS: cpu time 79.2531: real time 79.3747
|
|
LRDIAG: cpu time 7.4387: real time 7.4465
|
|
--------------------------------------------
|
|
LOOP: cpu time 126.8621: real time 127.0619
|
|
|
|
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 = -23.15592823
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.15592823 eV
|
|
|
|
energy without entropy = -23.15592823
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1019: real time 5.1162
|
|
HAMIL1: cpu time 26.7273: real time 26.7572
|
|
LRDIAG: cpu time 7.9680: real time 7.9732
|
|
LRDIIS: cpu time 80.6933: real time 80.7943
|
|
LRDIAG: cpu time 6.3844: real time 6.3874
|
|
--------------------------------------------
|
|
LOOP: cpu time 126.8752: real time 127.0283
|
|
|
|
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 = -23.15592874
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.15592874 eV
|
|
|
|
energy without entropy = -23.15592874
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1327: real time 5.1453
|
|
HAMIL1: cpu time 26.7058: real time 26.7497
|
|
LRDIAG: cpu time 7.7650: real time 7.7751
|
|
LRDIIS: cpu time 82.0910: real time 82.1954
|
|
LRDIAG: cpu time 7.6236: real time 7.6271
|
|
--------------------------------------------
|
|
LOOP: cpu time 129.3184: real time 129.4929
|
|
|
|
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 = -23.15592929
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.15592929 eV
|
|
|
|
energy without entropy = -23.15592929
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.311 -0.000
|
|
dielectric tensor component 2 : 0.000 7.273 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.2106: real time 5.2164
|
|
HAMIL1: cpu time 25.9778: real time 26.0056
|
|
LRDIAG: cpu time 7.3970: real time 7.4076
|
|
LRDIIS: cpu time 81.7340: real time 81.8529
|
|
LRDIAG: cpu time 9.7588: real time 9.7649
|
|
--------------------------------------------
|
|
LOOP: cpu time 130.0784: real time 130.2476
|
|
|
|
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 = -23.24522457
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.24522457 eV
|
|
|
|
energy without entropy = -23.24522457
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3932: real time 5.4007
|
|
HAMIL1: cpu time 26.9839: real time 26.9864
|
|
LRDIAG: cpu time 7.7795: real time 7.7815
|
|
LRDIIS: cpu time 69.0915: real time 69.1016
|
|
LRDIAG: cpu time 9.6450: real time 9.6475
|
|
--------------------------------------------
|
|
LOOP: cpu time 118.8934: real time 118.9180
|
|
|
|
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 = -23.95363804
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.95363804 eV
|
|
|
|
energy without entropy = -23.95363804
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1192: real time 5.1284
|
|
HAMIL1: cpu time 26.4745: real time 26.4774
|
|
LRDIAG: cpu time 6.6962: real time 6.6976
|
|
LRDIIS: cpu time 70.5453: real time 70.5577
|
|
LRDIAG: cpu time 7.5984: real time 7.5965
|
|
--------------------------------------------
|
|
LOOP: cpu time 116.4338: real time 116.4577
|
|
|
|
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 = -23.96449407
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.96449407 eV
|
|
|
|
energy without entropy = -23.96449407
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2689: real time 4.2732
|
|
HAMIL1: cpu time 26.6115: real time 26.6172
|
|
LRDIAG: cpu time 7.5735: real time 7.5772
|
|
LRDIIS: cpu time 71.9004: real time 71.9086
|
|
LRDIAG: cpu time 7.6175: real time 7.6182
|
|
--------------------------------------------
|
|
LOOP: cpu time 117.9722: real time 117.9947
|
|
|
|
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 = -23.96489877
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.96489877 eV
|
|
|
|
energy without entropy = -23.96489877
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3323: real time 4.3388
|
|
HAMIL1: cpu time 26.6301: real time 26.6404
|
|
LRDIAG: cpu time 7.6905: real time 7.6926
|
|
LRDIIS: cpu time 73.4856: real time 73.5100
|
|
LRDIAG: cpu time 7.3164: real time 7.3145
|
|
--------------------------------------------
|
|
LOOP: cpu time 119.4550: real time 119.4965
|
|
|
|
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 = -23.96492635
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.96492635 eV
|
|
|
|
energy without entropy = -23.96492635
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3032: real time 4.3074
|
|
HAMIL1: cpu time 25.6300: real time 25.6275
|
|
LRDIAG: cpu time 8.2661: real time 8.2666
|
|
LRDIIS: cpu time 76.1768: real time 76.1810
|
|
LRDIAG: cpu time 8.3853: real time 8.3821
|
|
--------------------------------------------
|
|
LOOP: cpu time 122.7616: real time 122.7649
|
|
|
|
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 = -23.96492796
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.96492796 eV
|
|
|
|
energy without entropy = -23.96492796
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4676: real time 4.4727
|
|
HAMIL1: cpu time 25.6971: real time 25.6923
|
|
LRDIAG: cpu time 8.9738: real time 8.9701
|
|
LRDIIS: cpu time 76.7698: real time 76.7309
|
|
LRDIAG: cpu time 8.5912: real time 8.5843
|
|
--------------------------------------------
|
|
LOOP: cpu time 124.4999: real time 124.4506
|
|
|
|
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 = -23.96493084
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.96493084 eV
|
|
|
|
energy without entropy = -23.96493084
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7060: real time 4.7094
|
|
HAMIL1: cpu time 26.0610: real time 26.0534
|
|
LRDIAG: cpu time 7.0995: real time 7.0953
|
|
LRDIIS: cpu time 78.2076: real time 78.2007
|
|
LRDIAG: cpu time 7.5613: real time 7.5602
|
|
--------------------------------------------
|
|
LOOP: cpu time 123.6356: real time 123.6191
|
|
|
|
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 = -23.96493203
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.96493203 eV
|
|
|
|
energy without entropy = -23.96493203
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 47.928
|
|
dielectric tensor component 3 : -0.000 -0.000 7.492
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.277177 0.000025 -0.000043
|
|
0.000033 7.273198 -0.000019
|
|
-0.000036 -0.000003 7.492276
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5753: real time 4.5828
|
|
HAMIL1: cpu time 24.8189: real time 24.8101
|
|
LRDIAG: cpu time 8.0016: real time 8.0035
|
|
LRDIIS: cpu time 80.4886: real time 80.4553
|
|
LRDIAG: cpu time 10.0447: real time 10.0460
|
|
--------------------------------------------
|
|
LOOP: cpu time 127.9295: real time 127.8981
|
|
|
|
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 = -22.56393753
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.56393753 eV
|
|
|
|
energy without entropy = -22.56393753
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5127: real time 4.5157
|
|
HAMIL1: cpu time 25.7527: real time 25.7387
|
|
LRDIAG: cpu time 7.2138: real time 7.2113
|
|
LRDIIS: cpu time 69.7319: real time 69.6996
|
|
LRDIAG: cpu time 9.4904: real time 9.4889
|
|
MIXING: cpu time 0.1018: real time 0.1019
|
|
--------------------------------------------
|
|
LOOP: cpu time 124.0086: real time 123.9598
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69740E+00 rms(broyden)= 0.69728E+00
|
|
rms(prec ) = 0.82187E+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 = -23.16140744
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.16140744 eV
|
|
|
|
energy without entropy = -23.16140744
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1666: real time 4.1690
|
|
HAMIL1: cpu time 25.8187: real time 25.8119
|
|
LRDIAG: cpu time 7.1757: real time 7.1766
|
|
LRDIIS: cpu time 70.3536: real time 70.4067
|
|
LRDIAG: cpu time 8.2639: real time 8.2670
|
|
MIXING: cpu time 0.0727: real time 0.0728
|
|
--------------------------------------------
|
|
LOOP: cpu time 122.8028: real time 122.8600
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41210E+00 rms(broyden)= 0.41209E+00
|
|
rms(prec ) = 0.47942E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3618
|
|
2.3618
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43979834
|
|
-V(xc)+E(xc) XCENC = 0.25423847
|
|
PAW double counting = 1.92530749 -1.92310026
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.33096183
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.51431446 eV
|
|
|
|
energy without entropy = -22.51431446
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5515: real time 4.5593
|
|
HAMIL1: cpu time 26.0919: real time 26.1087
|
|
LRDIAG: cpu time 7.5678: real time 7.5727
|
|
LRDIIS: cpu time 70.1386: real time 70.1948
|
|
LRDIAG: cpu time 7.2308: real time 7.2361
|
|
MIXING: cpu time 0.0799: real time 0.0801
|
|
--------------------------------------------
|
|
LOOP: cpu time 121.7767: real time 121.8744
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.63938E-01 rms(broyden)= 0.63936E-01
|
|
rms(prec ) = 0.72656E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2205
|
|
2.0608 2.3801
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.34390943
|
|
-V(xc)+E(xc) XCENC = 1.43071162
|
|
PAW double counting = 10.32454820 -10.31092817
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52510987
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.42468765 eV
|
|
|
|
energy without entropy = -22.42468765
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3195: real time 5.3287
|
|
HAMIL1: cpu time 26.7872: real time 26.8053
|
|
LRDIAG: cpu time 7.0160: real time 7.0181
|
|
LRDIIS: cpu time 69.7058: real time 69.7366
|
|
LRDIAG: cpu time 7.3201: real time 7.3228
|
|
MIXING: cpu time 0.0493: real time 0.0494
|
|
--------------------------------------------
|
|
LOOP: cpu time 122.3364: real time 122.4032
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75823E-02 rms(broyden)= 0.75813E-02
|
|
rms(prec ) = 0.82891E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0192
|
|
1.4898 2.4726 2.0953
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41904074
|
|
-V(xc)+E(xc) XCENC = 1.56152803
|
|
PAW double counting = 10.23379908 -10.21801226
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61879300
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.46051888 eV
|
|
|
|
energy without entropy = -22.46051888
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8737: real time 3.8812
|
|
HAMIL1: cpu time 25.9864: real time 26.0141
|
|
LRDIAG: cpu time 7.9202: real time 7.9284
|
|
LRDIIS: cpu time 73.5160: real time 73.5669
|
|
LRDIAG: cpu time 7.5253: real time 7.5278
|
|
MIXING: cpu time 0.0752: real time 0.0755
|
|
--------------------------------------------
|
|
LOOP: cpu time 125.3610: real time 125.4622
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36810E-02 rms(broyden)= 0.36808E-02
|
|
rms(prec ) = 0.39559E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1187
|
|
1.0558 3.0448 1.8685 2.5055
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43174983
|
|
-V(xc)+E(xc) XCENC = 1.57534437
|
|
PAW double counting = 10.03957030 -10.02382160
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.62493372
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.46559047 eV
|
|
|
|
energy without entropy = -22.46559047
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7514: real time 4.7594
|
|
HAMIL1: cpu time 26.0215: real time 26.0409
|
|
LRDIAG: cpu time 7.3883: real time 7.3929
|
|
LRDIIS: cpu time 73.2514: real time 73.2870
|
|
LRDIAG: cpu time 7.3735: real time 7.3752
|
|
MIXING: cpu time 0.0746: real time 0.0747
|
|
--------------------------------------------
|
|
LOOP: cpu time 125.3103: real time 125.3819
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75950E-03 rms(broyden)= 0.75939E-03
|
|
rms(prec ) = 0.89390E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8676
|
|
2.8469 2.4405 1.9730 1.1566 0.9208
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43502615
|
|
-V(xc)+E(xc) XCENC = 1.58170730
|
|
PAW double counting = 9.84457690 -9.82892283
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.63136249
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.46902728 eV
|
|
|
|
energy without entropy = -22.46902728
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8539: real time 4.8652
|
|
HAMIL1: cpu time 26.3171: real time 26.3324
|
|
LRDIAG: cpu time 7.0002: real time 7.0064
|
|
LRDIIS: cpu time 75.4285: real time 75.4997
|
|
LRDIAG: cpu time 7.3496: real time 7.3539
|
|
MIXING: cpu time 0.0220: real time 0.0220
|
|
--------------------------------------------
|
|
LOOP: cpu time 127.3406: real time 127.4581
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19902E-03 rms(broyden)= 0.19898E-03
|
|
rms(prec ) = 0.23275E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8900
|
|
2.9075 2.4560 2.0111 2.0111 0.9772 0.9772
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43767954
|
|
-V(xc)+E(xc) XCENC = 1.58242033
|
|
PAW double counting = 9.86927720 -9.85361411
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.62927489
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.46887102 eV
|
|
|
|
energy without entropy = -22.46887102
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3076: real time 4.3177
|
|
HAMIL1: cpu time 26.3617: real time 26.3833
|
|
LRDIAG: cpu time 7.7655: real time 7.7707
|
|
LRDIIS: cpu time 76.7537: real time 76.8070
|
|
LRDIAG: cpu time 7.3563: real time 7.3579
|
|
MIXING: cpu time 0.0516: real time 0.0516
|
|
--------------------------------------------
|
|
LOOP: cpu time 127.6947: real time 127.7888
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41758E-04 rms(broyden)= 0.41747E-04
|
|
rms(prec ) = 0.47293E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8257
|
|
2.8883 2.5039 2.3240 1.9151 1.2017 1.0161 0.9310
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43725986
|
|
-V(xc)+E(xc) XCENC = 1.58238460
|
|
PAW double counting = 9.87144221 -9.85576903
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.62972751
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.46892959 eV
|
|
|
|
energy without entropy = -22.46892959
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6974: real time 4.7058
|
|
HAMIL1: cpu time 26.5931: real time 26.6213
|
|
LRDIAG: cpu time 7.9980: real time 8.0052
|
|
LRDIIS: cpu time 81.7688: real time 81.8574
|
|
LRDIAG: cpu time 7.4672: real time 7.4723
|
|
MIXING: cpu time 0.0727: real time 0.0729
|
|
--------------------------------------------
|
|
LOOP: cpu time 135.3046: real time 135.4504
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19184E-04 rms(broyden)= 0.19183E-04
|
|
rms(prec ) = 0.20686E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8812
|
|
2.9302 2.7084 2.4642 2.1531 1.8757 1.0097 0.9543 0.9543
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43726782
|
|
-V(xc)+E(xc) XCENC = 1.58236460
|
|
PAW double counting = 9.87148918 -9.85581669
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.62970339
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.46893413 eV
|
|
|
|
energy without entropy = -22.46893413
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0600: real time 5.0707
|
|
HAMIL1: cpu time 25.5001: real time 25.5209
|
|
LRDIAG: cpu time 7.5338: real time 7.5396
|
|
LRDIIS: cpu time 85.6795: real time 85.7364
|
|
LRDIAG: cpu time 7.6185: real time 7.6213
|
|
MIXING: cpu time 0.0619: real time 0.0619
|
|
--------------------------------------------
|
|
LOOP: cpu time 138.1526: real time 138.2531
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.59973E-05 rms(broyden)= 0.59968E-05
|
|
rms(prec ) = 0.72185E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7842
|
|
2.9215 2.7407 2.4506 2.1521 1.9146 1.0335 1.0335 0.9497 0.8611
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43725309
|
|
-V(xc)+E(xc) XCENC = 1.58237043
|
|
PAW double counting = 9.87255939 -9.85688572
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.62972739
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.46893638 eV
|
|
|
|
energy without entropy = -22.46893638
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9821: real time 4.9913
|
|
HAMIL1: cpu time 26.2103: real time 26.2354
|
|
LRDIAG: cpu time 7.5210: real time 7.5269
|
|
LRDIIS: cpu time 89.7465: real time 89.8128
|
|
LRDIAG: cpu time 7.3886: real time 7.3835
|
|
MIXING: cpu time 0.0673: real time 0.0674
|
|
--------------------------------------------
|
|
LOOP: cpu time 142.9022: real time 143.0003
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13425E-05 rms(broyden)= 0.13421E-05
|
|
rms(prec ) = 0.14943E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7231
|
|
2.9277 2.7317 2.4446 2.1643 1.9066 1.2665 1.0780 0.9253 0.9253 0.8613
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43725984
|
|
-V(xc)+E(xc) XCENC = 1.58237030
|
|
PAW double counting = 9.87250161 -9.85682813
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.62972045
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.46893652 eV
|
|
|
|
energy without entropy = -22.46893652
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6477: real time 4.6503
|
|
HAMIL1: cpu time 25.9164: real time 25.9059
|
|
LRDIAG: cpu time 7.3181: real time 7.3155
|
|
LRDIIS: cpu time 92.9840: real time 92.9636
|
|
LRDIAG: cpu time 7.3178: real time 7.3152
|
|
MIXING: cpu time 0.0372: real time 0.0373
|
|
--------------------------------------------
|
|
LOOP: cpu time 144.8036: real time 144.7730
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94699E-06 rms(broyden)= 0.94681E-06
|
|
rms(prec ) = 0.10977E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6842
|
|
2.9424 2.7282 2.4514 2.1920 1.8503 1.7641 1.1004 0.9773 0.9773 0.9211
|
|
0.6221
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43726079
|
|
-V(xc)+E(xc) XCENC = 1.58237059
|
|
PAW double counting = 9.87249577 -9.85682236
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.62971975
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.46893654 eV
|
|
|
|
energy without entropy = -22.46893654
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.536 0.000 -0.000
|
|
dielectric tensor component 1 : 7.033 0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0387: real time 0.0390
|
|
FORNL : cpu time 33.7564: real time 33.7438
|
|
STRESS: cpu time 70.4684: real time 70.4804
|
|
FORCOR: cpu time 0.1425: real time 0.1425
|
|
OFIELD: cpu time 0.0134: real time 0.0134
|
|
FORLOC: cpu time 0.0375: real time 0.0378
|
|
FORNL : cpu time 35.4499: real time 35.4519
|
|
STRESS: cpu time 70.5859: real time 70.6291
|
|
FORCOR: cpu time 0.1425: real time 0.1425
|
|
OFIELD: cpu time 0.0069: real time 0.0069
|
|
FORNLD: cpu time 866.4180: real time 867.7659
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00095 0.00023 50.27047 ( -0.00003 0.00001 1.98294)
|
|
0.00017 0.00113 0.00024 ( 0.00001 -0.00002 -0.00000)
|
|
50.27044 0.00027 0.00015 ( 1.98294 -0.00000 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00001 0.00000 0.60292
|
|
0.00000 0.00001 0.00000
|
|
0.60292 0.00000 0.00000
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89138 2.53474 2.66940 -0.00009 -0.00006 ( 0.21287 4.00000)
|
|
1.54402 4.45728 7.58964 2.66934 0.00003 0.00002 ( 0.21287 4.00000)
|
|
0.00000 0.00011 0.00627 2.68049 0.00002 -0.00002 ( 0.21281 4.00000)
|
|
0.00000 10.69723 5.06117 2.68047 -0.00006 -0.00001 ( 0.21281 4.00000)
|
|
0.00000 3.56570 2.53474 2.66948 -0.00005 -0.00004 ( 0.21287 4.00000)
|
|
0.00000 1.78295 7.58964 2.66943 -0.00005 0.00005 ( 0.21287 4.00000)
|
|
1.54402 2.67440 0.00627 2.68055 0.00003 0.00004 ( 0.21281 4.00000)
|
|
1.54402 2.67425 5.06117 2.68062 -0.00002 0.00003 ( 0.21281 4.00000)
|
|
1.54402 6.24002 2.53474 2.66941 0.00005 0.00000 ( 0.21287 4.00000)
|
|
1.54402 9.80593 7.58964 2.66941 -0.00004 0.00000 ( 0.21287 4.00000)
|
|
0.00000 5.34872 0.00627 2.68056 -0.00003 0.00007 ( 0.21281 4.00000)
|
|
0.00000 5.34858 5.06117 2.68063 -0.00001 0.00006 ( 0.21281 4.00000)
|
|
0.00000 8.91435 2.53474 2.66940 0.00004 0.00005 ( 0.21287 4.00000)
|
|
0.00000 7.13160 7.58964 2.66937 0.00004 -0.00008 ( 0.21287 4.00000)
|
|
1.54402 8.02305 0.00627 2.68052 0.00003 0.00003 ( 0.21281 4.00000)
|
|
1.54402 8.02290 5.06117 2.68048 -0.00001 0.00001 ( 0.21281 4.00000)
|
|
4.63208 0.89138 2.53474 2.66940 -0.00001 0.00001 ( 0.21287 4.00000)
|
|
4.63208 4.45728 7.58964 2.66943 -0.00000 -0.00002 ( 0.21287 4.00000)
|
|
3.08805 0.00011 0.00627 2.68050 0.00006 0.00002 ( 0.21281 4.00000)
|
|
3.08805 10.69723 5.06117 2.68062 -0.00000 0.00004 ( 0.21281 4.00000)
|
|
3.08805 3.56570 2.53474 2.66944 0.00003 0.00000 ( 0.21287 4.00000)
|
|
3.08805 1.78295 7.58964 2.66940 -0.00003 -0.00004 ( 0.21287 4.00000)
|
|
4.63208 2.67440 0.00627 2.68053 -0.00001 -0.00002 ( 0.21281 4.00000)
|
|
4.63208 2.67425 5.06117 2.68046 0.00004 0.00001 ( 0.21281 4.00000)
|
|
4.63208 6.24002 2.53474 2.66935 -0.00002 -0.00002 ( 0.21287 4.00000)
|
|
4.63208 9.80593 7.58964 2.66936 -0.00002 -0.00003 ( 0.21287 4.00000)
|
|
3.08805 5.34872 0.00627 2.68053 -0.00005 0.00000 ( 0.21281 4.00000)
|
|
3.08805 5.34858 5.06117 2.68048 -0.00000 -0.00002 ( 0.21281 4.00000)
|
|
3.08805 8.91435 2.53474 2.66942 -0.00004 0.00002 ( 0.21287 4.00000)
|
|
3.08805 7.13160 7.58964 2.66942 0.00001 -0.00004 ( 0.21287 4.00000)
|
|
4.63208 8.02305 0.00627 2.68049 0.00002 0.00005 ( 0.21281 4.00000)
|
|
4.63208 8.02290 5.06117 2.68062 -0.00001 0.00002 ( 0.21281 4.00000)
|
|
7.72012 0.89138 2.53474 2.66943 0.00001 0.00003 ( 0.21287 4.00000)
|
|
7.72012 4.45728 7.58964 2.66931 0.00003 0.00000 ( 0.21287 4.00000)
|
|
6.17610 0.00011 0.00627 2.68046 -0.00002 -0.00005 ( 0.21281 4.00000)
|
|
6.17610 10.69723 5.06117 2.68048 -0.00002 0.00001 ( 0.21281 4.00000)
|
|
6.17610 3.56570 2.53474 2.66943 0.00003 0.00005 ( 0.21287 4.00000)
|
|
6.17610 1.78295 7.58964 2.66944 -0.00001 -0.00003 ( 0.21287 4.00000)
|
|
7.72012 2.67440 0.00627 2.68056 0.00008 0.00002 ( 0.21281 4.00000)
|
|
7.72012 2.67425 5.06117 2.68063 0.00003 0.00004 ( 0.21281 4.00000)
|
|
7.72012 6.24002 2.53474 2.66936 0.00006 0.00002 ( 0.21287 4.00000)
|
|
7.72012 9.80593 7.58964 2.66943 -0.00003 0.00001 ( 0.21287 4.00000)
|
|
6.17610 5.34872 0.00627 2.68055 -0.00000 0.00003 ( 0.21281 4.00000)
|
|
6.17610 5.34858 5.06117 2.68062 -0.00004 0.00003 ( 0.21281 4.00000)
|
|
6.17610 8.91435 2.53474 2.66932 0.00001 0.00007 ( 0.21287 4.00000)
|
|
6.17610 7.13160 7.58964 2.66934 0.00000 -0.00007 ( 0.21287 4.00000)
|
|
7.72012 8.02305 0.00627 2.68052 0.00002 -0.00008 ( 0.21281 4.00000)
|
|
7.72012 8.02290 5.06117 2.68042 -0.00001 -0.00001 ( 0.21281 4.00000)
|
|
10.80818 0.89138 2.53474 2.66943 -0.00003 0.00001 ( 0.21287 4.00000)
|
|
10.80818 4.45728 7.58964 2.66946 -0.00006 0.00003 ( 0.21287 4.00000)
|
|
9.26415 0.00011 0.00627 2.68052 0.00008 0.00001 ( 0.21281 4.00000)
|
|
9.26415 10.69723 5.06117 2.68061 0.00006 0.00004 ( 0.21281 4.00000)
|
|
9.26415 3.56570 2.53474 2.66945 0.00002 0.00002 ( 0.21287 4.00000)
|
|
9.26415 1.78295 7.58964 2.66934 0.00005 -0.00003 ( 0.21287 4.00000)
|
|
10.80818 2.67440 0.00627 2.68056 -0.00003 -0.00003 ( 0.21281 4.00000)
|
|
10.80818 2.67425 5.06117 2.68044 -0.00004 0.00004 ( 0.21281 4.00000)
|
|
10.80818 6.24002 2.53474 2.66942 -0.00002 -0.00002 ( 0.21287 4.00000)
|
|
10.80818 9.80593 7.58964 2.66936 0.00004 0.00001 ( 0.21287 4.00000)
|
|
9.26415 5.34872 0.00627 2.68057 -0.00008 -0.00002 ( 0.21281 4.00000)
|
|
9.26415 5.34858 5.06117 2.68041 -0.00007 -0.00006 ( 0.21281 4.00000)
|
|
9.26415 8.91435 2.53474 2.66942 -0.00000 0.00001 ( 0.21287 4.00000)
|
|
9.26415 7.13160 7.58964 2.66943 -0.00003 -0.00001 ( 0.21287 4.00000)
|
|
10.80818 8.02305 0.00627 2.68055 0.00004 0.00004 ( 0.21281 4.00000)
|
|
10.80818 8.02290 5.06117 2.68062 -0.00000 -0.00000 ( 0.21281 4.00000)
|
|
1.54402 0.89164 4.40750 -2.69691 0.00011 -0.00007 ( -0.08976 4.00000)
|
|
1.54402 4.45701 9.46240 -2.69718 -0.00009 0.00010 ( -0.08976 4.00000)
|
|
0.00000 0.00011 1.87599 -2.64991 -0.00002 0.00005 ( -0.08956 4.00000)
|
|
0.00000 10.69716 6.93089 -2.64990 0.00012 0.00004 ( -0.08956 4.00000)
|
|
0.00000 3.56597 4.40750 -2.69687 0.00010 -0.00011 ( -0.08976 4.00000)
|
|
0.00000 1.78268 9.46240 -2.69720 -0.00008 -0.00004 ( -0.08976 4.00000)
|
|
1.54402 2.67446 1.87599 -2.64996 0.00004 -0.00008 ( -0.08956 4.00000)
|
|
1.54402 2.67419 6.93089 -2.64980 -0.00008 -0.00006 ( -0.08956 4.00000)
|
|
1.54402 6.24029 4.40750 -2.69686 -0.00012 0.00004 ( -0.08976 4.00000)
|
|
1.54402 9.80566 9.46240 -2.69710 -0.00011 0.00001 ( -0.08976 4.00000)
|
|
0.00000 5.34879 1.87599 -2.64992 -0.00005 -0.00002 ( -0.08956 4.00000)
|
|
0.00000 5.34851 6.93089 -2.64995 -0.00012 0.00010 ( -0.08956 4.00000)
|
|
0.00000 8.91462 4.40750 -2.69675 -0.00017 0.00003 ( -0.08976 4.00000)
|
|
0.00000 7.13133 9.46240 -2.69703 -0.00003 0.00021 ( -0.08976 4.00000)
|
|
1.54402 8.02311 1.87599 -2.64978 -0.00002 0.00013 ( -0.08956 4.00000)
|
|
1.54402 8.02284 6.93089 -2.64987 0.00007 -0.00005 ( -0.08956 4.00000)
|
|
4.63208 0.89164 4.40750 -2.69685 -0.00014 0.00011 ( -0.08976 4.00000)
|
|
4.63208 4.45701 9.46240 -2.69718 -0.00002 -0.00004 ( -0.08976 4.00000)
|
|
3.08805 0.00011 1.87599 -2.65002 0.00006 0.00004 ( -0.08956 4.00000)
|
|
3.08805 10.69716 6.93089 -2.64997 0.00001 0.00002 ( -0.08956 4.00000)
|
|
3.08805 3.56597 4.40750 -2.69673 -0.00015 0.00005 ( -0.08976 4.00000)
|
|
3.08805 1.78268 9.46240 -2.69709 -0.00003 0.00007 ( -0.08976 4.00000)
|
|
4.63208 2.67446 1.87599 -2.64996 -0.00004 0.00010 ( -0.08956 4.00000)
|
|
4.63208 2.67419 6.93089 -2.64981 0.00001 0.00003 ( -0.08956 4.00000)
|
|
4.63208 6.24029 4.40750 -2.69690 0.00012 0.00003 ( -0.08976 4.00000)
|
|
4.63208 9.80566 9.46240 -2.69707 -0.00005 0.00006 ( -0.08976 4.00000)
|
|
3.08805 5.34879 1.87599 -2.64988 -0.00001 0.00004 ( -0.08956 4.00000)
|
|
3.08805 5.34851 6.93089 -2.64991 0.00009 0.00006 ( -0.08956 4.00000)
|
|
3.08805 8.91462 4.40750 -2.69686 0.00016 0.00002 ( -0.08976 4.00000)
|
|
3.08805 7.13133 9.46240 -2.69707 -0.00006 -0.00000 ( -0.08976 4.00000)
|
|
4.63208 8.02311 1.87599 -2.64991 -0.00001 0.00012 ( -0.08956 4.00000)
|
|
4.63208 8.02284 6.93089 -2.64988 -0.00005 -0.00001 ( -0.08956 4.00000)
|
|
7.72012 0.89164 4.40750 -2.69690 0.00019 -0.00005 ( -0.08976 4.00000)
|
|
7.72012 4.45701 9.46240 -2.69712 -0.00005 0.00007 ( -0.08976 4.00000)
|
|
6.17610 0.00011 1.87599 -2.65003 -0.00003 0.00007 ( -0.08956 4.00000)
|
|
6.17610 10.69716 6.93089 -2.64991 0.00006 0.00002 ( -0.08956 4.00000)
|
|
6.17610 3.56597 4.40750 -2.69691 0.00017 0.00003 ( -0.08976 4.00000)
|
|
6.17610 1.78268 9.46240 -2.69715 0.00000 -0.00007 ( -0.08976 4.00000)
|
|
7.72012 2.67446 1.87599 -2.64992 -0.00003 -0.00003 ( -0.08956 4.00000)
|
|
7.72012 2.67419 6.93089 -2.64979 -0.00005 -0.00004 ( -0.08956 4.00000)
|
|
7.72012 6.24029 4.40750 -2.69686 -0.00015 0.00012 ( -0.08976 4.00000)
|
|
7.72012 9.80566 9.46240 -2.69710 -0.00014 -0.00007 ( -0.08976 4.00000)
|
|
6.17610 5.34879 1.87599 -2.64994 -0.00010 -0.00001 ( -0.08956 4.00000)
|
|
6.17610 5.34851 6.93089 -2.65000 -0.00005 0.00004 ( -0.08956 4.00000)
|
|
6.17610 8.91462 4.40750 -2.69672 -0.00020 0.00011 ( -0.08976 4.00000)
|
|
6.17610 7.13133 9.46240 -2.69701 -0.00006 0.00007 ( -0.08976 4.00000)
|
|
7.72012 8.02311 1.87599 -2.64987 -0.00012 0.00017 ( -0.08956 4.00000)
|
|
7.72012 8.02284 6.93089 -2.64988 -0.00000 -0.00002 ( -0.08956 4.00000)
|
|
10.80818 0.89164 4.40750 -2.69688 -0.00015 0.00010 ( -0.08976 4.00000)
|
|
10.80818 4.45701 9.46240 -2.69725 -0.00004 -0.00000 ( -0.08976 4.00000)
|
|
9.26415 0.00011 1.87599 -2.64997 0.00000 -0.00002 ( -0.08956 4.00000)
|
|
9.26415 10.69716 6.93089 -2.64997 -0.00003 -0.00000 ( -0.08956 4.00000)
|
|
9.26415 3.56597 4.40750 -2.69681 -0.00013 0.00015 ( -0.08976 4.00000)
|
|
9.26415 1.78268 9.46240 -2.69707 -0.00004 0.00002 ( -0.08976 4.00000)
|
|
10.80818 2.67446 1.87599 -2.64991 -0.00013 0.00009 ( -0.08956 4.00000)
|
|
10.80818 2.67419 6.93089 -2.64988 0.00006 0.00001 ( -0.08956 4.00000)
|
|
10.80818 6.24029 4.40750 -2.69687 0.00013 -0.00008 ( -0.08976 4.00000)
|
|
10.80818 9.80566 9.46240 -2.69709 -0.00005 0.00005 ( -0.08976 4.00000)
|
|
9.26415 5.34879 1.87599 -2.64985 -0.00012 0.00001 ( -0.08956 4.00000)
|
|
9.26415 5.34851 6.93089 -2.64999 0.00010 0.00008 ( -0.08956 4.00000)
|
|
9.26415 8.91462 4.40750 -2.69683 0.00018 -0.00009 ( -0.08976 4.00000)
|
|
9.26415 7.13133 9.46240 -2.69713 0.00001 -0.00000 ( -0.08976 4.00000)
|
|
10.80818 8.02311 1.87599 -2.64983 0.00006 0.00003 ( -0.08956 4.00000)
|
|
10.80818 8.02284 6.93089 -2.64979 -0.00012 0.00002 ( -0.08956 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.09756 -0.00155 0.00202
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0661: real time 5.0754
|
|
HAMIL1: cpu time 24.6310: real time 24.6508
|
|
LRDIAG: cpu time 7.3628: real time 7.3693
|
|
LRDIIS: cpu time 77.9235: real time 77.9684
|
|
LRDIAG: cpu time 9.2837: real time 9.2869
|
|
--------------------------------------------
|
|
LOOP: cpu time 124.2674: real time 124.3511
|
|
|
|
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 = -22.55473975
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.55473975 eV
|
|
|
|
energy without entropy = -22.55473975
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9745: real time 4.9815
|
|
HAMIL1: cpu time 25.9003: real time 25.9222
|
|
LRDIAG: cpu time 7.3067: real time 7.3138
|
|
LRDIIS: cpu time 69.2424: real time 69.2863
|
|
LRDIAG: cpu time 9.4976: real time 9.5020
|
|
MIXING: cpu time 0.0726: real time 0.0727
|
|
--------------------------------------------
|
|
LOOP: cpu time 123.4780: real time 123.5670
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69734E+00 rms(broyden)= 0.69703E+00
|
|
rms(prec ) = 0.82161E+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 = -23.14628729
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.14628729 eV
|
|
|
|
energy without entropy = -23.14628729
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9761: real time 4.9835
|
|
HAMIL1: cpu time 25.9926: real time 26.0044
|
|
LRDIAG: cpu time 7.8643: real time 7.8661
|
|
LRDIIS: cpu time 69.5892: real time 69.6276
|
|
LRDIAG: cpu time 7.1367: real time 7.1384
|
|
MIXING: cpu time 0.0689: real time 0.0691
|
|
--------------------------------------------
|
|
LOOP: cpu time 122.2914: real time 122.3569
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41193E+00 rms(broyden)= 0.41191E+00
|
|
rms(prec ) = 0.47923E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3616
|
|
2.3616
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43974634
|
|
-V(xc)+E(xc) XCENC = 0.25448872
|
|
PAW double counting = 1.92540539 -1.92319712
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.31583052
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.49887987 eV
|
|
|
|
energy without entropy = -22.49887987
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9879: real time 4.9944
|
|
HAMIL1: cpu time 26.2329: real time 26.2398
|
|
LRDIAG: cpu time 7.4135: real time 7.4164
|
|
LRDIIS: cpu time 70.4967: real time 70.5362
|
|
LRDIAG: cpu time 7.3144: real time 7.3157
|
|
MIXING: cpu time 0.0709: real time 0.0710
|
|
--------------------------------------------
|
|
LOOP: cpu time 122.9952: real time 123.0553
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.63871E-01 rms(broyden)= 0.63865E-01
|
|
rms(prec ) = 0.72564E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2190
|
|
2.0535 2.3845
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.34257043
|
|
-V(xc)+E(xc) XCENC = 1.43005011
|
|
PAW double counting = 10.32896583 -10.31533871
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51098601
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40987921 eV
|
|
|
|
energy without entropy = -22.40987921
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9019: real time 4.9082
|
|
HAMIL1: cpu time 26.2552: real time 26.2714
|
|
LRDIAG: cpu time 7.4039: real time 7.4100
|
|
LRDIIS: cpu time 71.1873: real time 71.2798
|
|
LRDIAG: cpu time 7.7348: real time 7.7393
|
|
MIXING: cpu time 0.0887: real time 0.0889
|
|
--------------------------------------------
|
|
LOOP: cpu time 122.8643: real time 122.9918
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76266E-02 rms(broyden)= 0.76248E-02
|
|
rms(prec ) = 0.83320E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0123
|
|
1.4671 2.4672 2.1026
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41915694
|
|
-V(xc)+E(xc) XCENC = 1.56148763
|
|
PAW double counting = 10.23865548 -10.22286053
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.60370205
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.44557642 eV
|
|
|
|
energy without entropy = -22.44557642
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.5522: real time 5.5613
|
|
HAMIL1: cpu time 26.3427: real time 26.3592
|
|
LRDIAG: cpu time 7.3215: real time 7.3248
|
|
LRDIIS: cpu time 72.5936: real time 72.6389
|
|
LRDIAG: cpu time 7.2317: real time 7.2341
|
|
MIXING: cpu time 0.0646: real time 0.0647
|
|
--------------------------------------------
|
|
LOOP: cpu time 125.4330: real time 125.5130
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36868E-02 rms(broyden)= 0.36862E-02
|
|
rms(prec ) = 0.39677E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1012
|
|
1.0455 2.9843 1.8656 2.5096
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43088873
|
|
-V(xc)+E(xc) XCENC = 1.57483420
|
|
PAW double counting = 10.04002976 -10.02427887
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61029899
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45060264 eV
|
|
|
|
energy without entropy = -22.45060264
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5688: real time 4.5752
|
|
HAMIL1: cpu time 25.7861: real time 25.8082
|
|
LRDIAG: cpu time 7.5136: real time 7.5205
|
|
LRDIIS: cpu time 72.2256: real time 72.3009
|
|
LRDIAG: cpu time 7.2145: real time 7.2204
|
|
MIXING: cpu time 0.0624: real time 0.0624
|
|
--------------------------------------------
|
|
LOOP: cpu time 123.6805: real time 123.8031
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.71729E-03 rms(broyden)= 0.71705E-03
|
|
rms(prec ) = 0.85325E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8688
|
|
2.8231 2.4321 1.9800 0.9430 1.1658
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43439142
|
|
-V(xc)+E(xc) XCENC = 1.58122144
|
|
PAW double counting = 9.84676289 -9.83111033
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61648764
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45400505 eV
|
|
|
|
energy without entropy = -22.45400505
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9757: real time 4.9824
|
|
HAMIL1: cpu time 26.0280: real time 26.0472
|
|
LRDIAG: cpu time 7.1784: real time 7.1844
|
|
LRDIIS: cpu time 74.0856: real time 74.1560
|
|
LRDIAG: cpu time 6.8606: real time 6.8648
|
|
MIXING: cpu time 0.0874: real time 0.0876
|
|
--------------------------------------------
|
|
LOOP: cpu time 125.6404: real time 125.7515
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21242E-03 rms(broyden)= 0.21230E-03
|
|
rms(prec ) = 0.24837E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8530
|
|
2.9031 2.4583 1.8990 1.8990 0.9792 0.9792
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43715683
|
|
-V(xc)+E(xc) XCENC = 1.58208026
|
|
PAW double counting = 9.86925228 -9.85359060
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61449049
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45390538 eV
|
|
|
|
energy without entropy = -22.45390538
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6074: real time 4.6152
|
|
HAMIL1: cpu time 25.8548: real time 25.8708
|
|
LRDIAG: cpu time 7.5281: real time 7.5345
|
|
LRDIIS: cpu time 75.7789: real time 75.8430
|
|
LRDIAG: cpu time 6.4669: real time 6.4697
|
|
MIXING: cpu time 0.0550: real time 0.0553
|
|
--------------------------------------------
|
|
LOOP: cpu time 126.9246: real time 127.0348
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.57055E-04 rms(broyden)= 0.57033E-04
|
|
rms(prec ) = 0.61902E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8207
|
|
2.8849 2.4944 2.3037 1.9090 1.1978 1.0256 0.9295
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43670322
|
|
-V(xc)+E(xc) XCENC = 1.58204368
|
|
PAW double counting = 9.86884939 -9.85318006
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61498604
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45397625 eV
|
|
|
|
energy without entropy = -22.45397625
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4785: real time 4.4866
|
|
HAMIL1: cpu time 27.3930: real time 27.4084
|
|
LRDIAG: cpu time 8.3726: real time 8.3725
|
|
LRDIIS: cpu time 81.9891: real time 81.9777
|
|
LRDIAG: cpu time 7.0002: real time 6.9937
|
|
MIXING: cpu time 0.0495: real time 0.0494
|
|
--------------------------------------------
|
|
LOOP: cpu time 134.9287: real time 134.9320
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19791E-04 rms(broyden)= 0.19787E-04
|
|
rms(prec ) = 0.21651E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8086
|
|
2.9092 2.5010 2.4684 2.0052 1.5720 0.9635 0.9635 1.0857
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43671719
|
|
-V(xc)+E(xc) XCENC = 1.58202769
|
|
PAW double counting = 9.87024676 -9.85457610
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61496038
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45397921 eV
|
|
|
|
energy without entropy = -22.45397921
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5187: real time 4.5224
|
|
HAMIL1: cpu time 27.3183: real time 27.3219
|
|
LRDIAG: cpu time 7.7296: real time 7.7306
|
|
LRDIIS: cpu time 85.7276: real time 85.7410
|
|
LRDIAG: cpu time 7.7725: real time 7.7712
|
|
MIXING: cpu time 0.0518: real time 0.0519
|
|
--------------------------------------------
|
|
LOOP: cpu time 139.5448: real time 139.5663
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.81561E-05 rms(broyden)= 0.81550E-05
|
|
rms(prec ) = 0.96713E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7892
|
|
2.9173 2.7160 2.4451 2.0850 1.8938 1.1634 1.0350 0.9665 0.8805
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43670127
|
|
-V(xc)+E(xc) XCENC = 1.58203523
|
|
PAW double counting = 9.87112640 -9.85545451
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61498770
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45398186 eV
|
|
|
|
energy without entropy = -22.45398186
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.2246: real time 5.2290
|
|
HAMIL1: cpu time 26.9745: real time 26.9663
|
|
LRDIAG: cpu time 7.6138: real time 7.6123
|
|
LRDIIS: cpu time 90.9119: real time 90.8874
|
|
LRDIAG: cpu time 7.7170: real time 7.7139
|
|
MIXING: cpu time 0.0554: real time 0.0555
|
|
--------------------------------------------
|
|
LOOP: cpu time 144.9091: real time 144.8759
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15688E-05 rms(broyden)= 0.15678E-05
|
|
rms(prec ) = 0.17375E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7313
|
|
2.9208 2.6902 2.4426 2.1737 1.8908 1.1794 1.1794 0.9406 0.9406 0.9554
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43670637
|
|
-V(xc)+E(xc) XCENC = 1.58203345
|
|
PAW double counting = 9.87119726 -9.85552557
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61498104
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45398226 eV
|
|
|
|
energy without entropy = -22.45398226
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.4391: real time 5.4422
|
|
HAMIL1: cpu time 26.9964: real time 26.9862
|
|
LRDIAG: cpu time 7.3420: real time 7.3404
|
|
LRDIIS: cpu time 93.0665: real time 93.0471
|
|
LRDIAG: cpu time 7.3097: real time 7.3070
|
|
MIXING: cpu time 0.1230: real time 0.1233
|
|
--------------------------------------------
|
|
LOOP: cpu time 146.7296: real time 146.6976
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10911E-05 rms(broyden)= 0.10910E-05
|
|
rms(prec ) = 0.12716E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6804
|
|
2.9258 2.7136 2.4340 2.2092 1.8934 1.4318 1.2132 0.9832 0.9832 0.9394
|
|
0.7572
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43670749
|
|
-V(xc)+E(xc) XCENC = 1.58203408
|
|
PAW double counting = 9.87121665 -9.85554498
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61498061
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45398236 eV
|
|
|
|
energy without entropy = -22.45398236
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.6214: real time 5.6272
|
|
HAMIL1: cpu time 27.2361: real time 27.2744
|
|
LRDIAG: cpu time 6.9048: real time 6.9306
|
|
LRDIIS: cpu time 96.2850: real time 96.3314
|
|
LRDIAG: cpu time 7.6613: real time 7.6630
|
|
MIXING: cpu time 0.0785: real time 0.0784
|
|
--------------------------------------------
|
|
LOOP: cpu time 150.2053: real time 150.3226
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.48961E-06 rms(broyden)= 0.48950E-06
|
|
rms(prec ) = 0.54442E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6309
|
|
2.9308 2.7206 2.4198 2.2579 1.8902 1.6310 1.2155 1.0218 1.0218 0.9466
|
|
0.8420 0.6723
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43670847
|
|
-V(xc)+E(xc) XCENC = 1.58203418
|
|
PAW double counting = 9.87121593 -9.85554431
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.61497972
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45398238 eV
|
|
|
|
energy without entropy = -22.45398238
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.507 -0.000
|
|
dielectric tensor component 2 : 0.000 7.029 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0382: real time 0.0379
|
|
FORNL : cpu time 35.6440: real time 35.6245
|
|
STRESS: cpu time 70.3912: real time 70.4092
|
|
FORCOR: cpu time 0.1400: real time 0.1401
|
|
OFIELD: cpu time 0.0092: real time 0.0092
|
|
FORLOC: cpu time 0.0452: real time 0.0451
|
|
FORNL : cpu time 35.8496: real time 35.8303
|
|
STRESS: cpu time 70.7750: real time 70.8053
|
|
FORCOR: cpu time 0.1380: real time 0.1381
|
|
OFIELD: cpu time 0.0077: real time 0.0078
|
|
FORNLD: cpu time 922.3333: real time 923.6026
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
0.00054 0.00057 0.00083 ( 0.00001 -0.00000 -0.00000)
|
|
0.00054 -0.00040 50.27355 ( -0.00000 0.00001 1.98320)
|
|
0.00081 50.27355 -0.00085 ( -0.00000 1.98320 0.00000)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.00001 0.00001 0.00001
|
|
0.00001 -0.00000 0.60296
|
|
0.00001 0.60296 -0.00001
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89138 2.53474 -0.00000 2.66944 -0.00000 ( 0.21287 4.00000)
|
|
1.54402 4.45728 7.58964 -0.00003 2.66952 0.00001 ( 0.21287 4.00000)
|
|
0.00000 0.00011 0.00627 -0.00002 2.68073 -0.00016 ( 0.21281 4.00000)
|
|
0.00000 10.69723 5.06117 -0.00002 2.68071 0.00016 ( 0.21281 4.00000)
|
|
0.00000 3.56570 2.53474 0.00002 2.66949 0.00005 ( 0.21287 4.00000)
|
|
0.00000 1.78295 7.58964 0.00004 2.66953 0.00001 ( 0.21287 4.00000)
|
|
1.54402 2.67440 0.00627 -0.00004 2.68072 -0.00024 ( 0.21281 4.00000)
|
|
1.54402 2.67425 5.06117 -0.00003 2.68074 0.00017 ( 0.21281 4.00000)
|
|
1.54402 6.24002 2.53474 -0.00002 2.66952 -0.00001 ( 0.21287 4.00000)
|
|
1.54402 9.80593 7.58964 0.00002 2.66957 -0.00001 ( 0.21287 4.00000)
|
|
0.00000 5.34872 0.00627 0.00001 2.68069 -0.00016 ( 0.21281 4.00000)
|
|
0.00000 5.34858 5.06117 0.00001 2.68072 0.00021 ( 0.21281 4.00000)
|
|
0.00000 8.91435 2.53474 -0.00001 2.66956 -0.00004 ( 0.21287 4.00000)
|
|
0.00000 7.13160 7.58964 -0.00003 2.66946 -0.00001 ( 0.21287 4.00000)
|
|
1.54402 8.02305 0.00627 0.00001 2.68068 -0.00021 ( 0.21281 4.00000)
|
|
1.54402 8.02290 5.06117 0.00000 2.68074 0.00016 ( 0.21281 4.00000)
|
|
4.63208 0.89138 2.53474 0.00000 2.66950 0.00004 ( 0.21287 4.00000)
|
|
4.63208 4.45728 7.58964 -0.00000 2.66952 0.00001 ( 0.21287 4.00000)
|
|
3.08805 0.00011 0.00627 -0.00001 2.68071 -0.00010 ( 0.21281 4.00000)
|
|
3.08805 10.69723 5.06117 0.00000 2.68075 0.00020 ( 0.21281 4.00000)
|
|
3.08805 3.56570 2.53474 0.00003 2.66956 -0.00001 ( 0.21287 4.00000)
|
|
3.08805 1.78295 7.58964 -0.00000 2.66949 0.00001 ( 0.21287 4.00000)
|
|
4.63208 2.67440 0.00627 -0.00000 2.68070 -0.00025 ( 0.21281 4.00000)
|
|
4.63208 2.67425 5.06117 0.00000 2.68067 0.00015 ( 0.21281 4.00000)
|
|
4.63208 6.24002 2.53474 0.00001 2.66947 -0.00007 ( 0.21287 4.00000)
|
|
4.63208 9.80593 7.58964 0.00003 2.66955 -0.00000 ( 0.21287 4.00000)
|
|
3.08805 5.34872 0.00627 0.00003 2.68071 -0.00019 ( 0.21281 4.00000)
|
|
3.08805 5.34858 5.06117 0.00004 2.68073 0.00013 ( 0.21281 4.00000)
|
|
3.08805 8.91435 2.53474 -0.00001 2.66955 -0.00002 ( 0.21287 4.00000)
|
|
3.08805 7.13160 7.58964 0.00001 2.66952 0.00003 ( 0.21287 4.00000)
|
|
4.63208 8.02305 0.00627 -0.00004 2.68074 -0.00024 ( 0.21281 4.00000)
|
|
4.63208 8.02290 5.06117 0.00000 2.68072 0.00021 ( 0.21281 4.00000)
|
|
7.72012 0.89138 2.53474 -0.00002 2.66943 0.00001 ( 0.21287 4.00000)
|
|
7.72012 4.45728 7.58964 -0.00004 2.66952 0.00002 ( 0.21287 4.00000)
|
|
6.17610 0.00011 0.00627 -0.00001 2.68072 -0.00018 ( 0.21281 4.00000)
|
|
6.17610 10.69723 5.06117 -0.00004 2.68070 0.00016 ( 0.21281 4.00000)
|
|
6.17610 3.56570 2.53474 -0.00001 2.66953 0.00006 ( 0.21287 4.00000)
|
|
6.17610 1.78295 7.58964 0.00003 2.66952 0.00001 ( 0.21287 4.00000)
|
|
7.72012 2.67440 0.00627 -0.00001 2.68069 -0.00026 ( 0.21281 4.00000)
|
|
7.72012 2.67425 5.06117 -0.00006 2.68071 0.00017 ( 0.21281 4.00000)
|
|
7.72012 6.24002 2.53474 0.00000 2.66951 -0.00001 ( 0.21287 4.00000)
|
|
7.72012 9.80593 7.58964 0.00001 2.66958 0.00002 ( 0.21287 4.00000)
|
|
6.17610 5.34872 0.00627 0.00001 2.68070 -0.00019 ( 0.21281 4.00000)
|
|
6.17610 5.34858 5.06117 0.00002 2.68071 0.00019 ( 0.21281 4.00000)
|
|
6.17610 8.91435 2.53474 0.00004 2.66955 0.00001 ( 0.21287 4.00000)
|
|
6.17610 7.13160 7.58964 0.00001 2.66949 -0.00002 ( 0.21287 4.00000)
|
|
7.72012 8.02305 0.00627 0.00005 2.68074 -0.00022 ( 0.21281 4.00000)
|
|
7.72012 8.02290 5.06117 -0.00001 2.68074 0.00016 ( 0.21281 4.00000)
|
|
10.80818 0.89138 2.53474 -0.00006 2.66948 0.00001 ( 0.21287 4.00000)
|
|
10.80818 4.45728 7.58964 -0.00000 2.66956 0.00000 ( 0.21287 4.00000)
|
|
9.26415 0.00011 0.00627 -0.00004 2.68065 -0.00009 ( 0.21281 4.00000)
|
|
9.26415 10.69723 5.06117 -0.00004 2.68073 0.00017 ( 0.21281 4.00000)
|
|
9.26415 3.56570 2.53474 0.00003 2.66955 -0.00003 ( 0.21287 4.00000)
|
|
9.26415 1.78295 7.58964 -0.00005 2.66948 0.00001 ( 0.21287 4.00000)
|
|
10.80818 2.67440 0.00627 -0.00002 2.68071 -0.00023 ( 0.21281 4.00000)
|
|
10.80818 2.67425 5.06117 -0.00001 2.68071 0.00016 ( 0.21281 4.00000)
|
|
10.80818 6.24002 2.53474 0.00001 2.66948 -0.00006 ( 0.21287 4.00000)
|
|
10.80818 9.80593 7.58964 -0.00005 2.66952 0.00002 ( 0.21287 4.00000)
|
|
9.26415 5.34872 0.00627 -0.00001 2.68073 -0.00021 ( 0.21281 4.00000)
|
|
9.26415 5.34858 5.06117 -0.00000 2.68076 0.00018 ( 0.21281 4.00000)
|
|
9.26415 8.91435 2.53474 -0.00007 2.66954 -0.00002 ( 0.21287 4.00000)
|
|
9.26415 7.13160 7.58964 -0.00001 2.66952 0.00006 ( 0.21287 4.00000)
|
|
10.80818 8.02305 0.00627 -0.00003 2.68073 -0.00021 ( 0.21281 4.00000)
|
|
10.80818 8.02290 5.06117 0.00000 2.68075 0.00023 ( 0.21281 4.00000)
|
|
1.54402 0.89164 4.40750 0.00003 -2.69650 -0.00007 ( -0.08976 4.00000)
|
|
1.54402 4.45701 9.46240 -0.00011 -2.69647 0.00019 ( -0.08976 4.00000)
|
|
0.00000 0.00011 1.87599 -0.00004 -2.64944 -0.00014 ( -0.08956 4.00000)
|
|
0.00000 10.69716 6.93089 -0.00007 -2.64941 0.00007 ( -0.08956 4.00000)
|
|
0.00000 3.56597 4.40750 0.00010 -2.69651 -0.00001 ( -0.08976 4.00000)
|
|
0.00000 1.78268 9.46240 0.00003 -2.69658 0.00001 ( -0.08976 4.00000)
|
|
1.54402 2.67446 1.87599 -0.00017 -2.64933 -0.00001 ( -0.08956 4.00000)
|
|
1.54402 2.67419 6.93089 0.00001 -2.64951 0.00014 ( -0.08956 4.00000)
|
|
1.54402 6.24029 4.40750 -0.00005 -2.69655 0.00005 ( -0.08976 4.00000)
|
|
1.54402 9.80566 9.46240 0.00006 -2.69647 0.00009 ( -0.08976 4.00000)
|
|
0.00000 5.34879 1.87599 -0.00009 -2.64939 -0.00004 ( -0.08956 4.00000)
|
|
0.00000 5.34851 6.93089 -0.00002 -2.64946 0.00013 ( -0.08956 4.00000)
|
|
0.00000 8.91462 4.40750 -0.00001 -2.69652 -0.00007 ( -0.08976 4.00000)
|
|
0.00000 7.13133 9.46240 -0.00005 -2.69659 0.00016 ( -0.08976 4.00000)
|
|
1.54402 8.02311 1.87599 0.00003 -2.64949 -0.00018 ( -0.08956 4.00000)
|
|
1.54402 8.02284 6.93089 -0.00004 -2.64941 0.00013 ( -0.08956 4.00000)
|
|
4.63208 0.89164 4.40750 0.00004 -2.69654 0.00000 ( -0.08976 4.00000)
|
|
4.63208 4.45701 9.46240 -0.00015 -2.69644 -0.00002 ( -0.08976 4.00000)
|
|
3.08805 0.00011 1.87599 -0.00014 -2.64934 -0.00009 ( -0.08956 4.00000)
|
|
3.08805 10.69716 6.93089 -0.00005 -2.64947 0.00008 ( -0.08956 4.00000)
|
|
3.08805 3.56597 4.40750 0.00003 -2.69649 -0.00000 ( -0.08976 4.00000)
|
|
3.08805 1.78268 9.46240 0.00006 -2.69651 0.00008 ( -0.08976 4.00000)
|
|
4.63208 2.67446 1.87599 -0.00001 -2.64941 -0.00010 ( -0.08956 4.00000)
|
|
4.63208 2.67419 6.93089 0.00005 -2.64949 0.00012 ( -0.08956 4.00000)
|
|
4.63208 6.24029 4.40750 0.00002 -2.69666 -0.00004 ( -0.08976 4.00000)
|
|
4.63208 9.80566 9.46240 -0.00001 -2.69652 0.00004 ( -0.08976 4.00000)
|
|
3.08805 5.34879 1.87599 0.00010 -2.64947 -0.00005 ( -0.08956 4.00000)
|
|
3.08805 5.34851 6.93089 -0.00002 -2.64945 0.00007 ( -0.08956 4.00000)
|
|
3.08805 8.91462 4.40750 0.00006 -2.69656 0.00003 ( -0.08976 4.00000)
|
|
3.08805 7.13133 9.46240 -0.00002 -2.69656 0.00001 ( -0.08976 4.00000)
|
|
4.63208 8.02311 1.87599 -0.00013 -2.64938 -0.00011 ( -0.08956 4.00000)
|
|
4.63208 8.02284 6.93089 -0.00002 -2.64949 0.00005 ( -0.08956 4.00000)
|
|
7.72012 0.89164 4.40750 0.00000 -2.69660 -0.00002 ( -0.08976 4.00000)
|
|
7.72012 4.45701 9.46240 -0.00012 -2.69639 0.00013 ( -0.08976 4.00000)
|
|
6.17610 0.00011 1.87599 -0.00006 -2.64947 0.00001 ( -0.08956 4.00000)
|
|
6.17610 10.69716 6.93089 0.00002 -2.64948 0.00010 ( -0.08956 4.00000)
|
|
6.17610 3.56597 4.40750 0.00010 -2.69656 -0.00011 ( -0.08976 4.00000)
|
|
6.17610 1.78268 9.46240 -0.00002 -2.69656 0.00003 ( -0.08976 4.00000)
|
|
7.72012 2.67446 1.87599 -0.00014 -2.64933 -0.00002 ( -0.08956 4.00000)
|
|
7.72012 2.67419 6.93089 0.00004 -2.64958 0.00019 ( -0.08956 4.00000)
|
|
7.72012 6.24029 4.40750 -0.00003 -2.69658 -0.00002 ( -0.08976 4.00000)
|
|
7.72012 9.80566 9.46240 0.00007 -2.69646 0.00009 ( -0.08976 4.00000)
|
|
6.17610 5.34879 1.87599 -0.00006 -2.64933 -0.00002 ( -0.08956 4.00000)
|
|
6.17610 5.34851 6.93089 0.00005 -2.64953 0.00013 ( -0.08956 4.00000)
|
|
6.17610 8.91462 4.40750 0.00001 -2.69654 -0.00002 ( -0.08976 4.00000)
|
|
6.17610 7.13133 9.46240 -0.00011 -2.69656 0.00007 ( -0.08976 4.00000)
|
|
7.72012 8.02311 1.87599 0.00008 -2.64945 -0.00014 ( -0.08956 4.00000)
|
|
7.72012 8.02284 6.93089 -0.00001 -2.64942 0.00016 ( -0.08956 4.00000)
|
|
10.80818 0.89164 4.40750 -0.00010 -2.69656 -0.00010 ( -0.08976 4.00000)
|
|
10.80818 4.45701 9.46240 -0.00000 -2.69645 0.00008 ( -0.08976 4.00000)
|
|
9.26415 0.00011 1.87599 -0.00014 -2.64941 -0.00017 ( -0.08956 4.00000)
|
|
9.26415 10.69716 6.93089 -0.00003 -2.64945 0.00013 ( -0.08956 4.00000)
|
|
9.26415 3.56597 4.40750 0.00002 -2.69650 -0.00004 ( -0.08976 4.00000)
|
|
9.26415 1.78268 9.46240 -0.00002 -2.69653 0.00007 ( -0.08976 4.00000)
|
|
10.80818 2.67446 1.87599 -0.00007 -2.64944 -0.00011 ( -0.08956 4.00000)
|
|
10.80818 2.67419 6.93089 -0.00001 -2.64945 0.00018 ( -0.08956 4.00000)
|
|
10.80818 6.24029 4.40750 0.00008 -2.69661 -0.00003 ( -0.08976 4.00000)
|
|
10.80818 9.80566 9.46240 -0.00007 -2.69654 0.00003 ( -0.08976 4.00000)
|
|
9.26415 5.34879 1.87599 0.00004 -2.64942 -0.00002 ( -0.08956 4.00000)
|
|
9.26415 5.34851 6.93089 0.00002 -2.64943 0.00010 ( -0.08956 4.00000)
|
|
9.26415 8.91462 4.40750 -0.00003 -2.69656 0.00002 ( -0.08976 4.00000)
|
|
9.26415 7.13133 9.46240 0.00005 -2.69652 0.00004 ( -0.08976 4.00000)
|
|
10.80818 8.02311 1.87599 -0.00008 -2.64935 -0.00019 ( -0.08956 4.00000)
|
|
10.80818 8.02284 6.93089 0.00002 -2.64939 0.00004 ( -0.08956 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00143 0.13658 0.00086
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6501: real time 4.6635
|
|
HAMIL1: cpu time 25.2175: real time 25.2320
|
|
LRDIAG: cpu time 7.6133: real time 7.6193
|
|
LRDIIS: cpu time 79.9070: real time 79.9490
|
|
LRDIAG: cpu time 9.3040: real time 9.3101
|
|
--------------------------------------------
|
|
LOOP: cpu time 126.6922: real time 126.7742
|
|
|
|
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 = -23.24522457
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.24522457 eV
|
|
|
|
energy without entropy = -23.24522457
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6254: real time 4.6323
|
|
HAMIL1: cpu time 26.2043: real time 26.2216
|
|
LRDIAG: cpu time 7.7816: real time 7.7880
|
|
LRDIIS: cpu time 68.9363: real time 68.9660
|
|
LRDIAG: cpu time 8.7724: real time 8.7768
|
|
MIXING: cpu time 0.0552: real time 0.0554
|
|
--------------------------------------------
|
|
LOOP: cpu time 121.8797: real time 121.9466
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69897E+00 rms(broyden)= 0.69860E+00
|
|
rms(prec ) = 0.82183E+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 = -23.95363804
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.95363804 eV
|
|
|
|
energy without entropy = -23.95363804
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0135: real time 5.0191
|
|
HAMIL1: cpu time 26.2009: real time 26.2110
|
|
LRDIAG: cpu time 7.4400: real time 7.4451
|
|
LRDIIS: cpu time 69.0686: real time 69.0936
|
|
LRDIAG: cpu time 6.9466: real time 6.9475
|
|
MIXING: cpu time 0.0435: real time 0.0436
|
|
--------------------------------------------
|
|
LOOP: cpu time 120.3822: real time 120.4298
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41279E+00 rms(broyden)= 0.41277E+00
|
|
rms(prec ) = 0.47910E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3533
|
|
2.3533
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43665722
|
|
-V(xc)+E(xc) XCENC = 0.25260909
|
|
PAW double counting = 2.02755881 -2.02528159
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.13136320
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.31313410 eV
|
|
|
|
energy without entropy = -23.31313410
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3563: real time 5.3619
|
|
HAMIL1: cpu time 25.8745: real time 25.8874
|
|
LRDIAG: cpu time 7.6887: real time 7.6927
|
|
LRDIIS: cpu time 70.8831: real time 70.9145
|
|
LRDIAG: cpu time 7.4363: real time 7.4472
|
|
MIXING: cpu time 0.0712: real time 0.0713
|
|
--------------------------------------------
|
|
LOOP: cpu time 123.1563: real time 123.2232
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64475E-01 rms(broyden)= 0.64471E-01
|
|
rms(prec ) = 0.73316E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1343
|
|
1.8684 2.4003
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.30684089
|
|
-V(xc)+E(xc) XCENC = 1.40864788
|
|
PAW double counting = 10.97284089 -10.95888821
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.34111938
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.22535972 eV
|
|
|
|
energy without entropy = -23.22535972
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0164: real time 5.0231
|
|
HAMIL1: cpu time 26.3172: real time 26.3377
|
|
LRDIAG: cpu time 7.2838: real time 7.2880
|
|
LRDIIS: cpu time 70.1380: real time 70.1870
|
|
LRDIAG: cpu time 7.1660: real time 7.1687
|
|
MIXING: cpu time 0.0504: real time 0.0506
|
|
--------------------------------------------
|
|
LOOP: cpu time 122.6117: real time 122.6962
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12061E-01 rms(broyden)= 0.12059E-01
|
|
rms(prec ) = 0.13467E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0057
|
|
1.4703 2.4368 2.1100
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.39562551
|
|
-V(xc)+E(xc) XCENC = 1.53940075
|
|
PAW double counting = 11.11640052 -11.10030839
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.41812492
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.25825755 eV
|
|
|
|
energy without entropy = -23.25825755
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7658: real time 3.7710
|
|
HAMIL1: cpu time 25.8509: real time 25.8692
|
|
LRDIAG: cpu time 7.1405: real time 7.1457
|
|
LRDIIS: cpu time 71.4553: real time 71.4990
|
|
LRDIAG: cpu time 6.5539: real time 6.5565
|
|
MIXING: cpu time 0.0596: real time 0.0598
|
|
--------------------------------------------
|
|
LOOP: cpu time 121.2507: real time 121.3280
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37194E-02 rms(broyden)= 0.37185E-02
|
|
rms(prec ) = 0.40556E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7843
|
|
2.3591 2.3591 1.5234 0.8956
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40690636
|
|
-V(xc)+E(xc) XCENC = 1.55825253
|
|
PAW double counting = 10.83342870 -10.81726239
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.43272752
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.26521504 eV
|
|
|
|
energy without entropy = -23.26521504
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6412: real time 4.6487
|
|
HAMIL1: cpu time 25.7798: real time 25.7953
|
|
LRDIAG: cpu time 8.1852: real time 8.1902
|
|
LRDIIS: cpu time 73.2138: real time 73.2621
|
|
LRDIAG: cpu time 7.0200: real time 7.0218
|
|
MIXING: cpu time 0.0427: real time 0.0428
|
|
--------------------------------------------
|
|
LOOP: cpu time 124.4681: real time 124.5487
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18993E-02 rms(broyden)= 0.18992E-02
|
|
rms(prec ) = 0.21215E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8909
|
|
2.7734 2.4396 1.9149 0.9674 1.3594
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40963278
|
|
-V(xc)+E(xc) XCENC = 1.56207598
|
|
PAW double counting = 10.72711811 -10.71098922
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.43549992
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.26692785 eV
|
|
|
|
energy without entropy = -23.26692785
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8142: real time 3.8212
|
|
HAMIL1: cpu time 25.8719: real time 25.8939
|
|
LRDIAG: cpu time 6.4608: real time 6.4640
|
|
LRDIIS: cpu time 72.8058: real time 72.8619
|
|
LRDIAG: cpu time 6.3391: real time 6.3407
|
|
MIXING: cpu time 0.0946: real time 0.0947
|
|
--------------------------------------------
|
|
LOOP: cpu time 121.1073: real time 121.2019
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15473E-03 rms(broyden)= 0.15450E-03
|
|
rms(prec ) = 0.17672E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7576
|
|
2.8430 2.4322 1.9540 1.3697 0.9736 0.9736
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41452635
|
|
-V(xc)+E(xc) XCENC = 1.56642327
|
|
PAW double counting = 10.63471591 -10.61863498
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.43654558
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.26856773 eV
|
|
|
|
energy without entropy = -23.26856773
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1909: real time 4.1954
|
|
HAMIL1: cpu time 25.8879: real time 25.9104
|
|
LRDIAG: cpu time 6.7770: real time 6.7800
|
|
LRDIIS: cpu time 77.0415: real time 77.1052
|
|
LRDIAG: cpu time 6.6377: real time 6.6406
|
|
MIXING: cpu time 0.0478: real time 0.0478
|
|
--------------------------------------------
|
|
LOOP: cpu time 126.4738: real time 126.5737
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.92650E-04 rms(broyden)= 0.92617E-04
|
|
rms(prec ) = 0.10183E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8155
|
|
2.8870 2.4154 1.9968 1.9968 1.3397 0.9493 1.1233
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41466984
|
|
-V(xc)+E(xc) XCENC = 1.56657294
|
|
PAW double counting = 10.63151521 -10.61543465
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.43662928
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.26864562 eV
|
|
|
|
energy without entropy = -23.26864562
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0546: real time 4.0608
|
|
HAMIL1: cpu time 25.7211: real time 25.7431
|
|
LRDIAG: cpu time 7.1285: real time 7.1318
|
|
LRDIIS: cpu time 80.0086: real time 80.0429
|
|
LRDIAG: cpu time 6.8844: real time 6.8863
|
|
MIXING: cpu time 0.0623: real time 0.0624
|
|
--------------------------------------------
|
|
LOOP: cpu time 129.7931: real time 129.8643
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.31312E-04 rms(broyden)= 0.31305E-04
|
|
rms(prec ) = 0.36119E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7966
|
|
2.8523 2.5093 2.4297 1.9084 1.3280 1.3280 0.9927 1.0244
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41469918
|
|
-V(xc)+E(xc) XCENC = 1.56662440
|
|
PAW double counting = 10.63335005 -10.61726577
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.43668048
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.26867097 eV
|
|
|
|
energy without entropy = -23.26867097
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0676: real time 4.0743
|
|
HAMIL1: cpu time 25.3976: real time 25.4161
|
|
LRDIAG: cpu time 7.0976: real time 7.1015
|
|
LRDIIS: cpu time 82.6164: real time 82.6737
|
|
LRDIAG: cpu time 6.5952: real time 6.5952
|
|
MIXING: cpu time 0.0503: real time 0.0502
|
|
--------------------------------------------
|
|
LOOP: cpu time 131.5908: real time 131.6772
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16307E-04 rms(broyden)= 0.16302E-04
|
|
rms(prec ) = 0.20216E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7166
|
|
2.9058 2.6949 2.4305 1.9451 1.3477 1.1666 1.1666 0.9683 0.8239
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41468562
|
|
-V(xc)+E(xc) XCENC = 1.56661158
|
|
PAW double counting = 10.63404776 -10.61796313
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.43668198
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.26867138 eV
|
|
|
|
energy without entropy = -23.26867138
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0978: real time 4.1029
|
|
HAMIL1: cpu time 25.6791: real time 25.6875
|
|
LRDIAG: cpu time 6.9929: real time 6.9951
|
|
LRDIIS: cpu time 86.0274: real time 86.0568
|
|
LRDIAG: cpu time 6.8722: real time 6.8736
|
|
MIXING: cpu time 0.0545: real time 0.0546
|
|
--------------------------------------------
|
|
LOOP: cpu time 135.6053: real time 135.6542
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.39061E-05 rms(broyden)= 0.39028E-05
|
|
rms(prec ) = 0.43750E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7106
|
|
2.9372 2.6799 2.4365 1.9138 1.8841 1.3244 1.1143 0.9813 0.9693 0.8647
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41468296
|
|
-V(xc)+E(xc) XCENC = 1.56661457
|
|
PAW double counting = 10.63424613 -10.61816123
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.43669037
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.26867387 eV
|
|
|
|
energy without entropy = -23.26867387
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1705: real time 4.1785
|
|
HAMIL1: cpu time 25.4888: real time 25.5031
|
|
LRDIAG: cpu time 6.9600: real time 6.9654
|
|
LRDIIS: cpu time 90.7238: real time 90.7813
|
|
LRDIAG: cpu time 6.6534: real time 6.6561
|
|
MIXING: cpu time 0.0757: real time 0.0760
|
|
--------------------------------------------
|
|
LOOP: cpu time 139.7229: real time 139.8143
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20648E-05 rms(broyden)= 0.20645E-05
|
|
rms(prec ) = 0.25327E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6998
|
|
2.9828 2.7582 2.4559 2.2729 1.9348 1.2844 1.2844 1.0210 1.0210 0.9524
|
|
0.7308
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41468504
|
|
-V(xc)+E(xc) XCENC = 1.56661593
|
|
PAW double counting = 10.63434245 -10.61825762
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.43669007
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.26867434 eV
|
|
|
|
energy without entropy = -23.26867434
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1120: real time 4.1199
|
|
HAMIL1: cpu time 25.6344: real time 25.6544
|
|
LRDIAG: cpu time 7.0167: real time 7.0216
|
|
LRDIIS: cpu time 93.8625: real time 93.9348
|
|
LRDIAG: cpu time 6.7518: real time 6.7595
|
|
MIXING: cpu time 0.0645: real time 0.0647
|
|
--------------------------------------------
|
|
LOOP: cpu time 143.0497: real time 143.1654
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.60618E-06 rms(broyden)= 0.60520E-06
|
|
rms(prec ) = 0.70364E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6360
|
|
3.0345 2.7714 2.4275 2.3190 1.9305 1.3040 1.3040 1.0236 1.0236 0.9134
|
|
0.8933 0.6872
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41468489
|
|
-V(xc)+E(xc) XCENC = 1.56661592
|
|
PAW double counting = 10.63437377 -10.61828897
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.43669037
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.26867454 eV
|
|
|
|
energy without entropy = -23.26867454
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.141
|
|
dielectric tensor component 3 : -0.000 -0.000 7.250
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0350: real time 0.0350
|
|
FORNL : cpu time 34.3692: real time 34.3751
|
|
STRESS: cpu time 69.7714: real time 69.8478
|
|
FORCOR: cpu time 0.1390: real time 0.1391
|
|
OFIELD: cpu time 0.0096: real time 0.0096
|
|
FORLOC: cpu time 0.0340: real time 0.0340
|
|
FORNL : cpu time 35.5377: real time 35.5464
|
|
STRESS: cpu time 69.6361: real time 69.6933
|
|
FORCOR: cpu time 0.1344: real time 0.1345
|
|
OFIELD: cpu time 0.0030: real time 0.0030
|
|
FORNLD: cpu time 828.5991: real time 829.9558
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
42.22764 -0.00014 -0.00022 ( 2.01542 -0.00000 -0.00001)
|
|
-0.00014 42.23557 -0.00192 ( -0.00000 2.01559 0.00001)
|
|
-0.00024 -0.00187-82.89334 ( -0.00001 0.00001 -3.77975)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.50646 -0.00000 -0.00000
|
|
-0.00000 0.50656 -0.00002
|
|
-0.00000 -0.00002 -0.99419
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89138 2.53474 0.00002 0.00008 2.63835 ( 0.21287 4.00000)
|
|
1.54402 4.45728 7.58964 0.00000 -0.00004 2.63850 ( 0.21287 4.00000)
|
|
0.00000 0.00011 0.00627 0.00006 0.00012 2.89030 ( 0.21281 4.00000)
|
|
0.00000 10.69723 5.06117 0.00000 -0.00010 2.89038 ( 0.21281 4.00000)
|
|
0.00000 3.56570 2.53474 -0.00004 0.00014 2.63838 ( 0.21287 4.00000)
|
|
0.00000 1.78295 7.58964 -0.00001 -0.00013 2.63846 ( 0.21287 4.00000)
|
|
1.54402 2.67440 0.00627 -0.00004 0.00012 2.89037 ( 0.21281 4.00000)
|
|
1.54402 2.67425 5.06117 0.00000 -0.00008 2.89030 ( 0.21281 4.00000)
|
|
1.54402 6.24002 2.53474 -0.00000 -0.00000 2.63833 ( 0.21287 4.00000)
|
|
1.54402 9.80593 7.58964 0.00001 0.00000 2.63841 ( 0.21287 4.00000)
|
|
0.00000 5.34872 0.00627 -0.00003 0.00002 2.89040 ( 0.21281 4.00000)
|
|
0.00000 5.34858 5.06117 -0.00010 -0.00016 2.89032 ( 0.21281 4.00000)
|
|
0.00000 8.91435 2.53474 0.00008 0.00003 2.63836 ( 0.21287 4.00000)
|
|
0.00000 7.13160 7.58964 0.00002 -0.00010 2.63842 ( 0.21287 4.00000)
|
|
1.54402 8.02305 0.00627 0.00010 0.00018 2.89039 ( 0.21281 4.00000)
|
|
1.54402 8.02290 5.06117 0.00001 -0.00002 2.89028 ( 0.21281 4.00000)
|
|
4.63208 0.89138 2.53474 0.00001 0.00005 2.63844 ( 0.21287 4.00000)
|
|
4.63208 4.45728 7.58964 0.00011 0.00003 2.63849 ( 0.21287 4.00000)
|
|
3.08805 0.00011 0.00627 -0.00008 -0.00005 2.89038 ( 0.21281 4.00000)
|
|
3.08805 10.69723 5.06117 0.00005 -0.00010 2.89034 ( 0.21281 4.00000)
|
|
3.08805 3.56570 2.53474 -0.00002 0.00006 2.63833 ( 0.21287 4.00000)
|
|
3.08805 1.78295 7.58964 0.00000 -0.00017 2.63837 ( 0.21287 4.00000)
|
|
4.63208 2.67440 0.00627 0.00008 0.00022 2.89035 ( 0.21281 4.00000)
|
|
4.63208 2.67425 5.06117 0.00000 -0.00010 2.89028 ( 0.21281 4.00000)
|
|
4.63208 6.24002 2.53474 -0.00004 0.00004 2.63845 ( 0.21287 4.00000)
|
|
4.63208 9.80593 7.58964 -0.00003 -0.00006 2.63832 ( 0.21287 4.00000)
|
|
3.08805 5.34872 0.00627 0.00004 0.00005 2.89033 ( 0.21281 4.00000)
|
|
3.08805 5.34858 5.06117 0.00004 -0.00009 2.89027 ( 0.21281 4.00000)
|
|
3.08805 8.91435 2.53474 -0.00001 0.00006 2.63846 ( 0.21287 4.00000)
|
|
3.08805 7.13160 7.58964 -0.00005 -0.00009 2.63838 ( 0.21287 4.00000)
|
|
4.63208 8.02305 0.00627 -0.00004 0.00005 2.89037 ( 0.21281 4.00000)
|
|
4.63208 8.02290 5.06117 -0.00002 -0.00005 2.89023 ( 0.21281 4.00000)
|
|
7.72012 0.89138 2.53474 -0.00000 0.00008 2.63837 ( 0.21287 4.00000)
|
|
7.72012 4.45728 7.58964 -0.00002 -0.00003 2.63846 ( 0.21287 4.00000)
|
|
6.17610 0.00011 0.00627 0.00003 0.00011 2.89027 ( 0.21281 4.00000)
|
|
6.17610 10.69723 5.06117 -0.00004 -0.00010 2.89035 ( 0.21281 4.00000)
|
|
6.17610 3.56570 2.53474 -0.00001 0.00015 2.63842 ( 0.21287 4.00000)
|
|
6.17610 1.78295 7.58964 0.00003 -0.00014 2.63842 ( 0.21287 4.00000)
|
|
7.72012 2.67440 0.00627 0.00005 0.00018 2.89041 ( 0.21281 4.00000)
|
|
7.72012 2.67425 5.06117 0.00004 -0.00008 2.89029 ( 0.21281 4.00000)
|
|
7.72012 6.24002 2.53474 -0.00003 0.00007 2.63832 ( 0.21287 4.00000)
|
|
7.72012 9.80593 7.58964 0.00002 0.00001 2.63837 ( 0.21287 4.00000)
|
|
6.17610 5.34872 0.00627 0.00000 0.00002 2.89039 ( 0.21281 4.00000)
|
|
6.17610 5.34858 5.06117 0.00002 -0.00017 2.89027 ( 0.21281 4.00000)
|
|
6.17610 8.91435 2.53474 0.00008 0.00007 2.63838 ( 0.21287 4.00000)
|
|
6.17610 7.13160 7.58964 -0.00005 -0.00012 2.63833 ( 0.21287 4.00000)
|
|
7.72012 8.02305 0.00627 -0.00005 0.00012 2.89029 ( 0.21281 4.00000)
|
|
7.72012 8.02290 5.06117 -0.00008 -0.00004 2.89029 ( 0.21281 4.00000)
|
|
10.80818 0.89138 2.53474 0.00003 0.00002 2.63834 ( 0.21287 4.00000)
|
|
10.80818 4.45728 7.58964 0.00009 -0.00001 2.63846 ( 0.21287 4.00000)
|
|
9.26415 0.00011 0.00627 -0.00002 0.00005 2.89038 ( 0.21281 4.00000)
|
|
9.26415 10.69723 5.06117 0.00001 -0.00013 2.89033 ( 0.21281 4.00000)
|
|
9.26415 3.56570 2.53474 0.00000 0.00008 2.63834 ( 0.21287 4.00000)
|
|
9.26415 1.78295 7.58964 -0.00004 -0.00014 2.63845 ( 0.21287 4.00000)
|
|
10.80818 2.67440 0.00627 0.00007 0.00018 2.89032 ( 0.21281 4.00000)
|
|
10.80818 2.67425 5.06117 0.00004 -0.00005 2.89032 ( 0.21281 4.00000)
|
|
10.80818 6.24002 2.53474 0.00004 0.00000 2.63840 ( 0.21287 4.00000)
|
|
10.80818 9.80593 7.58964 -0.00006 -0.00003 2.63841 ( 0.21287 4.00000)
|
|
9.26415 5.34872 0.00627 0.00000 0.00003 2.89032 ( 0.21281 4.00000)
|
|
9.26415 5.34858 5.06117 0.00007 -0.00012 2.89036 ( 0.21281 4.00000)
|
|
9.26415 8.91435 2.53474 0.00007 0.00008 2.63845 ( 0.21287 4.00000)
|
|
9.26415 7.13160 7.58964 -0.00001 -0.00012 2.63842 ( 0.21287 4.00000)
|
|
10.80818 8.02305 0.00627 -0.00000 0.00009 2.89033 ( 0.21281 4.00000)
|
|
10.80818 8.02290 5.06117 -0.00016 -0.00013 2.89020 ( 0.21281 4.00000)
|
|
1.54402 0.89164 4.40750 -0.00002 -0.00010 -2.73418 ( -0.08976 4.00000)
|
|
1.54402 4.45701 9.46240 0.00002 0.00015 -2.73394 ( -0.08976 4.00000)
|
|
0.00000 0.00011 1.87599 0.00006 -0.00000 -2.79161 ( -0.08956 4.00000)
|
|
0.00000 10.69716 6.93089 0.00012 0.00012 -2.79152 ( -0.08956 4.00000)
|
|
0.00000 3.56597 4.40750 -0.00009 -0.00005 -2.73410 ( -0.08976 4.00000)
|
|
0.00000 1.78268 9.46240 -0.00004 -0.00000 -2.73398 ( -0.08976 4.00000)
|
|
1.54402 2.67446 1.87599 0.00009 -0.00005 -2.79149 ( -0.08956 4.00000)
|
|
1.54402 2.67419 6.93089 0.00003 0.00004 -2.79150 ( -0.08956 4.00000)
|
|
1.54402 6.24029 4.40750 0.00019 0.00004 -2.73415 ( -0.08976 4.00000)
|
|
1.54402 9.80566 9.46240 0.00019 0.00007 -2.73384 ( -0.08976 4.00000)
|
|
0.00000 5.34879 1.87599 0.00009 -0.00009 -2.79162 ( -0.08956 4.00000)
|
|
0.00000 5.34851 6.93089 -0.00001 -0.00004 -2.79148 ( -0.08956 4.00000)
|
|
0.00000 8.91462 4.40750 0.00023 -0.00015 -2.73409 ( -0.08976 4.00000)
|
|
0.00000 7.13133 9.46240 -0.00006 0.00021 -2.73393 ( -0.08976 4.00000)
|
|
1.54402 8.02311 1.87599 0.00009 -0.00000 -2.79158 ( -0.08956 4.00000)
|
|
1.54402 8.02284 6.93089 0.00002 0.00014 -2.79159 ( -0.08956 4.00000)
|
|
4.63208 0.89164 4.40750 -0.00010 -0.00011 -2.73407 ( -0.08976 4.00000)
|
|
4.63208 4.45701 9.46240 0.00012 0.00012 -2.73396 ( -0.08976 4.00000)
|
|
3.08805 0.00011 1.87599 0.00007 -0.00006 -2.79164 ( -0.08956 4.00000)
|
|
3.08805 10.69716 6.93089 -0.00005 0.00017 -2.79152 ( -0.08956 4.00000)
|
|
3.08805 3.56597 4.40750 -0.00000 -0.00002 -2.73401 ( -0.08976 4.00000)
|
|
3.08805 1.78268 9.46240 0.00001 0.00019 -2.73404 ( -0.08976 4.00000)
|
|
4.63208 2.67446 1.87599 0.00003 0.00002 -2.79135 ( -0.08956 4.00000)
|
|
4.63208 2.67419 6.93089 -0.00000 0.00010 -2.79164 ( -0.08956 4.00000)
|
|
4.63208 6.24029 4.40750 0.00001 -0.00008 -2.73412 ( -0.08976 4.00000)
|
|
4.63208 9.80566 9.46240 0.00013 0.00011 -2.73393 ( -0.08976 4.00000)
|
|
3.08805 5.34879 1.87599 0.00009 -0.00010 -2.79171 ( -0.08956 4.00000)
|
|
3.08805 5.34851 6.93089 0.00004 0.00021 -2.79147 ( -0.08956 4.00000)
|
|
3.08805 8.91462 4.40750 -0.00001 -0.00016 -2.73405 ( -0.08976 4.00000)
|
|
3.08805 7.13133 9.46240 -0.00004 0.00020 -2.73398 ( -0.08976 4.00000)
|
|
4.63208 8.02311 1.87599 -0.00013 -0.00008 -2.79162 ( -0.08956 4.00000)
|
|
4.63208 8.02284 6.93089 0.00002 0.00013 -2.79165 ( -0.08956 4.00000)
|
|
7.72012 0.89164 4.40750 0.00017 -0.00003 -2.73405 ( -0.08976 4.00000)
|
|
7.72012 4.45701 9.46240 -0.00002 0.00012 -2.73401 ( -0.08976 4.00000)
|
|
6.17610 0.00011 1.87599 0.00003 0.00005 -2.79149 ( -0.08956 4.00000)
|
|
6.17610 10.69716 6.93089 -0.00000 0.00016 -2.79156 ( -0.08956 4.00000)
|
|
6.17610 3.56597 4.40750 0.00008 0.00007 -2.73396 ( -0.08976 4.00000)
|
|
6.17610 1.78268 9.46240 -0.00002 0.00002 -2.73402 ( -0.08976 4.00000)
|
|
7.72012 2.67446 1.87599 0.00012 -0.00001 -2.79159 ( -0.08956 4.00000)
|
|
7.72012 2.67419 6.93089 0.00011 0.00000 -2.79151 ( -0.08956 4.00000)
|
|
7.72012 6.24029 4.40750 -0.00010 0.00004 -2.73413 ( -0.08976 4.00000)
|
|
7.72012 9.80566 9.46240 0.00020 0.00011 -2.73384 ( -0.08976 4.00000)
|
|
6.17610 5.34879 1.87599 0.00004 -0.00013 -2.79167 ( -0.08956 4.00000)
|
|
6.17610 5.34851 6.93089 0.00001 0.00003 -2.79144 ( -0.08956 4.00000)
|
|
6.17610 8.91462 4.40750 0.00007 -0.00005 -2.73418 ( -0.08976 4.00000)
|
|
6.17610 7.13133 9.46240 0.00005 0.00022 -2.73411 ( -0.08976 4.00000)
|
|
7.72012 8.02311 1.87599 -0.00017 -0.00008 -2.79155 ( -0.08956 4.00000)
|
|
7.72012 8.02284 6.93089 -0.00016 0.00017 -2.79171 ( -0.08956 4.00000)
|
|
10.80818 0.89164 4.40750 -0.00010 -0.00023 -2.73408 ( -0.08976 4.00000)
|
|
10.80818 4.45701 9.46240 0.00019 0.00007 -2.73391 ( -0.08976 4.00000)
|
|
9.26415 0.00011 1.87599 0.00010 -0.00004 -2.79162 ( -0.08956 4.00000)
|
|
9.26415 10.69716 6.93089 0.00008 -0.00004 -2.79147 ( -0.08956 4.00000)
|
|
9.26415 3.56597 4.40750 -0.00008 -0.00015 -2.73399 ( -0.08976 4.00000)
|
|
9.26415 1.78268 9.46240 -0.00011 0.00012 -2.73406 ( -0.08976 4.00000)
|
|
10.80818 2.67446 1.87599 0.00008 -0.00003 -2.79144 ( -0.08956 4.00000)
|
|
10.80818 2.67419 6.93089 0.00008 0.00011 -2.79161 ( -0.08956 4.00000)
|
|
10.80818 6.24029 4.40750 0.00013 -0.00012 -2.73410 ( -0.08976 4.00000)
|
|
10.80818 9.80566 9.46240 -0.00001 0.00003 -2.73388 ( -0.08976 4.00000)
|
|
9.26415 5.34879 1.87599 0.00005 -0.00018 -2.79164 ( -0.08956 4.00000)
|
|
9.26415 5.34851 6.93089 0.00001 0.00019 -2.79154 ( -0.08956 4.00000)
|
|
9.26415 8.91462 4.40750 0.00018 -0.00013 -2.73403 ( -0.08976 4.00000)
|
|
9.26415 7.13133 9.46240 0.00001 0.00008 -2.73395 ( -0.08976 4.00000)
|
|
10.80818 8.02311 1.87599 -0.00008 -0.00003 -2.79145 ( -0.08956 4.00000)
|
|
10.80818 8.02284 6.93089 -0.00009 -0.00001 -2.79156 ( -0.08956 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00224 0.00110 0.10067
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.032791 0.000026 -0.000041
|
|
0.000032 7.028882 -0.000017
|
|
-0.000036 -0.000002 7.250185
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.032791 0.000026 -0.000041
|
|
0.000032 7.028882 -0.000017
|
|
-0.000036 -0.000002 7.250185
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00095 0.00113 0.00015 0.00017 0.00027 50.27047
|
|
y 0.00054 -0.00040 -0.00085 0.00054 50.27355 0.00083
|
|
z 42.22764 42.23557 -82.89334 -0.00014 -0.00187 -0.00022
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00001 0.00001 0.00000 0.00000 0.00000 0.60292
|
|
y 0.00001 -0.00000 -0.00001 0.00001 0.60296 0.00001
|
|
z 0.50646 0.50656 -0.99419 -0.00000 -0.00002 -0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.66863 -0.00008 -0.00007
|
|
2 0.00001 2.66837 -0.00001
|
|
3 0.00000 0.00007 2.63757
|
|
ion 2
|
|
1 2.66858 0.00004 0.00000
|
|
2 -0.00002 2.66845 -0.00000
|
|
3 -0.00001 -0.00005 2.63772
|
|
ion 3
|
|
1 2.67972 0.00003 -0.00004
|
|
2 -0.00001 2.67967 -0.00017
|
|
3 0.00004 0.00011 2.88951
|
|
ion 4
|
|
1 2.67971 -0.00004 -0.00003
|
|
2 -0.00001 2.67964 0.00016
|
|
3 -0.00001 -0.00011 2.88959
|
|
ion 5
|
|
1 2.66871 -0.00003 -0.00005
|
|
2 0.00003 2.66842 0.00004
|
|
3 -0.00005 0.00013 2.63759
|
|
ion 6
|
|
1 2.66866 -0.00004 0.00003
|
|
2 0.00005 2.66846 -0.00000
|
|
3 -0.00003 -0.00014 2.63767
|
|
ion 7
|
|
1 2.67979 0.00005 0.00003
|
|
2 -0.00003 2.67965 -0.00025
|
|
3 -0.00006 0.00012 2.88958
|
|
ion 8
|
|
1 2.67986 -0.00001 0.00001
|
|
2 -0.00002 2.67968 0.00016
|
|
3 -0.00001 -0.00009 2.88952
|
|
ion 9
|
|
1 2.66864 0.00007 -0.00001
|
|
2 -0.00001 2.66845 -0.00001
|
|
3 -0.00002 -0.00001 2.63754
|
|
ion 10
|
|
1 2.66865 -0.00003 -0.00001
|
|
2 0.00003 2.66850 -0.00002
|
|
3 -0.00001 -0.00001 2.63763
|
|
ion 11
|
|
1 2.67980 -0.00001 0.00006
|
|
2 0.00002 2.67962 -0.00016
|
|
3 -0.00005 0.00001 2.88962
|
|
ion 12
|
|
1 2.67987 0.00001 0.00004
|
|
2 0.00002 2.67965 0.00020
|
|
3 -0.00012 -0.00017 2.88953
|
|
ion 13
|
|
1 2.66864 0.00005 0.00003
|
|
2 0.00000 2.66849 -0.00005
|
|
3 0.00006 0.00003 2.63758
|
|
ion 14
|
|
1 2.66861 0.00005 -0.00010
|
|
2 -0.00002 2.66839 -0.00001
|
|
3 0.00001 -0.00011 2.63764
|
|
ion 15
|
|
1 2.67976 0.00005 0.00002
|
|
2 0.00002 2.67961 -0.00021
|
|
3 0.00008 0.00017 2.88960
|
|
ion 16
|
|
1 2.67972 0.00000 -0.00001
|
|
2 0.00001 2.67967 0.00015
|
|
3 -0.00000 -0.00003 2.88950
|
|
ion 17
|
|
1 2.66864 0.00000 -0.00000
|
|
2 0.00001 2.66843 0.00003
|
|
3 -0.00001 0.00004 2.63765
|
|
ion 18
|
|
1 2.66867 0.00001 -0.00004
|
|
2 0.00001 2.66846 0.00000
|
|
3 0.00009 0.00002 2.63770
|
|
ion 19
|
|
1 2.67974 0.00007 0.00001
|
|
2 0.00000 2.67964 -0.00010
|
|
3 -0.00010 -0.00006 2.88959
|
|
ion 20
|
|
1 2.67986 0.00001 0.00002
|
|
2 0.00001 2.67968 0.00019
|
|
3 0.00003 -0.00011 2.88955
|
|
ion 21
|
|
1 2.66867 0.00004 -0.00001
|
|
2 0.00004 2.66849 -0.00001
|
|
3 -0.00004 0.00005 2.63754
|
|
ion 22
|
|
1 2.66863 -0.00002 -0.00005
|
|
2 0.00001 2.66843 0.00001
|
|
3 -0.00001 -0.00018 2.63758
|
|
ion 23
|
|
1 2.67977 -0.00000 -0.00003
|
|
2 0.00001 2.67963 -0.00025
|
|
3 0.00006 0.00022 2.88957
|
|
ion 24
|
|
1 2.67970 0.00005 -0.00000
|
|
2 0.00001 2.67960 0.00014
|
|
3 -0.00002 -0.00011 2.88949
|
|
ion 25
|
|
1 2.66859 -0.00001 -0.00003
|
|
2 0.00002 2.66841 -0.00007
|
|
3 -0.00006 0.00003 2.63767
|
|
ion 26
|
|
1 2.66860 -0.00001 -0.00004
|
|
2 0.00004 2.66848 -0.00001
|
|
3 -0.00005 -0.00007 2.63754
|
|
ion 27
|
|
1 2.67977 -0.00003 -0.00001
|
|
2 0.00004 2.67964 -0.00019
|
|
3 0.00003 0.00005 2.88954
|
|
ion 28
|
|
1 2.67972 0.00001 -0.00003
|
|
2 0.00005 2.67967 0.00012
|
|
3 0.00002 -0.00009 2.88949
|
|
ion 29
|
|
1 2.66865 -0.00003 -0.00000
|
|
2 -0.00000 2.66848 -0.00003
|
|
3 -0.00003 0.00006 2.63768
|
|
ion 30
|
|
1 2.66865 0.00002 -0.00006
|
|
2 0.00002 2.66845 0.00003
|
|
3 -0.00006 -0.00010 2.63759
|
|
ion 31
|
|
1 2.67973 0.00003 0.00003
|
|
2 -0.00003 2.67967 -0.00025
|
|
3 -0.00006 0.00004 2.88959
|
|
ion 32
|
|
1 2.67986 0.00000 0.00000
|
|
2 0.00001 2.67966 0.00020
|
|
3 -0.00004 -0.00006 2.88944
|
|
ion 33
|
|
1 2.66867 0.00002 0.00002
|
|
2 -0.00001 2.66837 0.00000
|
|
3 -0.00002 0.00007 2.63758
|
|
ion 34
|
|
1 2.66854 0.00004 -0.00001
|
|
2 -0.00003 2.66845 0.00002
|
|
3 -0.00004 -0.00004 2.63768
|
|
ion 35
|
|
1 2.67970 -0.00001 -0.00007
|
|
2 -0.00000 2.67966 -0.00018
|
|
3 0.00001 0.00010 2.88948
|
|
ion 36
|
|
1 2.67972 -0.00001 -0.00000
|
|
2 -0.00003 2.67964 0.00015
|
|
3 -0.00006 -0.00011 2.88957
|
|
ion 37
|
|
1 2.66866 0.00004 0.00003
|
|
2 0.00000 2.66847 0.00005
|
|
3 -0.00003 0.00014 2.63763
|
|
ion 38
|
|
1 2.66868 0.00000 -0.00004
|
|
2 0.00004 2.66845 0.00000
|
|
3 0.00001 -0.00015 2.63764
|
|
ion 39
|
|
1 2.67980 0.00009 0.00000
|
|
2 0.00000 2.67962 -0.00027
|
|
3 0.00004 0.00017 2.88962
|
|
ion 40
|
|
1 2.67987 0.00004 0.00003
|
|
2 -0.00005 2.67964 0.00017
|
|
3 0.00002 -0.00009 2.88951
|
|
ion 41
|
|
1 2.66860 0.00007 0.00001
|
|
2 0.00001 2.66844 -0.00002
|
|
3 -0.00005 0.00006 2.63754
|
|
ion 42
|
|
1 2.66866 -0.00002 -0.00000
|
|
2 0.00002 2.66851 0.00001
|
|
3 0.00001 0.00000 2.63759
|
|
ion 43
|
|
1 2.67979 0.00001 0.00001
|
|
2 0.00002 2.67963 -0.00020
|
|
3 -0.00001 0.00001 2.88960
|
|
ion 44
|
|
1 2.67986 -0.00003 0.00002
|
|
2 0.00003 2.67965 0.00018
|
|
3 0.00000 -0.00018 2.88948
|
|
ion 45
|
|
1 2.66856 0.00002 0.00005
|
|
2 0.00005 2.66849 -0.00000
|
|
3 0.00006 0.00006 2.63759
|
|
ion 46
|
|
1 2.66857 0.00001 -0.00008
|
|
2 0.00002 2.66842 -0.00002
|
|
3 -0.00006 -0.00013 2.63754
|
|
ion 47
|
|
1 2.67976 0.00003 -0.00010
|
|
2 0.00006 2.67967 -0.00023
|
|
3 -0.00007 0.00011 2.88950
|
|
ion 48
|
|
1 2.67965 -0.00000 -0.00002
|
|
2 -0.00000 2.67968 0.00015
|
|
3 -0.00010 -0.00005 2.88950
|
|
ion 49
|
|
1 2.66866 -0.00002 -0.00000
|
|
2 -0.00005 2.66841 -0.00000
|
|
3 0.00001 0.00001 2.63755
|
|
ion 50
|
|
1 2.66870 -0.00005 0.00002
|
|
2 0.00001 2.66850 -0.00000
|
|
3 0.00007 -0.00002 2.63767
|
|
ion 51
|
|
1 2.67976 0.00009 -0.00000
|
|
2 -0.00003 2.67958 -0.00010
|
|
3 -0.00004 0.00004 2.88959
|
|
ion 52
|
|
1 2.67985 0.00007 0.00002
|
|
2 -0.00003 2.67967 0.00017
|
|
3 -0.00001 -0.00014 2.88954
|
|
ion 53
|
|
1 2.66868 0.00003 0.00000
|
|
2 0.00004 2.66848 -0.00004
|
|
3 -0.00002 0.00008 2.63755
|
|
ion 54
|
|
1 2.66858 0.00006 -0.00004
|
|
2 -0.00004 2.66841 0.00000
|
|
3 -0.00006 -0.00015 2.63766
|
|
ion 55
|
|
1 2.67980 -0.00002 -0.00005
|
|
2 -0.00001 2.67964 -0.00024
|
|
3 0.00005 0.00017 2.88954
|
|
ion 56
|
|
1 2.67968 -0.00003 0.00003
|
|
2 0.00000 2.67964 0.00016
|
|
3 0.00002 -0.00006 2.88954
|
|
ion 57
|
|
1 2.66866 -0.00001 -0.00004
|
|
2 0.00002 2.66841 -0.00007
|
|
3 0.00002 -0.00000 2.63762
|
|
ion 58
|
|
1 2.66859 0.00005 -0.00001
|
|
2 -0.00004 2.66845 0.00001
|
|
3 -0.00008 -0.00004 2.63763
|
|
ion 59
|
|
1 2.67980 -0.00007 -0.00003
|
|
2 0.00000 2.67967 -0.00022
|
|
3 -0.00001 0.00002 2.88954
|
|
ion 60
|
|
1 2.67965 -0.00006 -0.00007
|
|
2 0.00001 2.67969 0.00017
|
|
3 0.00005 -0.00012 2.88957
|
|
ion 61
|
|
1 2.66866 0.00001 -0.00000
|
|
2 -0.00006 2.66847 -0.00003
|
|
3 0.00006 0.00008 2.63766
|
|
ion 62
|
|
1 2.66867 -0.00002 -0.00003
|
|
2 -0.00000 2.66845 0.00006
|
|
3 -0.00002 -0.00013 2.63764
|
|
ion 63
|
|
1 2.67979 0.00005 0.00002
|
|
2 -0.00002 2.67966 -0.00022
|
|
3 -0.00002 0.00008 2.88954
|
|
ion 64
|
|
1 2.67986 0.00001 -0.00002
|
|
2 0.00001 2.67968 0.00022
|
|
3 -0.00017 -0.00014 2.88941
|
|
ion 65
|
|
1 -2.69767 0.00013 -0.00008
|
|
2 0.00004 -2.69757 -0.00007
|
|
3 -0.00003 -0.00011 -2.73497
|
|
ion 66
|
|
1 -2.69794 -0.00008 0.00008
|
|
2 -0.00010 -2.69754 0.00018
|
|
3 0.00000 0.00014 -2.73472
|
|
ion 67
|
|
1 -2.65068 -0.00001 0.00003
|
|
2 -0.00003 -2.65050 -0.00014
|
|
3 0.00005 -0.00001 -2.79240
|
|
ion 68
|
|
1 -2.65067 0.00013 0.00003
|
|
2 -0.00006 -2.65048 0.00007
|
|
3 0.00010 0.00011 -2.79230
|
|
ion 69
|
|
1 -2.69763 0.00011 -0.00012
|
|
2 0.00012 -2.69758 -0.00002
|
|
3 -0.00010 -0.00006 -2.73489
|
|
ion 70
|
|
1 -2.69797 -0.00007 -0.00005
|
|
2 0.00004 -2.69765 0.00001
|
|
3 -0.00005 -0.00001 -2.73476
|
|
ion 71
|
|
1 -2.65073 0.00005 -0.00009
|
|
2 -0.00016 -2.65040 -0.00002
|
|
3 0.00007 -0.00006 -2.79228
|
|
ion 72
|
|
1 -2.65056 -0.00006 -0.00007
|
|
2 0.00003 -2.65057 0.00014
|
|
3 0.00001 0.00004 -2.79229
|
|
ion 73
|
|
1 -2.69762 -0.00011 0.00003
|
|
2 -0.00004 -2.69762 0.00004
|
|
3 0.00017 0.00003 -2.73494
|
|
ion 74
|
|
1 -2.69786 -0.00010 -0.00000
|
|
2 0.00007 -2.69753 0.00008
|
|
3 0.00017 0.00006 -2.73463
|
|
ion 75
|
|
1 -2.65069 -0.00004 -0.00004
|
|
2 -0.00008 -2.65046 -0.00005
|
|
3 0.00007 -0.00010 -2.79240
|
|
ion 76
|
|
1 -2.65071 -0.00011 0.00008
|
|
2 -0.00001 -2.65053 0.00013
|
|
3 -0.00003 -0.00005 -2.79227
|
|
ion 77
|
|
1 -2.69752 -0.00016 0.00001
|
|
2 0.00001 -2.69758 -0.00008
|
|
3 0.00021 -0.00015 -2.73487
|
|
ion 78
|
|
1 -2.69779 -0.00002 0.00020
|
|
2 -0.00004 -2.69765 0.00015
|
|
3 -0.00008 0.00020 -2.73472
|
|
ion 79
|
|
1 -2.65054 -0.00001 0.00011
|
|
2 0.00004 -2.65055 -0.00019
|
|
3 0.00007 -0.00001 -2.79236
|
|
ion 80
|
|
1 -2.65063 0.00008 -0.00007
|
|
2 -0.00003 -2.65048 0.00012
|
|
3 -0.00000 0.00013 -2.79238
|
|
ion 81
|
|
1 -2.69761 -0.00013 0.00010
|
|
2 0.00005 -2.69761 -0.00001
|
|
3 -0.00012 -0.00012 -2.73486
|
|
ion 82
|
|
1 -2.69794 -0.00001 -0.00006
|
|
2 -0.00014 -2.69751 -0.00002
|
|
3 0.00010 0.00011 -2.73475
|
|
ion 83
|
|
1 -2.65078 0.00008 0.00002
|
|
2 -0.00013 -2.65040 -0.00010
|
|
3 0.00005 -0.00007 -2.79243
|
|
ion 84
|
|
1 -2.65073 0.00002 0.00000
|
|
2 -0.00004 -2.65054 0.00007
|
|
3 -0.00007 0.00016 -2.79231
|
|
ion 85
|
|
1 -2.69749 -0.00014 0.00003
|
|
2 0.00004 -2.69755 -0.00001
|
|
3 -0.00002 -0.00003 -2.73480
|
|
ion 86
|
|
1 -2.69785 -0.00002 0.00006
|
|
2 0.00007 -2.69758 0.00007
|
|
3 -0.00001 0.00018 -2.73483
|
|
ion 87
|
|
1 -2.65072 -0.00003 0.00009
|
|
2 0.00001 -2.65048 -0.00011
|
|
3 0.00001 0.00001 -2.79213
|
|
ion 88
|
|
1 -2.65057 0.00002 0.00001
|
|
2 0.00006 -2.65055 0.00012
|
|
3 -0.00002 0.00009 -2.79243
|
|
ion 89
|
|
1 -2.69766 0.00013 0.00001
|
|
2 0.00003 -2.69772 -0.00005
|
|
3 -0.00001 -0.00009 -2.73491
|
|
ion 90
|
|
1 -2.69783 -0.00004 0.00004
|
|
2 0.00001 -2.69759 0.00003
|
|
3 0.00011 0.00011 -2.73471
|
|
ion 91
|
|
1 -2.65065 0.00000 0.00002
|
|
2 0.00011 -2.65054 -0.00006
|
|
3 0.00007 -0.00011 -2.79249
|
|
ion 92
|
|
1 -2.65068 0.00010 0.00005
|
|
2 -0.00001 -2.65052 0.00007
|
|
3 0.00002 0.00020 -2.79226
|
|
ion 93
|
|
1 -2.69763 0.00017 0.00001
|
|
2 0.00007 -2.69762 0.00002
|
|
3 -0.00002 -0.00016 -2.73484
|
|
ion 94
|
|
1 -2.69784 -0.00005 -0.00002
|
|
2 -0.00000 -2.69763 0.00000
|
|
3 -0.00006 0.00019 -2.73477
|
|
ion 95
|
|
1 -2.65068 -0.00000 0.00010
|
|
2 -0.00012 -2.65045 -0.00012
|
|
3 -0.00015 -0.00009 -2.79241
|
|
ion 96
|
|
1 -2.65064 -0.00004 -0.00003
|
|
2 -0.00001 -2.65055 0.00005
|
|
3 0.00000 0.00012 -2.79244
|
|
ion 97
|
|
1 -2.69766 0.00020 -0.00007
|
|
2 0.00001 -2.69767 -0.00003
|
|
3 0.00015 -0.00004 -2.73483
|
|
ion 98
|
|
1 -2.69788 -0.00004 0.00006
|
|
2 -0.00010 -2.69746 0.00012
|
|
3 -0.00003 0.00011 -2.73480
|
|
ion 99
|
|
1 -2.65079 -0.00002 0.00005
|
|
2 -0.00005 -2.65054 0.00000
|
|
3 0.00002 0.00004 -2.79228
|
|
ion 100
|
|
1 -2.65068 0.00007 0.00001
|
|
2 0.00003 -2.65055 0.00010
|
|
3 -0.00002 0.00015 -2.79235
|
|
ion 101
|
|
1 -2.69767 0.00019 0.00002
|
|
2 0.00011 -2.69763 -0.00011
|
|
3 0.00006 0.00006 -2.73475
|
|
ion 102
|
|
1 -2.69791 0.00001 -0.00009
|
|
2 -0.00001 -2.69763 0.00003
|
|
3 -0.00003 0.00001 -2.73481
|
|
ion 103
|
|
1 -2.65068 -0.00002 -0.00005
|
|
2 -0.00013 -2.65040 -0.00003
|
|
3 0.00010 -0.00002 -2.79238
|
|
ion 104
|
|
1 -2.65055 -0.00004 -0.00006
|
|
2 0.00005 -2.65065 0.00018
|
|
3 0.00009 -0.00000 -2.79230
|
|
ion 105
|
|
1 -2.69763 -0.00014 0.00011
|
|
2 -0.00002 -2.69764 -0.00003
|
|
3 -0.00012 0.00003 -2.73492
|
|
ion 106
|
|
1 -2.69787 -0.00013 -0.00009
|
|
2 0.00008 -2.69752 0.00009
|
|
3 0.00018 0.00010 -2.73463
|
|
ion 107
|
|
1 -2.65071 -0.00009 -0.00003
|
|
2 -0.00005 -2.65040 -0.00003
|
|
3 0.00002 -0.00014 -2.79246
|
|
ion 108
|
|
1 -2.65076 -0.00004 0.00003
|
|
2 0.00006 -2.65060 0.00012
|
|
3 -0.00001 0.00002 -2.79223
|
|
ion 109
|
|
1 -2.69748 -0.00019 0.00009
|
|
2 0.00002 -2.69761 -0.00003
|
|
3 0.00006 -0.00006 -2.73497
|
|
ion 110
|
|
1 -2.69778 -0.00005 0.00006
|
|
2 -0.00010 -2.69763 0.00006
|
|
3 0.00003 0.00021 -2.73489
|
|
ion 111
|
|
1 -2.65063 -0.00010 0.00016
|
|
2 0.00009 -2.65051 -0.00014
|
|
3 -0.00018 -0.00009 -2.79234
|
|
ion 112
|
|
1 -2.65064 0.00001 -0.00004
|
|
2 -0.00000 -2.65049 0.00016
|
|
3 -0.00018 0.00016 -2.79250
|
|
ion 113
|
|
1 -2.69764 -0.00013 0.00009
|
|
2 -0.00009 -2.69763 -0.00010
|
|
3 -0.00012 -0.00024 -2.73487
|
|
ion 114
|
|
1 -2.69801 -0.00002 -0.00002
|
|
2 0.00001 -2.69751 0.00008
|
|
3 0.00017 0.00007 -2.73470
|
|
ion 115
|
|
1 -2.65073 0.00001 -0.00004
|
|
2 -0.00013 -2.65048 -0.00018
|
|
3 0.00008 -0.00004 -2.79241
|
|
ion 116
|
|
1 -2.65073 -0.00002 -0.00002
|
|
2 -0.00002 -2.65052 0.00012
|
|
3 0.00006 -0.00004 -2.79225
|
|
ion 117
|
|
1 -2.69758 -0.00012 0.00013
|
|
2 0.00003 -2.69756 -0.00004
|
|
3 -0.00009 -0.00016 -2.73478
|
|
ion 118
|
|
1 -2.69784 -0.00003 0.00000
|
|
2 -0.00001 -2.69760 0.00006
|
|
3 -0.00013 0.00011 -2.73485
|
|
ion 119
|
|
1 -2.65067 -0.00012 0.00007
|
|
2 -0.00006 -2.65051 -0.00012
|
|
3 0.00006 -0.00004 -2.79223
|
|
ion 120
|
|
1 -2.65064 0.00007 -0.00001
|
|
2 -0.00000 -2.65052 0.00017
|
|
3 0.00006 0.00010 -2.79240
|
|
ion 121
|
|
1 -2.69764 0.00014 -0.00009
|
|
2 0.00009 -2.69768 -0.00004
|
|
3 0.00011 -0.00013 -2.73488
|
|
ion 122
|
|
1 -2.69785 -0.00004 0.00003
|
|
2 -0.00006 -2.69761 0.00003
|
|
3 -0.00002 0.00002 -2.73467
|
|
ion 123
|
|
1 -2.65061 -0.00011 -0.00001
|
|
2 0.00005 -2.65049 -0.00003
|
|
3 0.00004 -0.00019 -2.79242
|
|
ion 124
|
|
1 -2.65075 0.00011 0.00006
|
|
2 0.00004 -2.65049 0.00009
|
|
3 -0.00001 0.00019 -2.79232
|
|
ion 125
|
|
1 -2.69759 0.00019 -0.00011
|
|
2 -0.00002 -2.69763 0.00001
|
|
3 0.00016 -0.00013 -2.73482
|
|
ion 126
|
|
1 -2.69789 0.00003 -0.00002
|
|
2 0.00006 -2.69759 0.00003
|
|
3 -0.00001 0.00008 -2.73473
|
|
ion 127
|
|
1 -2.65059 0.00007 0.00001
|
|
2 -0.00007 -2.65042 -0.00020
|
|
3 -0.00009 -0.00004 -2.79223
|
|
ion 128
|
|
1 -2.65056 -0.00011 0.00000
|
|
2 0.00004 -2.65046 0.00003
|
|
3 -0.00010 -0.00002 -2.79235
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 21800.1678: real time 21825.0701
|
|
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): 21841.947
|
|
User time (sec): 21542.164
|
|
System time (sec): 299.783
|
|
Elapsed time (sec): 21866.923
|
|
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Maximum memory used (kb): 11745136.
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Average memory used (kb): N/A
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Minor page faults: 24569394
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Major page faults: 0
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Voluntary context switches: 421533
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