10888 lines
443 KiBLFS
Plaintext
10888 lines
443 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 09:53:15
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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- 71 1.90 67 1.90 83 1.90 65 1.91 5 3.09 21 3.09 13 3.09 29 3.09
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17 3.09 49 3.09 20 3.10 4 3.10 8 3.10 7 3.12 3 3.12 19 3.12
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2 0.125 0.417 0.749- 72 1.89 76 1.89 92 1.89 66 1.89 8 3.07 12 3.07 28 3.07 7 3.08
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27 3.08 11 3.08 22 3.09 6 3.09 14 3.09 30 3.09 18 3.09 50 3.09
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3 0.000 0.000 0.998- 74 1.89 122 1.89 70 1.89 67 1.91 6 3.08 10 3.08 58 3.08 15 3.09
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55 3.09 7 3.09 63 3.09 51 3.09 19 3.09 1 3.12 49 3.12 13 3.12
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4 0.000 0.000 0.502- 68 1.88 65 1.89 113 1.89 77 1.89 6 3.07 10 3.07 58 3.07 16 3.09
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64 3.09 8 3.09 56 3.09 52 3.09 20 3.09 1 3.10 49 3.10 13 3.10
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5 0.000 0.333 0.251- 71 1.90 119 1.90 75 1.90 69 1.91 1 3.09 49 3.09 9 3.09 57 3.09
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53 3.09 21 3.09 56 3.10 8 3.10 12 3.10 7 3.12 55 3.12 11 3.12
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6 0.000 0.167 0.749- 68 1.89 72 1.89 120 1.89 70 1.89 4 3.07 8 3.07 56 3.07 3 3.08
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55 3.08 7 3.08 50 3.09 2 3.09 10 3.09 58 3.09 54 3.09 22 3.09
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7 0.125 0.250 0.998- 70 1.89 86 1.89 66 1.89 71 1.91 2 3.08 6 3.08 22 3.08 11 3.09
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19 3.09 3 3.09 27 3.09 23 3.09 55 3.09 5 3.12 21 3.12 1 3.12
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8 0.125 0.250 0.502- 72 1.88 69 1.89 85 1.89 65 1.89 2 3.07 6 3.07 22 3.07 12 3.09
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28 3.09 4 3.09 20 3.09 24 3.09 56 3.09 5 3.10 21 3.10 1 3.10
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9 0.125 0.583 0.251- 75 1.90 91 1.90 79 1.90 73 1.91 5 3.09 13 3.09 21 3.09 29 3.09
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25 3.09 57 3.09 12 3.10 28 3.10 16 3.10 27 3.12 11 3.12 15 3.12
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10 0.125 0.917 0.749- 80 1.89 68 1.89 84 1.89 74 1.89 16 3.07 4 3.07 20 3.07 15 3.08
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19 3.08 3 3.08 6 3.09 14 3.09 22 3.09 30 3.09 26 3.09 58 3.09
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11 0.000 0.500 0.998- 66 1.89 114 1.89 78 1.89 75 1.91 14 3.08 2 3.08 50 3.08 15 3.09
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7 3.09 55 3.09 63 3.09 59 3.09 27 3.09 9 3.12 57 3.12 5 3.12
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12 0.000 0.500 0.502- 76 1.88 73 1.89 121 1.89 69 1.89 14 3.07 2 3.07 50 3.07 16 3.09
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8 3.09 56 3.09 64 3.09 60 3.09 28 3.09 9 3.10 57 3.10 5 3.10
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13 0.000 0.833 0.251- 79 1.90 127 1.90 67 1.90 77 1.91 9 3.09 57 3.09 49 3.09 1 3.09
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29 3.09 61 3.09 16 3.10 64 3.10 4 3.10 63 3.12 15 3.12 3 3.12
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14 0.000 0.667 0.749- 76 1.89 80 1.89 128 1.89 78 1.89 12 3.07 16 3.07 64 3.07 11 3.08
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63 3.08 15 3.08 50 3.09 58 3.09 2 3.09 10 3.09 30 3.09 62 3.09
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15 0.125 0.750 0.998- 78 1.89 94 1.89 74 1.89 79 1.91 10 3.08 14 3.08 30 3.08 3 3.09
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19 3.09 27 3.09 11 3.09 31 3.09 63 3.09 29 3.12 13 3.12 9 3.12
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16 0.125 0.750 0.502- 80 1.88 77 1.89 93 1.89 73 1.89 10 3.07 14 3.07 30 3.07 20 3.09
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4 3.09 28 3.09 12 3.09 32 3.09 64 3.09 29 3.10 13 3.10 9 3.10
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17 0.375 0.083 0.251- 87 1.90 83 1.90 99 1.90 81 1.91 21 3.09 37 3.09 29 3.09 45 3.09
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1 3.09 33 3.09 20 3.10 36 3.10 24 3.10 23 3.12 35 3.12 19 3.12
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18 0.375 0.417 0.749- 88 1.89 92 1.89 108 1.89 82 1.89 24 3.07 28 3.07 44 3.07 23 3.08
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43 3.08 27 3.08 38 3.09 22 3.09 30 3.09 46 3.09 2 3.09 34 3.09
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19 0.250 0.000 0.998- 74 1.89 90 1.89 86 1.89 83 1.91 22 3.08 10 3.08 26 3.08 7 3.09
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23 3.09 15 3.09 31 3.09 3 3.09 35 3.09 17 3.12 1 3.12 29 3.12
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20 0.250 0.000 0.502- 84 1.88 81 1.89 65 1.89 93 1.89 22 3.07 10 3.07 26 3.07 16 3.09
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32 3.09 8 3.09 24 3.09 4 3.09 36 3.09 17 3.10 1 3.10 29 3.10
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21 0.250 0.333 0.251- 71 1.90 87 1.90 91 1.90 85 1.91 1 3.09 17 3.09 9 3.09 25 3.09
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5 3.09 37 3.09 8 3.10 24 3.10 28 3.10 7 3.12 23 3.12 27 3.12
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22 0.250 0.167 0.749- 84 1.89 72 1.89 88 1.89 86 1.89 20 3.07 8 3.07 24 3.07 19 3.08
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23 3.08 7 3.08 10 3.09 18 3.09 2 3.09 26 3.09 6 3.09 38 3.09
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23 0.375 0.250 0.998- 86 1.89 102 1.89 82 1.89 87 1.91 18 3.08 22 3.08 38 3.08 27 3.09
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35 3.09 19 3.09 43 3.09 39 3.09 7 3.09 37 3.12 21 3.12 17 3.12
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24 0.375 0.250 0.502- 88 1.88 85 1.89 101 1.89 81 1.89 18 3.07 22 3.07 38 3.07 28 3.09
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44 3.09 20 3.09 36 3.09 40 3.09 8 3.09 37 3.10 21 3.10 17 3.10
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25 0.375 0.583 0.251- 91 1.90 107 1.90 95 1.90 89 1.91 21 3.09 29 3.09 37 3.09 45 3.09
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41 3.09 9 3.09 44 3.10 28 3.10 32 3.10 27 3.12 43 3.12 31 3.12
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26 0.375 0.917 0.749- 96 1.89 84 1.89 100 1.89 90 1.89 32 3.07 20 3.07 36 3.07 31 3.08
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35 3.08 19 3.08 22 3.09 30 3.09 38 3.09 46 3.09 42 3.09 10 3.09
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27 0.250 0.500 0.998- 66 1.89 82 1.89 94 1.89 91 1.91 30 3.08 18 3.08 2 3.08 7 3.09
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23 3.09 15 3.09 31 3.09 11 3.09 43 3.09 25 3.12 9 3.12 21 3.12
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28 0.250 0.500 0.502- 92 1.88 89 1.89 73 1.89 85 1.89 30 3.07 18 3.07 2 3.07 8 3.09
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24 3.09 16 3.09 32 3.09 12 3.09 44 3.09 25 3.10 9 3.10 21 3.10
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29 0.250 0.833 0.251- 79 1.90 95 1.90 83 1.90 93 1.91 9 3.09 25 3.09 17 3.09 1 3.09
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13 3.09 45 3.09 32 3.10 16 3.10 20 3.10 15 3.12 31 3.12 19 3.12
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30 0.250 0.667 0.749- 92 1.89 80 1.89 96 1.89 94 1.89 28 3.07 16 3.07 32 3.07 27 3.08
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31 3.08 15 3.08 2 3.09 10 3.09 18 3.09 26 3.09 14 3.09 46 3.09
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31 0.375 0.750 0.998- 94 1.89 110 1.89 90 1.89 95 1.91 26 3.08 30 3.08 46 3.08 19 3.09
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35 3.09 43 3.09 27 3.09 15 3.09 47 3.09 29 3.12 45 3.12 25 3.12
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32 0.375 0.750 0.502- 96 1.88 93 1.89 109 1.89 89 1.89 26 3.07 30 3.07 46 3.07 36 3.09
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20 3.09 44 3.09 28 3.09 16 3.09 48 3.09 29 3.10 45 3.10 25 3.10
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33 0.625 0.083 0.251- 103 1.90 99 1.90 115 1.90 97 1.91 37 3.09 53 3.09 45 3.09 61 3.09
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17 3.09 49 3.09 36 3.10 52 3.10 40 3.10 39 3.12 51 3.12 35 3.12
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34 0.625 0.417 0.749- 104 1.89 108 1.89 124 1.89 98 1.89 40 3.07 44 3.07 60 3.07 39 3.08
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59 3.08 43 3.08 54 3.09 38 3.09 46 3.09 62 3.09 18 3.09 50 3.09
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35 0.500 0.000 0.998- 90 1.89 106 1.89 102 1.89 99 1.91 38 3.08 26 3.08 42 3.08 23 3.09
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39 3.09 31 3.09 47 3.09 19 3.09 51 3.09 33 3.12 17 3.12 45 3.12
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36 0.500 0.000 0.502- 100 1.88 97 1.89 81 1.89 109 1.89 38 3.07 26 3.07 42 3.07 32 3.09
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48 3.09 24 3.09 40 3.09 20 3.09 52 3.09 33 3.10 17 3.10 45 3.10
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37 0.500 0.333 0.251- 87 1.90 103 1.90 107 1.90 101 1.91 17 3.09 33 3.09 25 3.09 41 3.09
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21 3.09 53 3.09 24 3.10 40 3.10 44 3.10 23 3.12 39 3.12 43 3.12
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38 0.500 0.167 0.749- 100 1.89 88 1.89 104 1.89 102 1.89 36 3.07 24 3.07 40 3.07 35 3.08
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39 3.08 23 3.08 26 3.09 34 3.09 18 3.09 42 3.09 22 3.09 54 3.09
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39 0.625 0.250 0.998- 102 1.89 118 1.89 98 1.89 103 1.91 34 3.08 38 3.08 54 3.08 43 3.09
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51 3.09 35 3.09 59 3.09 55 3.09 23 3.09 53 3.12 37 3.12 33 3.12
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40 0.625 0.250 0.502- 104 1.88 101 1.89 117 1.89 97 1.89 34 3.07 38 3.07 54 3.07 44 3.09
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60 3.09 36 3.09 52 3.09 56 3.09 24 3.09 53 3.10 37 3.10 33 3.10
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41 0.625 0.583 0.251- 107 1.90 123 1.90 111 1.90 105 1.91 37 3.09 45 3.09 53 3.09 61 3.09
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57 3.09 25 3.09 60 3.10 44 3.10 48 3.10 43 3.12 59 3.12 47 3.12
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42 0.625 0.917 0.749- 112 1.89 100 1.89 116 1.89 106 1.89 48 3.07 36 3.07 52 3.07 47 3.08
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51 3.08 35 3.08 38 3.09 46 3.09 54 3.09 62 3.09 58 3.09 26 3.09
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43 0.500 0.500 0.998- 82 1.89 98 1.89 110 1.89 107 1.91 46 3.08 34 3.08 18 3.08 23 3.09
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39 3.09 31 3.09 47 3.09 27 3.09 59 3.09 41 3.12 25 3.12 37 3.12
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44 0.500 0.500 0.502- 108 1.88 105 1.89 89 1.89 101 1.89 46 3.07 34 3.07 18 3.07 24 3.09
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40 3.09 32 3.09 48 3.09 28 3.09 60 3.09 41 3.10 25 3.10 37 3.10
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45 0.500 0.833 0.251- 95 1.90 111 1.90 99 1.90 109 1.91 25 3.09 41 3.09 33 3.09 17 3.09
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29 3.09 61 3.09 48 3.10 32 3.10 36 3.10 31 3.12 47 3.12 35 3.12
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46 0.500 0.667 0.749- 108 1.89 96 1.89 112 1.89 110 1.89 44 3.07 32 3.07 48 3.07 43 3.08
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47 3.08 31 3.08 18 3.09 26 3.09 34 3.09 42 3.09 30 3.09 62 3.09
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47 0.625 0.750 0.998- 110 1.89 126 1.89 106 1.89 111 1.91 42 3.08 46 3.08 62 3.08 35 3.09
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51 3.09 59 3.09 43 3.09 31 3.09 63 3.09 45 3.12 61 3.12 41 3.12
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48 0.625 0.750 0.502- 112 1.88 109 1.89 125 1.89 105 1.89 42 3.07 46 3.07 62 3.07 52 3.09
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36 3.09 60 3.09 44 3.09 32 3.09 64 3.09 45 3.10 61 3.10 41 3.10
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49 0.875 0.083 0.251- 119 1.90 115 1.90 67 1.90 113 1.91 5 3.09 53 3.09 13 3.09 61 3.09
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1 3.09 33 3.09 4 3.10 52 3.10 56 3.10 55 3.12 51 3.12 3 3.12
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50 0.875 0.417 0.749- 120 1.89 76 1.89 124 1.89 114 1.89 56 3.07 12 3.07 60 3.07 55 3.08
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59 3.08 11 3.08 14 3.09 54 3.09 6 3.09 62 3.09 2 3.09 34 3.09
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51 0.750 0.000 0.998- 106 1.89 122 1.89 118 1.89 115 1.91 54 3.08 42 3.08 58 3.08 39 3.09
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55 3.09 47 3.09 63 3.09 35 3.09 3 3.09 33 3.12 49 3.12 61 3.12
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52 0.750 0.000 0.502- 116 1.88 113 1.89 97 1.89 125 1.89 54 3.07 42 3.07 58 3.07 48 3.09
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64 3.09 40 3.09 56 3.09 36 3.09 4 3.09 33 3.10 49 3.10 61 3.10
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53 0.750 0.333 0.251- 103 1.90 119 1.90 123 1.90 117 1.91 33 3.09 49 3.09 41 3.09 57 3.09
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37 3.09 5 3.09 56 3.10 40 3.10 60 3.10 55 3.12 39 3.12 59 3.12
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54 0.750 0.167 0.749- 116 1.89 104 1.89 120 1.89 118 1.89 52 3.07 40 3.07 56 3.07 51 3.08
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55 3.08 39 3.08 42 3.09 50 3.09 34 3.09 58 3.09 38 3.09 6 3.09
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55 0.875 0.250 0.998- 70 1.89 118 1.89 114 1.89 119 1.91 50 3.08 6 3.08 54 3.08 3 3.09
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51 3.09 11 3.09 59 3.09 7 3.09 39 3.09 5 3.12 53 3.12 49 3.12
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56 0.875 0.250 0.502- 120 1.88 117 1.89 69 1.89 113 1.89 50 3.07 6 3.07 54 3.07 12 3.09
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60 3.09 4 3.09 52 3.09 8 3.09 40 3.09 5 3.10 53 3.10 49 3.10
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57 0.875 0.583 0.251- 75 1.90 123 1.90 127 1.90 121 1.91 5 3.09 13 3.09 53 3.09 61 3.09
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9 3.09 41 3.09 60 3.10 12 3.10 64 3.10 59 3.12 11 3.12 63 3.12
|
|
58 0.875 0.917 0.749- 128 1.89 116 1.89 68 1.89 122 1.89 64 3.07 52 3.07 4 3.07 63 3.08
|
|
51 3.08 3 3.08 54 3.09 62 3.09 6 3.09 14 3.09 10 3.09 42 3.09
|
|
59 0.750 0.500 0.998- 98 1.89 114 1.89 126 1.89 123 1.91 62 3.08 50 3.08 34 3.08 39 3.09
|
|
55 3.09 47 3.09 63 3.09 43 3.09 11 3.09 41 3.12 57 3.12 53 3.12
|
|
60 0.750 0.500 0.502- 124 1.88 121 1.89 105 1.89 117 1.89 62 3.07 50 3.07 34 3.07 40 3.09
|
|
56 3.09 48 3.09 64 3.09 44 3.09 12 3.09 41 3.10 57 3.10 53 3.10
|
|
61 0.750 0.833 0.251- 111 1.90 127 1.90 115 1.90 125 1.91 41 3.09 57 3.09 49 3.09 33 3.09
|
|
13 3.09 45 3.09 48 3.10 64 3.10 52 3.10 63 3.12 47 3.12 51 3.12
|
|
62 0.750 0.667 0.749- 124 1.89 112 1.89 128 1.89 126 1.89 60 3.07 48 3.07 64 3.07 59 3.08
|
|
63 3.08 47 3.08 34 3.09 42 3.09 50 3.09 58 3.09 14 3.09 46 3.09
|
|
63 0.875 0.750 0.998- 78 1.89 126 1.89 122 1.89 127 1.91 58 3.08 14 3.08 62 3.08 51 3.09
|
|
11 3.09 59 3.09 3 3.09 15 3.09 47 3.09 61 3.12 13 3.12 57 3.12
|
|
64 0.875 0.750 0.502- 128 1.88 125 1.89 77 1.89 121 1.89 58 3.07 14 3.07 62 3.07 4 3.09
|
|
52 3.09 60 3.09 12 3.09 16 3.09 48 3.09 61 3.10 13 3.10 57 3.10
|
|
65 0.125 0.083 0.440- 4 1.89 20 1.89 8 1.89 1 1.91
|
|
66 0.125 0.417 0.936- 11 1.89 27 1.89 7 1.89 2 1.89
|
|
67 0.000 0.000 0.187- 1 1.90 49 1.90 13 1.90 3 1.91
|
|
68 0.000 1.000 0.688- 4 1.88 6 1.89 10 1.89 58 1.89
|
|
69 0.000 0.333 0.440- 8 1.89 56 1.89 12 1.89 5 1.91
|
|
70 0.000 0.167 0.936- 7 1.89 55 1.89 3 1.89 6 1.89
|
|
71 0.125 0.250 0.187- 5 1.90 21 1.90 1 1.90 7 1.91
|
|
72 0.125 0.250 0.688- 8 1.88 2 1.89 6 1.89 22 1.89
|
|
73 0.125 0.583 0.440- 12 1.89 28 1.89 16 1.89 9 1.91
|
|
74 0.125 0.917 0.936- 3 1.89 19 1.89 15 1.89 10 1.89
|
|
75 0.000 0.500 0.187- 9 1.90 57 1.90 5 1.90 11 1.91
|
|
76 0.000 0.500 0.688- 12 1.88 14 1.89 2 1.89 50 1.89
|
|
77 0.000 0.833 0.440- 16 1.89 64 1.89 4 1.89 13 1.91
|
|
78 0.000 0.667 0.936- 15 1.89 63 1.89 11 1.89 14 1.89
|
|
79 0.125 0.750 0.187- 13 1.90 29 1.90 9 1.90 15 1.91
|
|
80 0.125 0.750 0.688- 16 1.88 10 1.89 14 1.89 30 1.89
|
|
81 0.375 0.083 0.440- 20 1.89 36 1.89 24 1.89 17 1.91
|
|
82 0.375 0.417 0.936- 27 1.89 43 1.89 23 1.89 18 1.89
|
|
83 0.250 0.000 0.187- 1 1.90 17 1.90 29 1.90 19 1.91
|
|
84 0.250 1.000 0.688- 20 1.88 22 1.89 10 1.89 26 1.89
|
|
85 0.250 0.333 0.440- 8 1.89 24 1.89 28 1.89 21 1.91
|
|
86 0.250 0.167 0.936- 7 1.89 23 1.89 19 1.89 22 1.89
|
|
87 0.375 0.250 0.187- 21 1.90 37 1.90 17 1.90 23 1.91
|
|
88 0.375 0.250 0.688- 24 1.88 18 1.89 22 1.89 38 1.89
|
|
89 0.375 0.583 0.440- 28 1.89 44 1.89 32 1.89 25 1.91
|
|
90 0.375 0.917 0.936- 19 1.89 35 1.89 31 1.89 26 1.89
|
|
91 0.250 0.500 0.187- 9 1.90 25 1.90 21 1.90 27 1.91
|
|
92 0.250 0.500 0.688- 28 1.88 30 1.89 2 1.89 18 1.89
|
|
93 0.250 0.833 0.440- 16 1.89 32 1.89 20 1.89 29 1.91
|
|
94 0.250 0.667 0.936- 15 1.89 31 1.89 27 1.89 30 1.89
|
|
95 0.375 0.750 0.187- 29 1.90 45 1.90 25 1.90 31 1.91
|
|
96 0.375 0.750 0.688- 32 1.88 26 1.89 30 1.89 46 1.89
|
|
97 0.625 0.083 0.440- 36 1.89 52 1.89 40 1.89 33 1.91
|
|
98 0.625 0.417 0.936- 43 1.89 59 1.89 39 1.89 34 1.89
|
|
99 0.500 0.000 0.187- 17 1.90 33 1.90 45 1.90 35 1.91
|
|
100 0.500 1.000 0.688- 36 1.88 38 1.89 26 1.89 42 1.89
|
|
101 0.500 0.333 0.440- 24 1.89 40 1.89 44 1.89 37 1.91
|
|
102 0.500 0.167 0.936- 23 1.89 39 1.89 35 1.89 38 1.89
|
|
103 0.625 0.250 0.187- 37 1.90 53 1.90 33 1.90 39 1.91
|
|
104 0.625 0.250 0.688- 40 1.88 34 1.89 38 1.89 54 1.89
|
|
105 0.625 0.583 0.440- 44 1.89 60 1.89 48 1.89 41 1.91
|
|
106 0.625 0.917 0.936- 35 1.89 51 1.89 47 1.89 42 1.89
|
|
107 0.500 0.500 0.187- 25 1.90 41 1.90 37 1.90 43 1.91
|
|
108 0.500 0.500 0.688- 44 1.88 46 1.89 18 1.89 34 1.89
|
|
109 0.500 0.833 0.440- 32 1.89 48 1.89 36 1.89 45 1.91
|
|
110 0.500 0.667 0.936- 31 1.89 47 1.89 43 1.89 46 1.89
|
|
111 0.625 0.750 0.187- 45 1.90 61 1.90 41 1.90 47 1.91
|
|
112 0.625 0.750 0.688- 48 1.88 42 1.89 46 1.89 62 1.89
|
|
113 0.875 0.083 0.440- 4 1.89 52 1.89 56 1.89 49 1.91
|
|
114 0.875 0.417 0.936- 11 1.89 59 1.89 55 1.89 50 1.89
|
|
115 0.750 0.000 0.187- 33 1.90 49 1.90 61 1.90 51 1.91
|
|
116 0.750 1.000 0.688- 52 1.88 54 1.89 42 1.89 58 1.89
|
|
117 0.750 0.333 0.440- 40 1.89 56 1.89 60 1.89 53 1.91
|
|
118 0.750 0.167 0.936- 39 1.89 55 1.89 51 1.89 54 1.89
|
|
119 0.875 0.250 0.187- 5 1.90 53 1.90 49 1.90 55 1.91
|
|
120 0.875 0.250 0.688- 56 1.88 50 1.89 54 1.89 6 1.89
|
|
121 0.875 0.583 0.440- 12 1.89 60 1.89 64 1.89 57 1.91
|
|
122 0.875 0.917 0.936- 3 1.89 51 1.89 63 1.89 58 1.89
|
|
123 0.750 0.500 0.187- 41 1.90 57 1.90 53 1.90 59 1.91
|
|
124 0.750 0.500 0.688- 60 1.88 62 1.89 34 1.89 50 1.89
|
|
125 0.750 0.833 0.440- 48 1.89 64 1.89 52 1.89 61 1.91
|
|
126 0.750 0.667 0.936- 47 1.89 63 1.89 59 1.89 62 1.89
|
|
127 0.875 0.750 0.187- 13 1.90 61 1.90 57 1.90 63 1.91
|
|
128 0.875 0.750 0.688- 64 1.88 58 1.89 62 1.89 14 1.89
|
|
|
|
|
|
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 0.083333200 0.250863000
|
|
0.125000000 0.416666000 0.748947000
|
|
0.000000000 0.000000000 0.997870000
|
|
0.000000000 0.000000686 0.501826000
|
|
0.000000000 0.333333000 0.250863000
|
|
0.000000000 0.166666000 0.748947000
|
|
0.125000000 0.250000000 0.997870000
|
|
0.125000000 0.250001000 0.501826000
|
|
0.125000000 0.583333000 0.250863000
|
|
0.125000000 0.916666000 0.748947000
|
|
0.000000000 0.500000000 0.997870000
|
|
0.000000000 0.500001000 0.501826000
|
|
0.000000000 0.833333000 0.250863000
|
|
0.000000000 0.666666000 0.748947000
|
|
0.125000000 0.750000000 0.997870000
|
|
0.125000000 0.750001000 0.501826000
|
|
0.375000000 0.083333200 0.250863000
|
|
0.375000000 0.416666000 0.748947000
|
|
0.250000000 0.000000000 0.997870000
|
|
0.250000000 0.000000686 0.501826000
|
|
0.250000000 0.333333000 0.250863000
|
|
0.250000000 0.166666000 0.748947000
|
|
0.375000000 0.250000000 0.997870000
|
|
0.375000000 0.250001000 0.501826000
|
|
0.375000000 0.583333000 0.250863000
|
|
0.375000000 0.916666000 0.748947000
|
|
0.250000000 0.500000000 0.997870000
|
|
0.250000000 0.500001000 0.501826000
|
|
0.250000000 0.833333000 0.250863000
|
|
0.250000000 0.666666000 0.748947000
|
|
0.375000000 0.750000000 0.997870000
|
|
0.375000000 0.750001000 0.501826000
|
|
0.625000000 0.083333200 0.250863000
|
|
0.625000000 0.416666000 0.748947000
|
|
0.500000000 0.000000000 0.997870000
|
|
0.500000000 0.000000686 0.501826000
|
|
0.500000000 0.333333000 0.250863000
|
|
0.500000000 0.166666000 0.748947000
|
|
0.625000000 0.250000000 0.997870000
|
|
0.625000000 0.250001000 0.501826000
|
|
0.625000000 0.583333000 0.250863000
|
|
0.625000000 0.916666000 0.748947000
|
|
0.500000000 0.500000000 0.997870000
|
|
0.500000000 0.500001000 0.501826000
|
|
0.500000000 0.833333000 0.250863000
|
|
0.500000000 0.666666000 0.748947000
|
|
0.625000000 0.750000000 0.997870000
|
|
0.625000000 0.750001000 0.501826000
|
|
0.875000000 0.083333200 0.250863000
|
|
0.875000000 0.416666000 0.748947000
|
|
0.750000000 0.000000000 0.997870000
|
|
0.750000000 0.000000686 0.501826000
|
|
0.750000000 0.333333000 0.250863000
|
|
0.750000000 0.166666000 0.748947000
|
|
0.875000000 0.250000000 0.997870000
|
|
0.875000000 0.250001000 0.501826000
|
|
0.875000000 0.583333000 0.250863000
|
|
0.875000000 0.916666000 0.748947000
|
|
0.750000000 0.500000000 0.997870000
|
|
0.750000000 0.500001000 0.501826000
|
|
0.750000000 0.833333000 0.250863000
|
|
0.750000000 0.666666000 0.748947000
|
|
0.875000000 0.750000000 0.997870000
|
|
0.875000000 0.750001000 0.501826000
|
|
0.125000000 0.083333500 0.439791000
|
|
0.125000000 0.416667000 0.936090000
|
|
0.000000000 0.000000000 0.186805000
|
|
0.000000000 0.999999939 0.687787000
|
|
0.000000000 0.333333000 0.439791000
|
|
0.000000000 0.166667000 0.936090000
|
|
0.125000000 0.250000000 0.186805000
|
|
0.125000000 0.250000000 0.687787000
|
|
0.125000000 0.583334000 0.439791000
|
|
0.125000000 0.916667000 0.936090000
|
|
0.000000000 0.500000000 0.186805000
|
|
0.000000000 0.500000000 0.687787000
|
|
0.000000000 0.833333000 0.439791000
|
|
0.000000000 0.666667000 0.936090000
|
|
0.125000000 0.750000000 0.186805000
|
|
0.125000000 0.750000000 0.687787000
|
|
0.375000000 0.083333500 0.439791000
|
|
0.375000000 0.416667000 0.936090000
|
|
0.250000000 0.000000000 0.186805000
|
|
0.250000000 0.999999939 0.687787000
|
|
0.250000000 0.333333000 0.439791000
|
|
0.250000000 0.166667000 0.936090000
|
|
0.375000000 0.250000000 0.186805000
|
|
0.375000000 0.250000000 0.687787000
|
|
0.375000000 0.583334000 0.439791000
|
|
0.375000000 0.916667000 0.936090000
|
|
0.250000000 0.500000000 0.186805000
|
|
0.250000000 0.500000000 0.687787000
|
|
0.250000000 0.833333000 0.439791000
|
|
0.250000000 0.666667000 0.936090000
|
|
0.375000000 0.750000000 0.186805000
|
|
0.375000000 0.750000000 0.687787000
|
|
0.625000000 0.083333500 0.439791000
|
|
0.625000000 0.416667000 0.936090000
|
|
0.500000000 0.000000000 0.186805000
|
|
0.500000000 0.999999939 0.687787000
|
|
0.500000000 0.333333000 0.439791000
|
|
0.500000000 0.166667000 0.936090000
|
|
0.625000000 0.250000000 0.186805000
|
|
0.625000000 0.250000000 0.687787000
|
|
0.625000000 0.583334000 0.439791000
|
|
0.625000000 0.916667000 0.936090000
|
|
0.500000000 0.500000000 0.186805000
|
|
0.500000000 0.500000000 0.687787000
|
|
0.500000000 0.833333000 0.439791000
|
|
0.500000000 0.666667000 0.936090000
|
|
0.625000000 0.750000000 0.186805000
|
|
0.625000000 0.750000000 0.687787000
|
|
0.875000000 0.083333500 0.439791000
|
|
0.875000000 0.416667000 0.936090000
|
|
0.750000000 0.000000000 0.186805000
|
|
0.750000000 0.999999939 0.687787000
|
|
0.750000000 0.333333000 0.439791000
|
|
0.750000000 0.166667000 0.936090000
|
|
0.875000000 0.250000000 0.186805000
|
|
0.875000000 0.250000000 0.687787000
|
|
0.875000000 0.583334000 0.439791000
|
|
0.875000000 0.916667000 0.936090000
|
|
0.750000000 0.500000000 0.186805000
|
|
0.750000000 0.500000000 0.687787000
|
|
0.750000000 0.833333000 0.439791000
|
|
0.750000000 0.666667000 0.936090000
|
|
0.875000000 0.750000000 0.186805000
|
|
0.875000000 0.750000000 0.687787000
|
|
|
|
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 0.08333320 0.25086300
|
|
0.12500000 0.41666600 0.74894700
|
|
0.00000000 0.00000000 0.99787000
|
|
0.00000000 0.00000069 0.50182600
|
|
0.00000000 0.33333300 0.25086300
|
|
0.00000000 0.16666600 0.74894700
|
|
0.12500000 0.25000000 0.99787000
|
|
0.12500000 0.25000100 0.50182600
|
|
0.12500000 0.58333300 0.25086300
|
|
0.12500000 0.91666600 0.74894700
|
|
0.00000000 0.50000000 0.99787000
|
|
0.00000000 0.50000100 0.50182600
|
|
0.00000000 0.83333300 0.25086300
|
|
0.00000000 0.66666600 0.74894700
|
|
0.12500000 0.75000000 0.99787000
|
|
0.12500000 0.75000100 0.50182600
|
|
0.37500000 0.08333320 0.25086300
|
|
0.37500000 0.41666600 0.74894700
|
|
0.25000000 0.00000000 0.99787000
|
|
0.25000000 0.00000069 0.50182600
|
|
0.25000000 0.33333300 0.25086300
|
|
0.25000000 0.16666600 0.74894700
|
|
0.37500000 0.25000000 0.99787000
|
|
0.37500000 0.25000100 0.50182600
|
|
0.37500000 0.58333300 0.25086300
|
|
0.37500000 0.91666600 0.74894700
|
|
0.25000000 0.50000000 0.99787000
|
|
0.25000000 0.50000100 0.50182600
|
|
0.25000000 0.83333300 0.25086300
|
|
0.25000000 0.66666600 0.74894700
|
|
0.37500000 0.75000000 0.99787000
|
|
0.37500000 0.75000100 0.50182600
|
|
0.62500000 0.08333320 0.25086300
|
|
0.62500000 0.41666600 0.74894700
|
|
0.50000000 0.00000000 0.99787000
|
|
0.50000000 0.00000069 0.50182600
|
|
0.50000000 0.33333300 0.25086300
|
|
0.50000000 0.16666600 0.74894700
|
|
0.62500000 0.25000000 0.99787000
|
|
0.62500000 0.25000100 0.50182600
|
|
0.62500000 0.58333300 0.25086300
|
|
0.62500000 0.91666600 0.74894700
|
|
0.50000000 0.50000000 0.99787000
|
|
0.50000000 0.50000100 0.50182600
|
|
0.50000000 0.83333300 0.25086300
|
|
0.50000000 0.66666600 0.74894700
|
|
0.62500000 0.75000000 0.99787000
|
|
0.62500000 0.75000100 0.50182600
|
|
0.87500000 0.08333320 0.25086300
|
|
0.87500000 0.41666600 0.74894700
|
|
0.75000000 0.00000000 0.99787000
|
|
0.75000000 0.00000069 0.50182600
|
|
0.75000000 0.33333300 0.25086300
|
|
0.75000000 0.16666600 0.74894700
|
|
0.87500000 0.25000000 0.99787000
|
|
0.87500000 0.25000100 0.50182600
|
|
0.87500000 0.58333300 0.25086300
|
|
0.87500000 0.91666600 0.74894700
|
|
0.75000000 0.50000000 0.99787000
|
|
0.75000000 0.50000100 0.50182600
|
|
0.75000000 0.83333300 0.25086300
|
|
0.75000000 0.66666600 0.74894700
|
|
0.87500000 0.75000000 0.99787000
|
|
0.87500000 0.75000100 0.50182600
|
|
0.12500000 0.08333350 0.43979100
|
|
0.12500000 0.41666700 0.93609000
|
|
0.00000000 0.00000000 0.18680500
|
|
0.00000000 0.99999994 0.68778700
|
|
0.00000000 0.33333300 0.43979100
|
|
0.00000000 0.16666700 0.93609000
|
|
0.12500000 0.25000000 0.18680500
|
|
0.12500000 0.25000000 0.68778700
|
|
0.12500000 0.58333400 0.43979100
|
|
0.12500000 0.91666700 0.93609000
|
|
0.00000000 0.50000000 0.18680500
|
|
0.00000000 0.50000000 0.68778700
|
|
0.00000000 0.83333300 0.43979100
|
|
0.00000000 0.66666700 0.93609000
|
|
0.12500000 0.75000000 0.18680500
|
|
0.12500000 0.75000000 0.68778700
|
|
0.37500000 0.08333350 0.43979100
|
|
0.37500000 0.41666700 0.93609000
|
|
0.25000000 0.00000000 0.18680500
|
|
0.25000000 0.99999994 0.68778700
|
|
0.25000000 0.33333300 0.43979100
|
|
0.25000000 0.16666700 0.93609000
|
|
0.37500000 0.25000000 0.18680500
|
|
0.37500000 0.25000000 0.68778700
|
|
0.37500000 0.58333400 0.43979100
|
|
0.37500000 0.91666700 0.93609000
|
|
0.25000000 0.50000000 0.18680500
|
|
0.25000000 0.50000000 0.68778700
|
|
0.25000000 0.83333300 0.43979100
|
|
0.25000000 0.66666700 0.93609000
|
|
0.37500000 0.75000000 0.18680500
|
|
0.37500000 0.75000000 0.68778700
|
|
0.62500000 0.08333350 0.43979100
|
|
0.62500000 0.41666700 0.93609000
|
|
0.50000000 0.00000000 0.18680500
|
|
0.50000000 0.99999994 0.68778700
|
|
0.50000000 0.33333300 0.43979100
|
|
0.50000000 0.16666700 0.93609000
|
|
0.62500000 0.25000000 0.18680500
|
|
0.62500000 0.25000000 0.68778700
|
|
0.62500000 0.58333400 0.43979100
|
|
0.62500000 0.91666700 0.93609000
|
|
0.50000000 0.50000000 0.18680500
|
|
0.50000000 0.50000000 0.68778700
|
|
0.50000000 0.83333300 0.43979100
|
|
0.50000000 0.66666700 0.93609000
|
|
0.62500000 0.75000000 0.18680500
|
|
0.62500000 0.75000000 0.68778700
|
|
0.87500000 0.08333350 0.43979100
|
|
0.87500000 0.41666700 0.93609000
|
|
0.75000000 0.00000000 0.18680500
|
|
0.75000000 0.99999994 0.68778700
|
|
0.75000000 0.33333300 0.43979100
|
|
0.75000000 0.16666700 0.93609000
|
|
0.87500000 0.25000000 0.18680500
|
|
0.87500000 0.25000000 0.68778700
|
|
0.87500000 0.58333400 0.43979100
|
|
0.87500000 0.91666700 0.93609000
|
|
0.75000000 0.50000000 0.18680500
|
|
0.75000000 0.50000000 0.68778700
|
|
0.75000000 0.83333300 0.43979100
|
|
0.75000000 0.66666700 0.93609000
|
|
0.87500000 0.75000000 0.18680500
|
|
0.87500000 0.75000000 0.68778700
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.54402500 0.89144024 2.53617476
|
|
1.54402500 4.45720120 7.57170438
|
|
0.00000000 0.00000000 10.08826613
|
|
0.00000000 0.00000733 5.07336049
|
|
0.00000000 3.56576310 2.53617476
|
|
0.00000000 1.78287620 7.57170438
|
|
1.54402500 2.67432500 10.08826613
|
|
1.54402500 2.67433570 5.07336049
|
|
1.54402500 6.24008810 2.53617476
|
|
1.54402500 9.80585120 7.57170438
|
|
0.00000000 5.34865000 10.08826613
|
|
0.00000000 5.34866070 5.07336049
|
|
0.00000000 8.91441310 2.53617476
|
|
0.00000000 7.13152620 7.57170438
|
|
1.54402500 8.02297500 10.08826613
|
|
1.54402500 8.02298570 5.07336049
|
|
4.63207500 0.89144024 2.53617476
|
|
4.63207500 4.45720120 7.57170438
|
|
3.08805000 0.00000000 10.08826613
|
|
3.08805000 0.00000733 5.07336049
|
|
3.08805000 3.56576310 2.53617476
|
|
3.08805000 1.78287620 7.57170438
|
|
4.63207500 2.67432500 10.08826613
|
|
4.63207500 2.67433570 5.07336049
|
|
4.63207500 6.24008810 2.53617476
|
|
4.63207500 9.80585120 7.57170438
|
|
3.08805000 5.34865000 10.08826613
|
|
3.08805000 5.34866070 5.07336049
|
|
3.08805000 8.91441310 2.53617476
|
|
3.08805000 7.13152620 7.57170438
|
|
4.63207500 8.02297500 10.08826613
|
|
4.63207500 8.02298570 5.07336049
|
|
7.72012500 0.89144024 2.53617476
|
|
7.72012500 4.45720120 7.57170438
|
|
6.17610000 0.00000000 10.08826613
|
|
6.17610000 0.00000733 5.07336049
|
|
6.17610000 3.56576310 2.53617476
|
|
6.17610000 1.78287620 7.57170438
|
|
7.72012500 2.67432500 10.08826613
|
|
7.72012500 2.67433570 5.07336049
|
|
7.72012500 6.24008810 2.53617476
|
|
7.72012500 9.80585120 7.57170438
|
|
6.17610000 5.34865000 10.08826613
|
|
6.17610000 5.34866070 5.07336049
|
|
6.17610000 8.91441310 2.53617476
|
|
6.17610000 7.13152620 7.57170438
|
|
7.72012500 8.02297500 10.08826613
|
|
7.72012500 8.02298570 5.07336049
|
|
10.80817500 0.89144024 2.53617476
|
|
10.80817500 4.45720120 7.57170438
|
|
9.26415000 0.00000000 10.08826613
|
|
9.26415000 0.00000733 5.07336049
|
|
9.26415000 3.56576310 2.53617476
|
|
9.26415000 1.78287620 7.57170438
|
|
10.80817500 2.67432500 10.08826613
|
|
10.80817500 2.67433570 5.07336049
|
|
10.80817500 6.24008810 2.53617476
|
|
10.80817500 9.80585120 7.57170438
|
|
9.26415000 5.34865000 10.08826613
|
|
9.26415000 5.34866070 5.07336049
|
|
9.26415000 8.91441310 2.53617476
|
|
9.26415000 7.13152620 7.57170438
|
|
10.80817500 8.02297500 10.08826613
|
|
10.80817500 8.02298570 5.07336049
|
|
1.54402500 0.89144345 4.44619905
|
|
1.54402500 4.45721190 9.46368268
|
|
0.00000000 0.00000000 1.88856119
|
|
0.00000000 10.69729935 6.95338901
|
|
0.00000000 3.56576310 4.44619905
|
|
0.00000000 1.78288690 9.46368268
|
|
1.54402500 2.67432500 1.88856119
|
|
1.54402500 2.67432500 6.95338901
|
|
1.54402500 6.24009880 4.44619905
|
|
1.54402500 9.80586190 9.46368268
|
|
0.00000000 5.34865000 1.88856119
|
|
0.00000000 5.34865000 6.95338901
|
|
0.00000000 8.91441310 4.44619905
|
|
0.00000000 7.13153690 9.46368268
|
|
1.54402500 8.02297500 1.88856119
|
|
1.54402500 8.02297500 6.95338901
|
|
4.63207500 0.89144345 4.44619905
|
|
4.63207500 4.45721190 9.46368268
|
|
3.08805000 0.00000000 1.88856119
|
|
3.08805000 10.69729935 6.95338901
|
|
3.08805000 3.56576310 4.44619905
|
|
3.08805000 1.78288690 9.46368268
|
|
4.63207500 2.67432500 1.88856119
|
|
4.63207500 2.67432500 6.95338901
|
|
4.63207500 6.24009880 4.44619905
|
|
4.63207500 9.80586190 9.46368268
|
|
3.08805000 5.34865000 1.88856119
|
|
3.08805000 5.34865000 6.95338901
|
|
3.08805000 8.91441310 4.44619905
|
|
3.08805000 7.13153690 9.46368268
|
|
4.63207500 8.02297500 1.88856119
|
|
4.63207500 8.02297500 6.95338901
|
|
7.72012500 0.89144345 4.44619905
|
|
7.72012500 4.45721190 9.46368268
|
|
6.17610000 0.00000000 1.88856119
|
|
6.17610000 10.69729935 6.95338901
|
|
6.17610000 3.56576310 4.44619905
|
|
6.17610000 1.78288690 9.46368268
|
|
7.72012500 2.67432500 1.88856119
|
|
7.72012500 2.67432500 6.95338901
|
|
7.72012500 6.24009880 4.44619905
|
|
7.72012500 9.80586190 9.46368268
|
|
6.17610000 5.34865000 1.88856119
|
|
6.17610000 5.34865000 6.95338901
|
|
6.17610000 8.91441310 4.44619905
|
|
6.17610000 7.13153690 9.46368268
|
|
7.72012500 8.02297500 1.88856119
|
|
7.72012500 8.02297500 6.95338901
|
|
10.80817500 0.89144345 4.44619905
|
|
10.80817500 4.45721190 9.46368268
|
|
9.26415000 0.00000000 1.88856119
|
|
9.26415000 10.69729935 6.95338901
|
|
9.26415000 3.56576310 4.44619905
|
|
9.26415000 1.78288690 9.46368268
|
|
10.80817500 2.67432500 1.88856119
|
|
10.80817500 2.67432500 6.95338901
|
|
10.80817500 6.24009880 4.44619905
|
|
10.80817500 9.80586190 9.46368268
|
|
9.26415000 5.34865000 1.88856119
|
|
9.26415000 5.34865000 6.95338901
|
|
9.26415000 8.91441310 4.44619905
|
|
9.26415000 7.13153690 9.46368268
|
|
10.80817500 8.02297500 1.88856119
|
|
10.80817500 8.02297500 6.95338901
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
|
|
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
|
|
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
|
|
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
|
|
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
|
|
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
|
|
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
|
|
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
|
|
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
|
|
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
|
|
|
|
maximum and minimum number of plane-waves per node : 24299 24247
|
|
|
|
maximum number of plane-waves: 24299
|
|
maximum index in each direction:
|
|
IXMAX= 20 IYMAX= 17 IZMAX= 16
|
|
IXMIN= -20 IYMIN= -17 IZMIN= -16
|
|
|
|
|
|
serial 3D FFT for wavefunctions
|
|
parallel 3D FFT for charge:
|
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
|
|
|
|
total amount of memory used by VASP MPI-rank0 2261005. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93308. kBytes
|
|
fftplans : 113644. kBytes
|
|
grid : 202836. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 1820824. kBytes
|
|
|
|
INWAV: cpu time 1.2130: real time 2.9698
|
|
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 10008 (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 0.0759: real time 0.0760
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1036: real time 0.1039
|
|
SETDIJ: cpu time 0.0811: real time 0.0812
|
|
EDDAV: cpu time 35.5160: real time 35.6013
|
|
DOS: cpu time 0.0062: real time 0.0062
|
|
CHARGE: cpu time 1.5384: real time 1.5403
|
|
MIXING: cpu time 0.0395: real time 0.0395
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.2848: real time 37.3725
|
|
|
|
eigenvalue-minimisations : 11070
|
|
total energy-change (2. order) :-0.9593247E+03 (-0.1211184E+03)
|
|
number of electron 512.0000017 magnetization
|
|
augmentation part -8.2298694 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.22016E+01 rms(broyden)= 0.22013E+01
|
|
rms(prec ) = 0.29729E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2058.72460424
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.04850900
|
|
PAW double counting = 84282.02616535 -83203.40886616
|
|
entropy T*S EENTRO = -0.13778863
|
|
eigenvalues EBANDS = 1096.18775425
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -959.32466706 eV
|
|
|
|
energy without entropy = -959.18687843 energy(sigma->0) = -959.25577274
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0805: real time 0.0806
|
|
SETDIJ: cpu time 0.0820: real time 0.0822
|
|
EDDAV: cpu time 34.6299: real time 34.7105
|
|
DOS: cpu time 0.0058: real time 0.0058
|
|
CHARGE: cpu time 1.6233: real time 1.6249
|
|
MIXING: cpu time 0.0924: real time 0.0925
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5139: real time 36.5966
|
|
|
|
eigenvalue-minimisations : 10720
|
|
total energy-change (2. order) :-0.6567329E+01 (-0.2059581E+02)
|
|
number of electron 512.0000017 magnetization
|
|
augmentation part -7.7530115 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15538E+01 rms(broyden)= 0.15536E+01
|
|
rms(prec ) = 0.18135E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 0.8507
|
|
0.8507
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2030.67702557
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 356.91455225
|
|
PAW double counting = 80597.91744449 -79519.02984863
|
|
entropy T*S EENTRO = -0.00000093
|
|
eigenvalues EBANDS = 1063.29871937
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -965.89199565 eV
|
|
|
|
energy without entropy = -965.89199472 energy(sigma->0) = -965.89199519
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0979: real time 0.0981
|
|
SETDIJ: cpu time 0.0832: real time 0.0834
|
|
EDDAV: cpu time 36.5617: real time 36.6466
|
|
DOS: cpu time 0.0052: real time 0.0053
|
|
CHARGE: cpu time 1.5112: real time 1.5128
|
|
MIXING: cpu time 0.0439: real time 0.0440
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.3032: real time 38.3901
|
|
|
|
eigenvalue-minimisations : 11520
|
|
total energy-change (2. order) : 0.1996837E+01 (-0.1809683E+01)
|
|
number of electron 512.0000016 magnetization
|
|
augmentation part -7.7667849 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94481E+00 rms(broyden)= 0.94478E+00
|
|
rms(prec ) = 0.98202E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6097
|
|
0.9636 2.2557
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2046.77850051
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.07717796
|
|
PAW double counting = 75272.86072817 -74194.25149672
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1080.51276946
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.89515828 eV
|
|
|
|
energy without entropy = -963.89515828 energy(sigma->0) = -963.89515828
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0819: real time 0.0821
|
|
SETDIJ: cpu time 0.0836: real time 0.0835
|
|
EDDAV: cpu time 34.9023: real time 34.9698
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 1.5120: real time 1.5138
|
|
MIXING: cpu time 0.0447: real time 0.0445
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6298: real time 36.6991
|
|
|
|
eigenvalue-minimisations : 10872
|
|
total energy-change (2. order) :-0.2600872E+00 (-0.6896316E+00)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.9530327 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.44799E+00 rms(broyden)= 0.44788E+00
|
|
rms(prec ) = 0.46644E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6142
|
|
2.7039 1.0694 1.0694
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2064.19356800
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.36659048
|
|
PAW double counting = 69622.53955723 -68544.25944506
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1096.70745646
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.15524553 eV
|
|
|
|
energy without entropy = -964.15524553 energy(sigma->0) = -964.15524553
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0797: real time 0.0799
|
|
SETDIJ: cpu time 0.0810: real time 0.0812
|
|
EDDAV: cpu time 34.4289: real time 34.4918
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.6240: real time 1.6252
|
|
MIXING: cpu time 0.0815: real time 0.0815
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.3006: real time 36.3650
|
|
|
|
eigenvalue-minimisations : 10616
|
|
total energy-change (2. order) : 0.5709833E-01 (-0.9430514E-01)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8634500 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12972E+00 rms(broyden)= 0.12971E+00
|
|
rms(prec ) = 0.14066E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4580
|
|
2.6196 1.1899 1.1899 0.8327
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2058.22824403
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.87670667
|
|
PAW double counting = 65938.31630806 -64860.13165689
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1091.38457562
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09814720 eV
|
|
|
|
energy without entropy = -964.09814720 energy(sigma->0) = -964.09814720
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1000: real time 0.1001
|
|
SETDIJ: cpu time 0.0833: real time 0.0834
|
|
EDDAV: cpu time 34.4972: real time 34.5639
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.6129: real time 1.6151
|
|
MIXING: cpu time 0.0764: real time 0.0765
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.3753: real time 36.4445
|
|
|
|
eigenvalue-minimisations : 10608
|
|
total energy-change (2. order) : 0.7214127E-02 (-0.8401415E-02)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8703330 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10843E+00 rms(broyden)= 0.10842E+00
|
|
rms(prec ) = 0.11329E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6567
|
|
3.0167 1.6838 1.6838 0.9496 0.9496
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2059.83056909
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.99724731
|
|
PAW double counting = 65898.01508949 -64819.81063863
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1092.85377449
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09093307 eV
|
|
|
|
energy without entropy = -964.09093307 energy(sigma->0) = -964.09093307
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0940: real time 0.0942
|
|
SETDIJ: cpu time 0.0865: real time 0.0864
|
|
EDDAV: cpu time 34.4473: real time 34.5101
|
|
DOS: cpu time 0.0055: real time 0.0053
|
|
CHARGE: cpu time 1.5368: real time 1.5379
|
|
MIXING: cpu time 0.0306: real time 0.0306
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.2006: real time 36.2646
|
|
|
|
eigenvalue-minimisations : 10552
|
|
total energy-change (2. order) : 0.3984126E-02 (-0.5469959E-02)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8879199 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28742E-01 rms(broyden)= 0.28732E-01
|
|
rms(prec ) = 0.32929E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4654
|
|
2.5183 1.5859 1.5859 0.9840 0.9840 1.1340
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2062.10731924
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.16976858
|
|
PAW double counting = 65837.86174077 -64759.63810132
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.94279889
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08694894 eV
|
|
|
|
energy without entropy = -964.08694894 energy(sigma->0) = -964.08694894
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0853: real time 0.0853
|
|
SETDIJ: cpu time 0.0792: real time 0.0793
|
|
EDDAV: cpu time 33.6869: real time 33.7468
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5416: real time 1.5430
|
|
MIXING: cpu time 0.0570: real time 0.0572
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.4554: real time 35.5169
|
|
|
|
eigenvalue-minimisations : 10320
|
|
total energy-change (2. order) : 0.1319148E-02 (-0.8744065E-03)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8819007 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13941E-01 rms(broyden)= 0.13940E-01
|
|
rms(prec ) = 0.14895E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4443
|
|
2.7600 1.7489 1.4378 1.1409 1.1409 0.9408 0.9408
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.14447143
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09873442
|
|
PAW double counting = 65925.23461389 -64847.01201652
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.05334648
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08562980 eV
|
|
|
|
energy without entropy = -964.08562980 energy(sigma->0) = -964.08562980
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0825: real time 0.0825
|
|
SETDIJ: cpu time 0.0821: real time 0.0822
|
|
EDDAV: cpu time 36.2875: real time 36.3489
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5282: real time 1.5294
|
|
MIXING: cpu time 0.0496: real time 0.0495
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.0351: real time 38.0978
|
|
|
|
eigenvalue-minimisations : 11304
|
|
total energy-change (2. order) :-0.4815340E-04 (-0.2039232E-03)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8819544 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.81327E-02 rms(broyden)= 0.81315E-02
|
|
rms(prec ) = 0.84410E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4048
|
|
2.6319 1.8765 1.4127 1.4127 1.0075 1.0075 0.9447 0.9447
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.33732815
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11266420
|
|
PAW double counting = 65866.11956706 -64787.89792472
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.23318029
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08567795 eV
|
|
|
|
energy without entropy = -964.08567795 energy(sigma->0) = -964.08567795
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0880: real time 0.0881
|
|
SETDIJ: cpu time 0.0808: real time 0.0809
|
|
EDDAV: cpu time 34.4514: real time 34.5100
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.5459: real time 1.5480
|
|
MIXING: cpu time 0.0631: real time 0.0632
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.2346: real time 36.2957
|
|
|
|
eigenvalue-minimisations : 10528
|
|
total energy-change (2. order) : 0.1890117E-05 (-0.2561294E-04)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818814 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36045E-02 rms(broyden)= 0.36042E-02
|
|
rms(prec ) = 0.37837E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4287
|
|
2.6882 2.1435 1.5798 1.5798 1.0398 1.0398 1.0077 0.8896 0.8896
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.33314131
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11253413
|
|
PAW double counting = 65877.23746579 -64799.01592126
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.22922321
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08567606 eV
|
|
|
|
energy without entropy = -964.08567606 energy(sigma->0) = -964.08567606
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0849: real time 0.0851
|
|
SETDIJ: cpu time 0.0832: real time 0.0832
|
|
EDDAV: cpu time 34.7694: real time 34.8994
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5391: real time 1.5406
|
|
MIXING: cpu time 0.0692: real time 0.0693
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5513: real time 36.6831
|
|
|
|
eigenvalue-minimisations : 10752
|
|
total energy-change (2. order) :-0.4202780E-05 (-0.4270934E-05)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818077 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16439E-02 rms(broyden)= 0.16438E-02
|
|
rms(prec ) = 0.16859E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4275
|
|
2.5572 2.0066 2.0066 1.6410 1.0865 1.0865 0.9545 0.9545 1.0512 0.9302
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.34894888
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11376961
|
|
PAW double counting = 65874.94933457 -64796.72818235
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.24418342
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568026 eV
|
|
|
|
energy without entropy = -964.08568026 energy(sigma->0) = -964.08568026
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0833: real time 0.0833
|
|
SETDIJ: cpu time 0.0800: real time 0.0800
|
|
EDDAV: cpu time 33.9818: real time 34.0794
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.6020: real time 1.6028
|
|
MIXING: cpu time 0.0750: real time 0.0751
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.8276: real time 35.9262
|
|
|
|
eigenvalue-minimisations : 10368
|
|
total energy-change (2. order) :-0.7171186E-06 (-0.5616385E-06)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818515 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.47898E-03 rms(broyden)= 0.47889E-03
|
|
rms(prec ) = 0.54132E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4672
|
|
2.7795 2.4664 1.7680 1.7680 1.4618 1.0786 1.0786 0.9742 0.9742 0.8952
|
|
0.8952
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.35822714
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11452820
|
|
PAW double counting = 65878.89813534 -64800.67692838
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25264764
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568098 eV
|
|
|
|
energy without entropy = -964.08568098 energy(sigma->0) = -964.08568098
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0860: real time 0.0861
|
|
SETDIJ: cpu time 0.0828: real time 0.0828
|
|
EDDAV: cpu time 34.5901: real time 34.6553
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5276: real time 1.5290
|
|
MIXING: cpu time 0.0620: real time 0.0622
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.3538: real time 36.4207
|
|
|
|
eigenvalue-minimisations : 10607
|
|
total energy-change (2. order) : 0.1584904E-06 (-0.1358937E-06)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8819216 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24920E-03 rms(broyden)= 0.24920E-03
|
|
rms(prec ) = 0.26138E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4616
|
|
2.8728 2.5734 1.9012 1.9012 1.0599 1.0599 1.2224 1.2224 0.9408 0.9408
|
|
1.0459 0.7988
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.37369041
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11573145
|
|
PAW double counting = 65880.05749453 -64801.83611421
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26673445
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568082 eV
|
|
|
|
energy without entropy = -964.08568082 energy(sigma->0) = -964.08568082
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0785: real time 0.0786
|
|
SETDIJ: cpu time 0.0787: real time 0.0787
|
|
EDDAV: cpu time 37.1363: real time 37.1984
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5170: real time 1.5174
|
|
MIXING: cpu time 0.0749: real time 0.0751
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.8907: real time 38.9536
|
|
|
|
eigenvalue-minimisations : 11740
|
|
total energy-change (2. order) :-0.6926803E-07 (-0.2824776E-07)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8819262 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18270E-03 rms(broyden)= 0.18270E-03
|
|
rms(prec ) = 0.19054E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4652
|
|
2.9273 2.4922 2.0008 2.0008 1.2695 1.2695 1.0637 1.0637 1.2765 0.9734
|
|
0.9734 0.8688 0.8688
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.37029835
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11548855
|
|
PAW double counting = 65880.45453993 -64802.23310973
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26353535
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568089 eV
|
|
|
|
energy without entropy = -964.08568089 energy(sigma->0) = -964.08568089
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0909: real time 0.0909
|
|
SETDIJ: cpu time 0.0807: real time 0.0808
|
|
EDDAV: cpu time 33.9069: real time 33.9695
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 1.5159: real time 1.5165
|
|
MIXING: cpu time 0.0581: real time 0.0581
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.6577: real time 35.7211
|
|
|
|
eigenvalue-minimisations : 10358
|
|
total energy-change (2. order) :-0.8100551E-07 (-0.9899969E-08)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818909 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.72224E-04 rms(broyden)= 0.72218E-04
|
|
rms(prec ) = 0.74496E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4587
|
|
2.8859 2.4636 2.1018 2.1018 1.2700 1.2700 1.0860 1.0860 1.2274 1.2274
|
|
0.9301 0.9301 0.9906 0.8513
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.36603868
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11516747
|
|
PAW double counting = 65880.46291389 -64802.24147399
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25958697
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568097 eV
|
|
|
|
energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0829: real time 0.0830
|
|
SETDIJ: cpu time 0.0792: real time 0.0793
|
|
EDDAV: cpu time 34.2347: real time 34.3075
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 1.5382: real time 1.5390
|
|
MIXING: cpu time 0.0657: real time 0.0658
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0063: real time 36.0802
|
|
|
|
eigenvalue-minimisations : 10431
|
|
total energy-change (2. order) : 0.9308906E-08 (-0.1602811E-08)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818946 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.56827E-04 rms(broyden)= 0.56826E-04
|
|
rms(prec ) = 0.58454E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4862
|
|
2.9693 2.6264 2.6264 1.7641 1.7641 1.4110 1.1429 1.1429 1.0775 1.0775
|
|
0.9500 0.9500 0.9008 0.9008 0.9890
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.36651959
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11520655
|
|
PAW double counting = 65880.50788192 -64802.28643938
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26002617
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568096 eV
|
|
|
|
energy without entropy = -964.08568096 energy(sigma->0) = -964.08568096
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0841: real time 0.0842
|
|
SETDIJ: cpu time 0.0805: real time 0.0805
|
|
EDDAV: cpu time 32.4804: real time 32.5317
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.5894: real time 1.5896
|
|
MIXING: cpu time 0.0593: real time 0.0594
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.2990: real time 34.3509
|
|
|
|
eigenvalue-minimisations : 9776
|
|
total energy-change (2. order) :-0.1088256E-07 (-0.9926972E-09)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818901 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10228E-04 rms(broyden)= 0.10221E-04
|
|
rms(prec ) = 0.11046E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4828
|
|
3.1031 2.7079 2.7079 1.8052 1.8052 1.1707 1.1707 1.0786 1.0786 1.2574
|
|
1.2574 0.9573 0.9573 0.9782 0.8446 0.8446
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.36590393
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11516424
|
|
PAW double counting = 65880.59988225 -64802.37843941
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25945251
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568097 eV
|
|
|
|
energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0819: real time 0.0821
|
|
SETDIJ: cpu time 0.0788: real time 0.0789
|
|
EDDAV: cpu time 22.3422: real time 22.3722
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 1.5559: real time 1.5568
|
|
MIXING: cpu time 0.0783: real time 0.0783
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.1427: real time 24.1739
|
|
|
|
eigenvalue-minimisations : 5712
|
|
total energy-change (2. order) : 0.6064738E-08 (-0.6957222E-10)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818923 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.54181E-05 rms(broyden)= 0.54174E-05
|
|
rms(prec ) = 0.60812E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4719
|
|
3.1389 2.6357 2.5315 1.7609 1.7609 1.3888 1.3888 1.1850 1.1850 1.0562
|
|
1.0562 1.1196 1.1196 0.9696 0.9696 0.8782 0.8782
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.36633971
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11519862
|
|
PAW double counting = 65880.61343825 -64802.39199351
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25985202
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568097 eV
|
|
|
|
energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 19) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0845: real time 0.0846
|
|
SETDIJ: cpu time 0.0849: real time 0.0850
|
|
EDDAV: cpu time 22.1960: real time 22.2338
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5861: real time 1.5868
|
|
MIXING: cpu time 0.1043: real time 0.1044
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.0612: real time 24.1001
|
|
|
|
eigenvalue-minimisations : 5647
|
|
total energy-change (2. order) : 0.1204171E-08 (-0.1681230E-10)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818933 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27772E-05 rms(broyden)= 0.27771E-05
|
|
rms(prec ) = 0.31247E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4681
|
|
3.0549 2.8554 2.4841 1.9361 1.6231 1.4153 1.4153 1.4636 1.1166 1.1166
|
|
1.0835 1.0835 1.2295 0.9436 0.9436 0.9766 0.8423 0.8423
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.36634781
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11519991
|
|
PAW double counting = 65880.63092156 -64802.40947628
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25985829
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568097 eV
|
|
|
|
energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 20) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0918: real time 0.0918
|
|
SETDIJ: cpu time 0.0821: real time 0.0820
|
|
EDDAV: cpu time 22.3327: real time 22.3652
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.6483: real time 1.6503
|
|
MIXING: cpu time 0.1467: real time 0.1468
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.3071: real time 24.3415
|
|
|
|
eigenvalue-minimisations : 5584
|
|
total energy-change (2. order) :-0.2538854E-08 (-0.1884782E-10)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818935 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11174E-05 rms(broyden)= 0.11170E-05
|
|
rms(prec ) = 0.12230E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4508
|
|
3.0929 2.8812 2.4530 1.8829 1.8829 1.4418 1.4418 1.4361 1.1300 1.1300
|
|
1.0847 1.0847 1.0972 1.0972 0.9347 0.9347 0.8650 0.8469 0.8469
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.36630970
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11519731
|
|
PAW double counting = 65880.62999318 -64802.40854792
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25982279
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568097 eV
|
|
|
|
energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 21) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0984: real time 0.0986
|
|
SETDIJ: cpu time 0.0858: real time 0.0858
|
|
EDDAV: cpu time 21.8511: real time 21.8866
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5603: real time 1.5625
|
|
MIXING: cpu time 0.0814: real time 0.0818
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.6825: real time 23.7208
|
|
|
|
eigenvalue-minimisations : 5471
|
|
total energy-change (2. order) :-0.1122544E-08 (-0.6761142E-11)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818934 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.99325E-06 rms(broyden)= 0.99314E-06
|
|
rms(prec ) = 0.10379E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4663
|
|
3.0118 2.5975 2.5975 1.8219 1.8219 1.8433 1.8433 1.4280 1.4280 1.1509
|
|
1.1509 1.0847 1.0847 1.0708 0.9538 0.9538 0.9159 0.8773 0.8773 0.8125
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.36627063
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11519431
|
|
PAW double counting = 65880.62835968 -64802.40691423
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25978653
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568097 eV
|
|
|
|
energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 22) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0965: real time 0.0967
|
|
SETDIJ: cpu time 0.0822: real time 0.0821
|
|
EDDAV: cpu time 21.7476: real time 21.7932
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.9315: real time 21.9772
|
|
|
|
eigenvalue-minimisations : 5400
|
|
total energy-change (2. order) :-0.1293756E-09 (-0.4487682E-11)
|
|
number of electron 512.0000015 magnetization
|
|
augmentation part -7.8818934 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.85563417
|
|
-Hartree energ DENC = -2061.36625402
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11519289
|
|
PAW double counting = 65880.62446008 -64802.40301459
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25977130
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568097 eV
|
|
|
|
energy without entropy = -964.08568097 energy(sigma->0) = -964.08568097
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.4741 2 -80.5609 3 -80.4938 4 -80.4566 5 -80.4741
|
|
6 -80.5609 7 -80.4938 8 -80.4566 9 -80.4741 10 -80.5609
|
|
11 -80.4938 12 -80.4566 13 -80.4741 14 -80.5609 15 -80.4938
|
|
16 -80.4566 17 -80.4741 18 -80.5609 19 -80.4938 20 -80.4566
|
|
21 -80.4741 22 -80.5609 23 -80.4938 24 -80.4566 25 -80.4741
|
|
26 -80.5609 27 -80.4938 28 -80.4566 29 -80.4741 30 -80.5609
|
|
31 -80.4938 32 -80.4566 33 -80.4741 34 -80.5609 35 -80.4938
|
|
36 -80.4566 37 -80.4741 38 -80.5609 39 -80.4938 40 -80.4566
|
|
41 -80.4741 42 -80.5609 43 -80.4938 44 -80.4566 45 -80.4741
|
|
46 -80.5609 47 -80.4938 48 -80.4566 49 -80.4741 50 -80.5609
|
|
51 -80.4938 52 -80.4566 53 -80.4741 54 -80.5609 55 -80.4938
|
|
56 -80.4566 57 -80.4741 58 -80.5609 59 -80.4938 60 -80.4566
|
|
61 -80.4741 62 -80.5609 63 -80.4938 64 -80.4566 65 -44.8967
|
|
66 -44.9082 67 -44.9198 68 -45.0078 69 -44.8968 70 -44.9082
|
|
71 -44.9198 72 -45.0078 73 -44.8968 74 -44.9082 75 -44.9198
|
|
76 -45.0078 77 -44.8968 78 -44.9082 79 -44.9198 80 -45.0078
|
|
81 -44.8967 82 -44.9082 83 -44.9198 84 -45.0078 85 -44.8968
|
|
86 -44.9082 87 -44.9198 88 -45.0078 89 -44.8968 90 -44.9082
|
|
91 -44.9198 92 -45.0078 93 -44.8968 94 -44.9082 95 -44.9198
|
|
96 -45.0078 97 -44.8967 98 -44.9082 99 -44.9198 100 -45.0078
|
|
101 -44.8968 102 -44.9082 103 -44.9198 104 -45.0078 105 -44.8968
|
|
106 -44.9082 107 -44.9198 108 -45.0078 109 -44.8968 110 -44.9082
|
|
111 -44.9198 112 -45.0078 113 -44.8967 114 -44.9082 115 -44.9198
|
|
116 -45.0078 117 -44.8968 118 -44.9082 119 -44.9198 120 -45.0078
|
|
121 -44.8968 122 -44.9082 123 -44.9198 124 -45.0078 125 -44.8968
|
|
126 -44.9082 127 -44.9198 128 -45.0078
|
|
|
|
|
|
|
|
E-fermi : 9.0233 XC(G=0): -11.3151 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0232780311
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3492 2.00000
|
|
2 -6.5512 2.00000
|
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162 4.7504 2.00000
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258 10.6530 0.00000
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259 10.6803 0.00000
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260 10.6803 0.00000
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264 11.3243 0.00000
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265 11.3778 0.00000
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270 11.7551 0.00000
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275 12.1959 0.00000
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288 12.8288 0.00000
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297 13.0847 0.00000
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k-point 4 : 0.3333 0.3333 0.0000
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band No. band energies occupation
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39 -3.5251 2.00000
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260 11.1614 0.00000
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265 11.5476 0.00000
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158 4.5070 2.00000
|
|
159 4.5213 2.00000
|
|
160 4.5213 2.00000
|
|
161 4.5422 2.00000
|
|
162 4.5864 2.00000
|
|
163 4.6385 2.00000
|
|
164 4.7093 2.00000
|
|
165 4.7183 2.00000
|
|
166 4.7750 2.00000
|
|
167 4.7914 2.00000
|
|
168 4.7915 2.00000
|
|
169 4.8727 2.00000
|
|
170 4.9234 2.00000
|
|
171 4.9302 2.00000
|
|
172 4.9452 2.00000
|
|
173 5.0534 2.00000
|
|
174 5.0919 2.00000
|
|
175 5.0979 2.00000
|
|
176 5.1144 2.00000
|
|
177 5.1270 2.00000
|
|
178 5.1808 2.00000
|
|
179 5.1955 2.00000
|
|
180 5.2090 2.00000
|
|
181 5.2780 2.00000
|
|
182 5.2867 2.00000
|
|
183 5.2937 2.00000
|
|
184 5.2987 2.00000
|
|
185 5.2987 2.00000
|
|
186 5.3106 2.00000
|
|
187 5.3243 2.00000
|
|
188 5.4246 2.00000
|
|
189 5.4682 2.00000
|
|
190 5.4795 2.00000
|
|
191 5.5327 2.00000
|
|
192 5.6115 2.00000
|
|
193 5.6267 2.00000
|
|
194 5.6769 2.00000
|
|
195 5.7410 2.00000
|
|
196 5.8206 2.00000
|
|
197 5.8209 2.00000
|
|
198 5.8476 2.00000
|
|
199 5.8913 2.00000
|
|
200 5.9221 2.00000
|
|
201 5.9435 2.00000
|
|
202 5.9809 2.00000
|
|
203 6.0245 2.00000
|
|
204 6.0510 2.00000
|
|
205 6.0559 2.00000
|
|
206 6.0803 2.00000
|
|
207 6.1064 2.00000
|
|
208 6.1197 2.00000
|
|
209 6.1197 2.00000
|
|
210 6.1318 2.00000
|
|
211 6.1548 2.00000
|
|
212 6.1590 2.00000
|
|
213 6.2095 2.00000
|
|
214 6.2179 2.00000
|
|
215 6.2254 2.00000
|
|
216 6.3353 2.00000
|
|
217 6.3522 2.00000
|
|
218 6.3586 2.00000
|
|
219 6.3745 2.00000
|
|
220 6.4144 2.00000
|
|
221 6.4556 2.00000
|
|
222 6.4610 2.00000
|
|
223 6.4610 2.00000
|
|
224 6.5109 2.00000
|
|
225 6.5296 2.00000
|
|
226 6.5358 2.00000
|
|
227 6.5698 2.00000
|
|
228 6.5734 2.00000
|
|
229 6.5761 2.00000
|
|
230 6.5830 2.00000
|
|
231 6.6086 2.00000
|
|
232 6.6266 2.00000
|
|
233 6.6431 2.00000
|
|
234 6.6712 2.00000
|
|
235 6.6869 2.00000
|
|
236 6.7386 2.00000
|
|
237 6.7545 2.00000
|
|
238 6.7787 2.00000
|
|
239 6.7946 2.00000
|
|
240 6.8094 2.00000
|
|
241 6.9081 2.00000
|
|
242 6.9525 2.00000
|
|
243 7.0517 2.00000
|
|
244 7.0537 2.00000
|
|
245 7.1128 2.00000
|
|
246 7.1156 2.00000
|
|
247 7.2008 2.00000
|
|
248 7.3208 2.00000
|
|
249 7.3723 2.00000
|
|
250 7.3772 2.00000
|
|
251 7.3997 2.00000
|
|
252 7.4396 2.00000
|
|
253 7.5322 2.00000
|
|
254 7.6328 2.00000
|
|
255 7.6948 2.00000
|
|
256 7.8262 2.00000
|
|
257 10.9339 0.00000
|
|
258 11.0492 0.00000
|
|
259 11.1124 0.00000
|
|
260 11.1614 0.00000
|
|
261 11.2817 0.00000
|
|
262 11.3267 0.00000
|
|
263 11.3376 0.00000
|
|
264 11.5437 0.00000
|
|
265 11.5476 0.00000
|
|
266 11.5839 0.00000
|
|
267 11.6256 0.00000
|
|
268 11.6639 0.00000
|
|
269 11.6703 0.00000
|
|
270 11.6703 0.00000
|
|
271 11.6864 0.00000
|
|
272 11.7692 0.00000
|
|
273 11.8006 0.00000
|
|
274 11.8968 0.00000
|
|
275 11.8968 0.00000
|
|
276 11.9409 0.00000
|
|
277 12.0304 0.00000
|
|
278 12.1451 0.00000
|
|
279 12.2368 0.00000
|
|
280 12.4262 0.00000
|
|
281 12.4721 0.00000
|
|
282 12.6804 0.00000
|
|
283 12.6948 0.00000
|
|
284 12.8328 0.00000
|
|
285 12.8505 0.00000
|
|
286 12.9604 0.00000
|
|
287 12.9759 0.00000
|
|
288 13.0229 0.00000
|
|
289 13.0270 0.00000
|
|
290 13.0480 0.00000
|
|
291 13.1206 0.00000
|
|
292 13.1400 0.00000
|
|
293 13.2000 0.00000
|
|
294 13.2430 0.00000
|
|
295 13.2471 0.00000
|
|
296 13.2945 0.00000
|
|
297 13.2945 0.00000
|
|
298 13.3402 0.00000
|
|
299 13.3447 0.00000
|
|
300 13.4948 0.00000
|
|
301 13.5722 0.00000
|
|
302 13.5887 0.00000
|
|
303 13.6632 0.00000
|
|
304 13.6699 0.00000
|
|
305 13.6996 0.00000
|
|
306 13.7443 0.00000
|
|
307 13.8308 0.00000
|
|
308 13.8441 0.00000
|
|
309 13.8478 0.00000
|
|
310 13.8976 0.00000
|
|
311 13.8990 0.00000
|
|
312 13.8990 0.00000
|
|
313 14.0190 0.00000
|
|
314 14.0460 0.00000
|
|
315 14.0600 0.00000
|
|
316 14.0952 0.00000
|
|
317 14.1276 0.00000
|
|
318 14.2112 0.00000
|
|
319 14.2795 0.00000
|
|
320 14.3207 0.00000
|
|
321 14.4750 0.00000
|
|
|
|
k-point 14 : 0.3333 -0.3333 -0.3333
|
|
band No. band energies occupation
|
|
1 -7.0146 2.00000
|
|
2 -6.7489 2.00000
|
|
3 -6.6610 2.00000
|
|
4 -6.5817 2.00000
|
|
5 -6.3993 2.00000
|
|
6 -6.3187 2.00000
|
|
7 -6.2317 2.00000
|
|
8 -5.9731 2.00000
|
|
9 -5.7193 2.00000
|
|
10 -5.3940 2.00000
|
|
11 -5.3116 2.00000
|
|
12 -5.3038 2.00000
|
|
13 -5.0911 2.00000
|
|
14 -5.0688 2.00000
|
|
15 -4.9938 2.00000
|
|
16 -4.9851 2.00000
|
|
17 -4.9045 2.00000
|
|
18 -4.8430 2.00000
|
|
19 -4.7614 2.00000
|
|
20 -4.7058 2.00000
|
|
21 -4.6676 2.00000
|
|
22 -4.5968 2.00000
|
|
23 -4.5205 2.00000
|
|
24 -4.4218 2.00000
|
|
25 -4.3206 2.00000
|
|
26 -4.1949 2.00000
|
|
27 -4.1949 2.00000
|
|
28 -4.1529 2.00000
|
|
29 -4.0581 2.00000
|
|
30 -3.9201 2.00000
|
|
31 -3.9129 2.00000
|
|
32 -3.8439 2.00000
|
|
33 -3.8395 2.00000
|
|
34 -3.8395 2.00000
|
|
35 -3.7836 2.00000
|
|
36 -3.6434 2.00000
|
|
37 -3.6210 2.00000
|
|
38 -3.5732 2.00000
|
|
39 -3.5048 2.00000
|
|
40 -3.4974 2.00000
|
|
41 -3.4609 2.00000
|
|
42 -3.3726 2.00000
|
|
43 -3.3187 2.00000
|
|
44 -3.2358 2.00000
|
|
45 -3.1665 2.00000
|
|
46 -3.1477 2.00000
|
|
47 -3.0818 2.00000
|
|
48 -2.9710 2.00000
|
|
49 -2.8603 2.00000
|
|
50 -2.8162 2.00000
|
|
51 -2.8162 2.00000
|
|
52 -2.8019 2.00000
|
|
53 -2.7998 2.00000
|
|
54 -2.6583 2.00000
|
|
55 -2.6430 2.00000
|
|
56 -2.6183 2.00000
|
|
57 -2.6143 2.00000
|
|
58 -2.5314 2.00000
|
|
59 -2.5173 2.00000
|
|
60 -2.4807 2.00000
|
|
61 -2.4518 2.00000
|
|
62 -2.3825 2.00000
|
|
63 -2.3807 2.00000
|
|
64 -2.3807 2.00000
|
|
65 0.0101 2.00000
|
|
66 0.1808 2.00000
|
|
67 0.2203 2.00000
|
|
68 0.2513 2.00000
|
|
69 0.2979 2.00000
|
|
70 0.3774 2.00000
|
|
71 0.3820 2.00000
|
|
72 0.3820 2.00000
|
|
73 0.4107 2.00000
|
|
74 0.4393 2.00000
|
|
75 0.4846 2.00000
|
|
76 0.5406 2.00000
|
|
77 0.5406 2.00000
|
|
78 0.5871 2.00000
|
|
79 0.6480 2.00000
|
|
80 0.7142 2.00000
|
|
81 0.7673 2.00000
|
|
82 0.8034 2.00000
|
|
83 0.8617 2.00000
|
|
84 0.8756 2.00000
|
|
85 0.8937 2.00000
|
|
86 0.9154 2.00000
|
|
87 0.9881 2.00000
|
|
88 0.9936 2.00000
|
|
89 1.0444 2.00000
|
|
90 1.0741 2.00000
|
|
91 1.1226 2.00000
|
|
92 1.1615 2.00000
|
|
93 1.2135 2.00000
|
|
94 1.2459 2.00000
|
|
95 1.2567 2.00000
|
|
96 1.2567 2.00000
|
|
97 1.2589 2.00000
|
|
98 1.2835 2.00000
|
|
99 1.2885 2.00000
|
|
100 1.3755 2.00000
|
|
101 1.3829 2.00000
|
|
102 1.8087 2.00000
|
|
103 1.8311 2.00000
|
|
104 1.8311 2.00000
|
|
105 1.8662 2.00000
|
|
106 1.9378 2.00000
|
|
107 1.9892 2.00000
|
|
108 2.1253 2.00000
|
|
109 2.1415 2.00000
|
|
110 2.1623 2.00000
|
|
111 2.1676 2.00000
|
|
112 2.2079 2.00000
|
|
113 2.2145 2.00000
|
|
114 2.2242 2.00000
|
|
115 2.4901 2.00000
|
|
116 2.5989 2.00000
|
|
117 2.6546 2.00000
|
|
118 2.7601 2.00000
|
|
119 2.7832 2.00000
|
|
120 2.8332 2.00000
|
|
121 2.9645 2.00000
|
|
122 2.9843 2.00000
|
|
123 3.0931 2.00000
|
|
124 3.1014 2.00000
|
|
125 3.1075 2.00000
|
|
126 3.1216 2.00000
|
|
127 3.1430 2.00000
|
|
128 3.1883 2.00000
|
|
129 3.3439 2.00000
|
|
130 3.3439 2.00000
|
|
131 3.3725 2.00000
|
|
132 3.4037 2.00000
|
|
133 3.4469 2.00000
|
|
134 3.5895 2.00000
|
|
135 3.6290 2.00000
|
|
136 3.6290 2.00000
|
|
137 3.6297 2.00000
|
|
138 3.7309 2.00000
|
|
139 3.8923 2.00000
|
|
140 3.8923 2.00000
|
|
141 3.9701 2.00000
|
|
142 3.9914 2.00000
|
|
143 3.9967 2.00000
|
|
144 4.0062 2.00000
|
|
145 4.1693 2.00000
|
|
146 4.1849 2.00000
|
|
147 4.1858 2.00000
|
|
148 4.2142 2.00000
|
|
149 4.2381 2.00000
|
|
150 4.3055 2.00000
|
|
151 4.3499 2.00000
|
|
152 4.3651 2.00000
|
|
153 4.3655 2.00000
|
|
154 4.3718 2.00000
|
|
155 4.4173 2.00000
|
|
156 4.4224 2.00000
|
|
157 4.4997 2.00000
|
|
158 4.5002 2.00000
|
|
159 4.5002 2.00000
|
|
160 4.5335 2.00000
|
|
161 4.5429 2.00000
|
|
162 4.5435 2.00000
|
|
163 4.5481 2.00000
|
|
164 4.6569 2.00000
|
|
165 4.6913 2.00000
|
|
166 4.7100 2.00000
|
|
167 4.7866 2.00000
|
|
168 4.7866 2.00000
|
|
169 4.8540 2.00000
|
|
170 4.9239 2.00000
|
|
171 4.9298 2.00000
|
|
172 4.9778 2.00000
|
|
173 5.0424 2.00000
|
|
174 5.1527 2.00000
|
|
175 5.1621 2.00000
|
|
176 5.1702 2.00000
|
|
177 5.1793 2.00000
|
|
178 5.1991 2.00000
|
|
179 5.2039 2.00000
|
|
180 5.2074 2.00000
|
|
181 5.2786 2.00000
|
|
182 5.2869 2.00000
|
|
183 5.3102 2.00000
|
|
184 5.3150 2.00000
|
|
185 5.3150 2.00000
|
|
186 5.3249 2.00000
|
|
187 5.3661 2.00000
|
|
188 5.4303 2.00000
|
|
189 5.4311 2.00000
|
|
190 5.4874 2.00000
|
|
191 5.5139 2.00000
|
|
192 5.6068 2.00000
|
|
193 5.6146 2.00000
|
|
194 5.6263 2.00000
|
|
195 5.7175 2.00000
|
|
196 5.7619 2.00000
|
|
197 5.8196 2.00000
|
|
198 5.8335 2.00000
|
|
199 5.9155 2.00000
|
|
200 5.9389 2.00000
|
|
201 5.9474 2.00000
|
|
202 5.9864 2.00000
|
|
203 6.0280 2.00000
|
|
204 6.0632 2.00000
|
|
205 6.0835 2.00000
|
|
206 6.0901 2.00000
|
|
207 6.0924 2.00000
|
|
208 6.1294 2.00000
|
|
209 6.1445 2.00000
|
|
210 6.1445 2.00000
|
|
211 6.1560 2.00000
|
|
212 6.1762 2.00000
|
|
213 6.1913 2.00000
|
|
214 6.2130 2.00000
|
|
215 6.2250 2.00000
|
|
216 6.3314 2.00000
|
|
217 6.3437 2.00000
|
|
218 6.3835 2.00000
|
|
219 6.3920 2.00000
|
|
220 6.3962 2.00000
|
|
221 6.4341 2.00000
|
|
222 6.4342 2.00000
|
|
223 6.4867 2.00000
|
|
224 6.4900 2.00000
|
|
225 6.5216 2.00000
|
|
226 6.5307 2.00000
|
|
227 6.5336 2.00000
|
|
228 6.5479 2.00000
|
|
229 6.5625 2.00000
|
|
230 6.5731 2.00000
|
|
231 6.5833 2.00000
|
|
232 6.6249 2.00000
|
|
233 6.6465 2.00000
|
|
234 6.6681 2.00000
|
|
235 6.7192 2.00000
|
|
236 6.7598 2.00000
|
|
237 6.7610 2.00000
|
|
238 6.8045 2.00000
|
|
239 6.8055 2.00000
|
|
240 6.8164 2.00000
|
|
241 6.9378 2.00000
|
|
242 6.9409 2.00000
|
|
243 7.0294 2.00000
|
|
244 7.0515 2.00000
|
|
245 7.0854 2.00000
|
|
246 7.1262 2.00000
|
|
247 7.1563 2.00000
|
|
248 7.3186 2.00000
|
|
249 7.3887 2.00000
|
|
250 7.4119 2.00000
|
|
251 7.4225 2.00000
|
|
252 7.4308 2.00000
|
|
253 7.5078 2.00000
|
|
254 7.6494 2.00000
|
|
255 7.6964 2.00000
|
|
256 7.8235 2.00000
|
|
257 10.8793 0.00000
|
|
258 11.1082 0.00000
|
|
259 11.1188 0.00000
|
|
260 11.1488 0.00000
|
|
261 11.2851 0.00000
|
|
262 11.3020 0.00000
|
|
263 11.3738 0.00000
|
|
264 11.5436 0.00000
|
|
265 11.5461 0.00000
|
|
266 11.5824 0.00000
|
|
267 11.5870 0.00000
|
|
268 11.6668 0.00000
|
|
269 11.6668 0.00000
|
|
270 11.6681 0.00000
|
|
271 11.6859 0.00000
|
|
272 11.8042 0.00000
|
|
273 11.8125 0.00000
|
|
274 11.9183 0.00000
|
|
275 11.9183 0.00000
|
|
276 11.9791 0.00000
|
|
277 12.0364 0.00000
|
|
278 12.1109 0.00000
|
|
279 12.2495 0.00000
|
|
280 12.4264 0.00000
|
|
281 12.4358 0.00000
|
|
282 12.6606 0.00000
|
|
283 12.7106 0.00000
|
|
284 12.7881 0.00000
|
|
285 12.8830 0.00000
|
|
286 12.9401 0.00000
|
|
287 13.0132 0.00000
|
|
288 13.0208 0.00000
|
|
289 13.0381 0.00000
|
|
290 13.0735 0.00000
|
|
291 13.1105 0.00000
|
|
292 13.1358 0.00000
|
|
293 13.1991 0.00000
|
|
294 13.2405 0.00000
|
|
295 13.2574 0.00000
|
|
296 13.2574 0.00000
|
|
297 13.2915 0.00000
|
|
298 13.3086 0.00000
|
|
299 13.3220 0.00000
|
|
300 13.4425 0.00000
|
|
301 13.5693 0.00000
|
|
302 13.5971 0.00000
|
|
303 13.6383 0.00000
|
|
304 13.6609 0.00000
|
|
305 13.6679 0.00000
|
|
306 13.7057 0.00000
|
|
307 13.7982 0.00000
|
|
308 13.8128 0.00000
|
|
309 13.8457 0.00000
|
|
310 13.8685 0.00000
|
|
311 13.9012 0.00000
|
|
312 13.9013 0.00000
|
|
313 13.9513 0.00000
|
|
314 13.9973 0.00000
|
|
315 14.0692 0.00000
|
|
316 14.0813 0.00000
|
|
317 14.0823 0.00000
|
|
318 14.1158 0.00000
|
|
319 14.2236 0.00000
|
|
320 14.3282 0.00000
|
|
321 14.3322 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
|
|
18.070 25.209 -0.000 0.002 -0.000 -0.000 0.004 -0.000
|
|
25.209 35.173 -0.000 0.003 -0.000 -0.000 0.006 -0.000
|
|
-0.000 -0.000 4.121 -0.000 0.000 7.676 -0.000 0.000
|
|
0.002 0.003 -0.000 4.120 -0.000 -0.000 7.676 -0.000
|
|
-0.000 -0.000 0.000 -0.000 4.121 0.000 -0.000 7.676
|
|
-0.000 -0.000 7.676 -0.000 0.000 14.311 -0.000 0.000
|
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0.004 0.006 -0.000 7.676 -0.000 -0.000 14.311 -0.000
|
|
-0.000 -0.000 0.000 -0.000 7.676 0.000 -0.000 14.311
|
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total augmentation occupancy for first ion, spin component: 1
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7.814 -3.508 0.000 -0.069 0.000 -0.000 0.028 -0.000
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-3.508 1.717 -0.000 0.034 0.000 0.000 -0.013 0.000
|
|
0.000 -0.000 3.892 0.000 -0.000 -1.049 -0.000 0.000
|
|
-0.069 0.034 0.000 3.862 -0.000 0.000 -1.039 0.000
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0.000 0.000 -0.000 -0.000 3.892 0.000 0.000 -1.049
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-0.000 0.000 -1.049 0.000 0.000 0.298 0.000 -0.000
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0.028 -0.013 -0.000 -1.039 0.000 0.000 0.295 -0.000
|
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-0.000 0.000 0.000 0.000 -1.049 -0.000 -0.000 0.298
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|
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|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 2.4093: real time 2.4117
|
|
FORLOC: cpu time 0.0256: real time 0.0256
|
|
FORNL : cpu time 16.1236: real time 16.1245
|
|
STRESS: cpu time 27.0932: real time 27.1182
|
|
FORCOR: cpu time 0.0737: real time 0.0738
|
|
FORHAR: cpu time 0.0203: real time 0.0204
|
|
MIXING: cpu time 0.1510: real time 0.1511
|
|
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 -6075.02288 -6075.03975 -6006.96038 -0.00000 0.00509 0.00000
|
|
Hartree 674.89811 674.90016 711.56800 0.00000 0.00066 -0.00000
|
|
E(xc) -1819.55256 -1819.55287 -1817.92339 0.00000 -0.00002 -0.00000
|
|
Local -1298.59982 -1298.58806 -1394.27172 -0.00000 -0.00543 -0.00000
|
|
n-local 2163.23051 2163.22239 2149.68459 0.00000 0.00073 0.00000
|
|
augment -367.28109 -367.28468 -366.63025 0.00000 0.00001 0.00000
|
|
Kinetic 6012.83201 6012.82448 6015.34446 0.00000 -0.00076 0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 0.69399 0.67137 1.00103 0.00000 0.00028 0.00000
|
|
in kB 0.83234 0.80522 1.20060 0.00000 0.00034 0.00000
|
|
external pressure = 0.95 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
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direct lattice vectors reciprocal lattice vectors
|
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12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
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0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
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0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
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|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
FORCES acting on ions
|
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
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-----------------------------------------------------------------------------------------------
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|
|
0.357E-09 0.154E-03 0.130E+01 -.493E-13 -.137E-03 -.174E+01 0.719E-09 -.113E-03 0.486E+00 -.117E-08 -.891E-09 -.185E-07
|
|
-.136E-08 0.753E-03 -.192E+00 0.115E-13 -.929E-03 0.474E-01 0.591E-09 0.112E-03 0.117E+00 0.357E-09 -.504E-09 0.234E-06
|
|
0.231E-10 -.857E-03 0.646E+01 0.355E-14 0.893E-03 -.645E+01 0.573E-09 0.166E-03 -.143E+00 -.720E-09 0.256E-08 0.130E-07
|
|
0.356E-09 -.514E-04 -.444E+01 -.355E-14 0.959E-04 0.453E+01 0.108E-08 -.244E-03 0.370E-01 -.657E-09 -.149E-08 -.196E-06
|
|
0.196E-08 0.818E-05 0.130E+01 0.278E-13 0.261E-05 -.174E+01 0.191E-09 -.101E-03 0.486E+00 -.197E-08 0.110E-09 -.190E-07
|
|
-.164E-08 0.635E-03 -.192E+00 0.613E-14 -.812E-03 0.477E-01 0.779E-09 0.116E-03 0.117E+00 0.105E-08 0.129E-08 0.234E-06
|
|
0.370E-10 -.181E-03 0.646E+01 0.204E-13 0.265E-03 -.645E+01 0.241E-09 -.269E-04 -.143E+00 -.309E-09 0.343E-08 0.144E-07
|
|
0.728E-09 -.687E-04 -.444E+01 0.231E-13 0.107E-03 0.453E+01 0.302E-09 -.233E-03 0.370E-01 -.250E-09 -.290E-08 -.195E-06
|
|
0.112E-08 0.553E-04 0.130E+01 -.195E-13 -.365E-04 -.174E+01 0.683E-09 -.913E-04 0.486E+00 -.166E-08 -.170E-08 -.185E-07
|
|
-.240E-08 0.409E-03 -.192E+00 -.711E-14 -.578E-03 0.475E-01 0.526E-09 0.114E-03 0.117E+00 0.179E-08 0.151E-08 0.233E-06
|
|
-.683E-09 -.965E-03 0.646E+01 -.555E-13 0.102E-02 -.645E+01 0.416E-09 0.183E-03 -.143E+00 0.478E-09 0.261E-08 0.135E-07
|
|
0.197E-09 -.101E-03 -.444E+01 0.440E-13 0.137E-03 0.453E+01 0.990E-09 -.231E-03 0.370E-01 -.633E-09 -.655E-09 -.196E-06
|
|
0.993E-09 -.106E-03 0.130E+01 0.666E-14 0.131E-03 -.174E+01 0.825E-09 -.920E-04 0.486E+00 -.137E-08 0.222E-08 -.187E-07
|
|
-.119E-08 0.595E-03 -.192E+00 0.888E-15 -.778E-03 0.475E-01 0.403E-09 0.125E-03 0.117E+00 0.655E-09 0.106E-08 0.233E-06
|
|
-.266E-09 0.512E-03 0.646E+01 0.426E-13 -.414E-03 -.645E+01 0.595E-09 -.156E-03 -.143E+00 -.380E-09 0.222E-08 0.128E-07
|
|
0.215E-09 -.126E-03 -.444E+01 0.169E-13 0.166E-03 0.453E+01 0.837E-09 -.235E-03 0.370E-01 -.538E-10 -.202E-08 -.195E-06
|
|
0.104E-08 0.154E-03 0.130E+01 -.888E-14 -.137E-03 -.174E+01 0.236E-09 -.113E-03 0.486E+00 -.123E-08 -.159E-08 -.182E-07
|
|
-.250E-08 0.753E-03 -.192E+00 0.258E-13 -.929E-03 0.474E-01 0.339E-09 0.112E-03 0.117E+00 0.222E-08 -.129E-09 0.234E-06
|
|
-.298E-10 -.857E-03 0.646E+01 -.506E-13 0.893E-03 -.645E+01 0.328E-09 0.166E-03 -.143E+00 0.900E-10 0.275E-08 0.132E-07
|
|
-.807E-09 -.514E-04 -.444E+01 0.266E-13 0.959E-04 0.453E+01 0.114E-08 -.244E-03 0.370E-01 0.171E-09 -.192E-08 -.195E-06
|
|
0.124E-08 0.818E-05 0.130E+01 0.400E-13 0.261E-05 -.174E+01 0.110E-08 -.101E-03 0.486E+00 -.190E-08 -.696E-09 -.186E-07
|
|
-.134E-08 0.635E-03 -.192E+00 0.426E-13 -.812E-03 0.477E-01 0.506E-09 0.116E-03 0.117E+00 0.101E-08 0.173E-09 0.233E-06
|
|
-.182E-10 -.181E-03 0.646E+01 0.222E-13 0.265E-03 -.645E+01 0.313E-09 -.269E-04 -.143E+00 -.110E-09 0.367E-08 0.133E-07
|
|
0.118E-08 -.687E-04 -.444E+01 0.586E-13 0.107E-03 0.453E+01 0.572E-09 -.233E-03 0.370E-01 -.973E-09 -.295E-08 -.195E-06
|
|
0.195E-08 0.553E-04 0.130E+01 0.617E-13 -.365E-04 -.174E+01 0.476E-09 -.913E-04 0.486E+00 -.181E-08 -.176E-08 -.189E-07
|
|
-.126E-08 0.409E-03 -.192E+00 0.462E-13 -.578E-03 0.475E-01 0.881E-09 0.114E-03 0.117E+00 0.329E-10 0.113E-08 0.233E-06
|
|
-.527E-09 -.965E-03 0.646E+01 -.977E-14 0.102E-02 -.645E+01 0.635E-09 0.183E-03 -.143E+00 -.141E-09 0.271E-08 0.126E-07
|
|
0.655E-09 -.101E-03 -.444E+01 0.182E-13 0.137E-03 0.453E+01 0.949E-09 -.231E-03 0.370E-01 -.109E-08 -.457E-09 -.196E-06
|
|
0.222E-08 -.106E-03 0.130E+01 0.915E-15 0.131E-03 -.174E+01 0.795E-09 -.920E-04 0.486E+00 -.282E-08 0.371E-08 -.183E-07
|
|
-.280E-08 0.595E-03 -.192E+00 -.351E-13 -.778E-03 0.475E-01 0.143E-09 0.125E-03 0.117E+00 0.221E-08 0.297E-08 0.233E-06
|
|
-.132E-08 0.512E-03 0.646E+01 0.760E-13 -.414E-03 -.645E+01 0.255E-09 -.156E-03 -.143E+00 0.119E-08 0.245E-08 0.124E-07
|
|
0.140E-08 -.126E-03 -.444E+01 -.178E-13 0.166E-03 0.453E+01 0.872E-09 -.235E-03 0.370E-01 -.106E-08 -.218E-08 -.194E-06
|
|
0.310E-09 0.154E-03 0.130E+01 0.311E-13 -.137E-03 -.174E+01 0.632E-09 -.113E-03 0.486E+00 -.992E-09 -.225E-08 -.184E-07
|
|
-.214E-08 0.753E-03 -.192E+00 0.533E-13 -.929E-03 0.474E-01 0.224E-09 0.112E-03 0.117E+00 0.152E-08 -.523E-09 0.234E-06
|
|
-.223E-09 -.857E-03 0.646E+01 0.693E-13 0.893E-03 -.645E+01 0.375E-09 0.166E-03 -.143E+00 -.310E-09 0.277E-08 0.128E-07
|
|
0.121E-09 -.514E-04 -.444E+01 -.178E-14 0.959E-04 0.453E+01 0.118E-08 -.244E-03 0.370E-01 -.466E-09 -.188E-08 -.195E-06
|
|
0.159E-08 0.818E-05 0.130E+01 -.355E-13 0.261E-05 -.174E+01 0.737E-09 -.101E-03 0.486E+00 -.208E-08 0.310E-09 -.185E-07
|
|
-.220E-08 0.635E-03 -.192E+00 0.320E-13 -.812E-03 0.477E-01 0.396E-09 0.116E-03 0.117E+00 0.198E-08 0.121E-09 0.233E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
-.114E-07 -.146E-02 -.124E+02 -.119E-12 -.144E-13 0.889E-13 0.344E-07 -.939E-03 0.124E+02 -.116E-08 0.281E-07 0.811E-06
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.53617 0.000000 0.000100 -0.162071
|
|
1.54402 4.45720 7.57170 -0.000000 0.000099 0.157811
|
|
0.00000 0.00000 10.08827 -0.000000 0.000099 0.321943
|
|
0.00000 0.00001 5.07336 0.000000 -0.000152 -0.338865
|
|
0.00000 3.56576 2.53617 0.000000 0.000147 -0.162081
|
|
0.00000 1.78288 7.57170 -0.000000 0.000097 0.157803
|
|
1.54402 2.67433 10.08827 0.000000 0.000103 0.321935
|
|
1.54402 2.67434 5.07336 -0.000000 -0.000250 -0.338820
|
|
1.54402 6.24009 2.53617 0.000000 0.000178 -0.162075
|
|
1.54402 9.80585 7.57170 -0.000000 0.000095 0.157818
|
|
0.00000 5.34865 10.08827 0.000000 0.000106 0.321934
|
|
0.00000 5.34866 5.07336 0.000000 -0.000191 -0.338869
|
|
0.00000 8.91441 2.53617 0.000000 0.000150 -0.162083
|
|
0.00000 7.13153 7.57170 0.000000 0.000109 0.157809
|
|
1.54402 8.02298 10.08827 0.000000 0.000109 0.321941
|
|
1.54402 8.02299 5.07336 -0.000000 -0.000191 -0.338812
|
|
4.63208 0.89144 2.53617 -0.000000 0.000100 -0.162071
|
|
4.63208 4.45720 7.57170 -0.000000 0.000099 0.157811
|
|
3.08805 0.00000 10.08827 -0.000000 0.000099 0.321943
|
|
3.08805 0.00001 5.07336 -0.000000 -0.000152 -0.338865
|
|
3.08805 3.56576 2.53617 -0.000000 0.000147 -0.162081
|
|
3.08805 1.78288 7.57170 0.000000 0.000097 0.157803
|
|
4.63208 2.67433 10.08827 -0.000000 0.000103 0.321935
|
|
4.63208 2.67434 5.07336 0.000000 -0.000250 -0.338820
|
|
4.63208 6.24009 2.53617 -0.000000 0.000178 -0.162075
|
|
4.63208 9.80585 7.57170 0.000000 0.000095 0.157818
|
|
3.08805 5.34865 10.08827 -0.000000 0.000106 0.321934
|
|
3.08805 5.34866 5.07336 -0.000000 -0.000191 -0.338869
|
|
3.08805 8.91441 2.53617 -0.000000 0.000150 -0.162083
|
|
3.08805 7.13153 7.57170 -0.000000 0.000109 0.157809
|
|
4.63208 8.02298 10.08827 -0.000000 0.000109 0.321941
|
|
4.63208 8.02299 5.07336 -0.000000 -0.000191 -0.338812
|
|
7.72012 0.89144 2.53617 -0.000000 0.000100 -0.162071
|
|
7.72012 4.45720 7.57170 0.000000 0.000099 0.157811
|
|
6.17610 0.00000 10.08827 0.000000 0.000099 0.321943
|
|
6.17610 0.00001 5.07336 0.000000 -0.000152 -0.338865
|
|
6.17610 3.56576 2.53617 0.000000 0.000147 -0.162081
|
|
6.17610 1.78288 7.57170 -0.000000 0.000097 0.157803
|
|
7.72012 2.67433 10.08827 0.000000 0.000103 0.321935
|
|
7.72012 2.67434 5.07336 -0.000000 -0.000250 -0.338820
|
|
7.72012 6.24009 2.53617 0.000000 0.000178 -0.162075
|
|
7.72012 9.80585 7.57170 -0.000000 0.000095 0.157818
|
|
6.17610 5.34865 10.08827 0.000000 0.000106 0.321934
|
|
6.17610 5.34866 5.07336 -0.000000 -0.000191 -0.338869
|
|
6.17610 8.91441 2.53617 0.000000 0.000150 -0.162083
|
|
6.17610 7.13153 7.57170 0.000000 0.000109 0.157809
|
|
7.72012 8.02298 10.08827 0.000000 0.000109 0.321941
|
|
7.72012 8.02299 5.07336 0.000000 -0.000191 -0.338812
|
|
10.80818 0.89144 2.53617 -0.000000 0.000100 -0.162071
|
|
10.80818 4.45720 7.57170 -0.000000 0.000099 0.157811
|
|
9.26415 0.00000 10.08827 -0.000000 0.000099 0.321943
|
|
9.26415 0.00001 5.07336 -0.000000 -0.000152 -0.338865
|
|
9.26415 3.56576 2.53617 -0.000000 0.000147 -0.162081
|
|
9.26415 1.78288 7.57170 -0.000000 0.000097 0.157803
|
|
10.80818 2.67433 10.08827 -0.000000 0.000103 0.321935
|
|
10.80818 2.67434 5.07336 -0.000000 -0.000250 -0.338820
|
|
10.80818 6.24009 2.53617 0.000000 0.000178 -0.162075
|
|
10.80818 9.80585 7.57170 -0.000000 0.000095 0.157818
|
|
9.26415 5.34865 10.08827 -0.000000 0.000106 0.321934
|
|
9.26415 5.34866 5.07336 0.000000 -0.000191 -0.338869
|
|
9.26415 8.91441 2.53617 -0.000000 0.000150 -0.162083
|
|
9.26415 7.13153 7.57170 -0.000000 0.000109 0.157809
|
|
10.80818 8.02298 10.08827 0.000000 0.000109 0.321941
|
|
10.80818 8.02299 5.07336 -0.000000 -0.000191 -0.338812
|
|
1.54402 0.89144 4.44620 -0.000000 0.000076 -0.129681
|
|
1.54402 4.45721 9.46368 0.000000 -0.000176 0.134621
|
|
0.00000 0.00000 1.88856 -0.000000 -0.000054 0.043098
|
|
0.00000 10.69730 6.95339 -0.000000 -0.000036 -0.026847
|
|
0.00000 3.56576 4.44620 0.000000 0.000257 -0.129697
|
|
0.00000 1.78289 9.46368 0.000000 -0.000176 0.134619
|
|
1.54402 2.67433 1.88856 0.000000 -0.000048 0.043079
|
|
1.54402 2.67433 6.95339 -0.000000 -0.000039 -0.026845
|
|
1.54402 6.24010 4.44620 -0.000000 -0.000039 -0.129691
|
|
1.54402 9.80586 9.46368 0.000000 -0.000176 0.134617
|
|
0.00000 5.34865 1.88856 0.000000 -0.000077 0.043103
|
|
0.00000 5.34865 6.95339 -0.000000 -0.000046 -0.026850
|
|
0.00000 8.91441 4.44620 0.000000 0.000221 -0.129697
|
|
0.00000 7.13154 9.46368 0.000000 -0.000181 0.134619
|
|
1.54402 8.02298 1.88856 0.000000 -0.000071 0.043079
|
|
1.54402 8.02298 6.95339 -0.000000 -0.000043 -0.026845
|
|
4.63208 0.89144 4.44620 0.000000 0.000076 -0.129681
|
|
4.63208 4.45721 9.46368 0.000000 -0.000176 0.134621
|
|
3.08805 0.00000 1.88856 0.000000 -0.000054 0.043098
|
|
3.08805 10.69730 6.95339 -0.000000 -0.000036 -0.026847
|
|
3.08805 3.56576 4.44620 -0.000000 0.000257 -0.129697
|
|
3.08805 1.78289 9.46368 0.000000 -0.000176 0.134619
|
|
4.63208 2.67433 1.88856 -0.000000 -0.000048 0.043079
|
|
4.63208 2.67433 6.95339 -0.000000 -0.000039 -0.026845
|
|
4.63208 6.24010 4.44620 0.000000 -0.000039 -0.129691
|
|
4.63208 9.80586 9.46368 0.000000 -0.000176 0.134617
|
|
3.08805 5.34865 1.88856 -0.000000 -0.000077 0.043103
|
|
3.08805 5.34865 6.95339 -0.000000 -0.000046 -0.026850
|
|
3.08805 8.91441 4.44620 -0.000000 0.000221 -0.129697
|
|
3.08805 7.13154 9.46368 0.000000 -0.000181 0.134619
|
|
4.63208 8.02298 1.88856 0.000000 -0.000071 0.043079
|
|
4.63208 8.02298 6.95339 0.000000 -0.000043 -0.026845
|
|
7.72012 0.89144 4.44620 -0.000000 0.000076 -0.129681
|
|
7.72012 4.45721 9.46368 0.000000 -0.000176 0.134621
|
|
6.17610 0.00000 1.88856 -0.000000 -0.000054 0.043098
|
|
6.17610 10.69730 6.95339 -0.000000 -0.000036 -0.026847
|
|
6.17610 3.56576 4.44620 0.000000 0.000257 -0.129697
|
|
6.17610 1.78289 9.46368 0.000000 -0.000176 0.134619
|
|
7.72012 2.67433 1.88856 0.000000 -0.000048 0.043079
|
|
7.72012 2.67433 6.95339 -0.000000 -0.000039 -0.026845
|
|
7.72012 6.24010 4.44620 -0.000000 -0.000039 -0.129691
|
|
7.72012 9.80586 9.46368 0.000000 -0.000176 0.134617
|
|
6.17610 5.34865 1.88856 -0.000000 -0.000077 0.043103
|
|
6.17610 5.34865 6.95339 -0.000000 -0.000046 -0.026850
|
|
6.17610 8.91441 4.44620 0.000000 0.000221 -0.129697
|
|
6.17610 7.13154 9.46368 0.000000 -0.000181 0.134619
|
|
7.72012 8.02298 1.88856 0.000000 -0.000071 0.043079
|
|
7.72012 8.02298 6.95339 0.000000 -0.000043 -0.026845
|
|
10.80818 0.89144 4.44620 0.000000 0.000076 -0.129681
|
|
10.80818 4.45721 9.46368 0.000000 -0.000176 0.134621
|
|
9.26415 0.00000 1.88856 0.000000 -0.000054 0.043098
|
|
9.26415 10.69730 6.95339 -0.000000 -0.000036 -0.026847
|
|
9.26415 3.56576 4.44620 -0.000000 0.000257 -0.129697
|
|
9.26415 1.78289 9.46368 0.000000 -0.000176 0.134619
|
|
10.80818 2.67433 1.88856 0.000000 -0.000048 0.043079
|
|
10.80818 2.67433 6.95339 -0.000000 -0.000039 -0.026845
|
|
10.80818 6.24010 4.44620 -0.000000 -0.000039 -0.129691
|
|
10.80818 9.80586 9.46368 0.000000 -0.000176 0.134617
|
|
9.26415 5.34865 1.88856 -0.000000 -0.000077 0.043103
|
|
9.26415 5.34865 6.95339 -0.000000 -0.000046 -0.026850
|
|
9.26415 8.91441 4.44620 -0.000000 0.000221 -0.129697
|
|
9.26415 7.13154 9.46368 0.000000 -0.000181 0.134619
|
|
10.80818 8.02298 1.88856 0.000000 -0.000071 0.043079
|
|
10.80818 8.02298 6.95339 0.000000 -0.000043 -0.026845
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000000 -0.002403 0.000976
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.08568097 eV
|
|
|
|
energy without entropy= -964.08568097 energy(sigma->0) = -964.08568097
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.2516: real time 0.2519
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
0.69399 -0.00000 0.00000
|
|
0.00000 0.67137 0.00028
|
|
0.00000 0.00028 1.00103
|
|
FORCES: max atom, RMS 0.338869 0.195944
|
|
FORCE total and by dimension 2.216848 0.338869
|
|
Stress total and by dimension 1.390836 1.001031
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 573.5042: real time 574.0910
|
|
LRDIAG: cpu time 8.7957: real time 8.8019
|
|
LRDIIS: cpu time 43.3588: real time 43.4099
|
|
--------------------------------------------
|
|
LOOP: cpu time 625.6590: real time 626.3030
|
|
|
|
free energy TOTEN = -2811.92473601 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 578.2510: real time 579.3570
|
|
LRDIAG: cpu time 8.3883: real time 8.3991
|
|
LRDIIS: cpu time 27.8188: real time 27.8787
|
|
--------------------------------------------
|
|
LOOP: cpu time 614.4581: real time 615.6349
|
|
|
|
free energy TOTEN = -1861.42275145 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 577.2978: real time 578.3000
|
|
LRDIAG: cpu time 5.9337: real time 5.9367
|
|
LRDIIS: cpu time 28.2959: real time 28.3301
|
|
--------------------------------------------
|
|
LOOP: cpu time 611.5274: real time 612.5668
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free energy TOTEN = -1865.43819152 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 4) ---------------------------------------
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LRDIAG: cpu time 5.3775: real time 5.3788
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LRDIIS: cpu time 29.4131: real time 29.4505
|
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--------------------------------------------
|
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LOOP: cpu time 34.7906: real time 34.8294
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free energy TOTEN = -1865.63354713 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 5) ---------------------------------------
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LRDIAG: cpu time 5.5426: real time 5.5449
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LRDIIS: cpu time 30.2651: real time 30.3102
|
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--------------------------------------------
|
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LOOP: cpu time 35.8077: real time 35.8550
|
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free energy TOTEN = -1865.64400261 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 6) ---------------------------------------
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LRDIAG: cpu time 6.1086: real time 6.1167
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LRDIIS: cpu time 32.0833: real time 32.1415
|
|
--------------------------------------------
|
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LOOP: cpu time 38.1919: real time 38.2582
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|
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free energy TOTEN = -1865.64459769 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 7) ---------------------------------------
|
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LRDIAG: cpu time 5.3402: real time 5.3449
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LRDIIS: cpu time 33.6813: real time 33.7285
|
|
--------------------------------------------
|
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LOOP: cpu time 39.0216: real time 39.0734
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|
free energy TOTEN = -1865.64409144 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 8) ---------------------------------------
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LRDIAG: cpu time 5.5320: real time 5.5343
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LRDIIS: cpu time 35.1318: real time 35.1754
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.6638: real time 40.7096
|
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|
free energy TOTEN = -1865.64453120 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 9) ---------------------------------------
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LRDIAG: cpu time 5.5508: real time 5.5540
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LRDIIS: cpu time 37.3998: real time 37.4457
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|
--------------------------------------------
|
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LOOP: cpu time 42.9506: real time 42.9997
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|
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|
free energy TOTEN = -1865.64411397 eV
|
|
---------------------------------------------------
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|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
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|
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--------------------------------------------------------------------------------------------------------
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Linear response G [H, r] |phi>, progress :
|
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Direction: 2
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----------------------------------------- Iteration 2( 1) ---------------------------------------
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HAMIL1: cpu time 588.6803: real time 589.6380
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LRDIAG: cpu time 8.4718: real time 8.4838
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LRDIIS: cpu time 43.2485: real time 43.3183
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--------------------------------------------
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LOOP: cpu time 640.4009: real time 641.4402
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free energy TOTEN = -2683.49304839 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 2) ---------------------------------------
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HAMIL1: cpu time 583.7782: real time 584.5157
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LRDIAG: cpu time 8.1209: real time 8.1224
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LRDIIS: cpu time 27.5575: real time 27.5954
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--------------------------------------------
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LOOP: cpu time 619.4565: real time 620.2335
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free energy TOTEN = -1860.70943542 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 3) ---------------------------------------
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HAMIL1: cpu time 581.3172: real time 581.8783
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LRDIAG: cpu time 5.6110: real time 5.6178
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LRDIIS: cpu time 28.9132: real time 28.9787
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--------------------------------------------
|
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LOOP: cpu time 615.8415: real time 616.4748
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free energy TOTEN = -1864.94405702 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 4) ---------------------------------------
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LRDIAG: cpu time 5.7155: real time 5.7220
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LRDIIS: cpu time 30.0085: real time 30.0669
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--------------------------------------------
|
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LOOP: cpu time 35.7240: real time 35.7889
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free energy TOTEN = -1865.23960775 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 5) ---------------------------------------
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LRDIAG: cpu time 5.5931: real time 5.5962
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LRDIIS: cpu time 30.8640: real time 30.9129
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--------------------------------------------
|
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LOOP: cpu time 36.4570: real time 36.5089
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free energy TOTEN = -1865.27438097 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 6) ---------------------------------------
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LRDIAG: cpu time 5.7674: real time 5.7694
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LRDIIS: cpu time 32.2359: real time 32.2870
|
|
--------------------------------------------
|
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LOOP: cpu time 38.0033: real time 38.0565
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free energy TOTEN = -1865.28157524 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 7) ---------------------------------------
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LRDIAG: cpu time 5.6809: real time 5.6829
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LRDIIS: cpu time 34.4877: real time 34.5404
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.1687: real time 40.2234
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free energy TOTEN = -1865.28302367 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 8) ---------------------------------------
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LRDIAG: cpu time 5.5888: real time 5.5906
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LRDIIS: cpu time 35.8961: real time 35.9528
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.4849: real time 41.5434
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|
free energy TOTEN = -1865.28316897 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 9) ---------------------------------------
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LRDIAG: cpu time 5.7422: real time 5.7448
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LRDIIS: cpu time 37.2903: real time 37.3469
|
|
--------------------------------------------
|
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LOOP: cpu time 43.0325: real time 43.0919
|
|
|
|
free energy TOTEN = -1865.28329752 eV
|
|
---------------------------------------------------
|
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|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
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|
|
--------------------------------------------------------------------------------------------------------
|
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Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
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|
----------------------------------------- Iteration 3( 1) ---------------------------------------
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HAMIL1: cpu time 594.2276: real time 594.8424
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LRDIAG: cpu time 8.4309: real time 8.4321
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LRDIIS: cpu time 44.2714: real time 44.3115
|
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--------------------------------------------
|
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LOOP: cpu time 646.9301: real time 647.5863
|
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free energy TOTEN = -2802.01510291 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 3( 2) ---------------------------------------
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|
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HAMIL1: cpu time 565.3482: real time 566.2555
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LRDIAG: cpu time 8.6323: real time 8.6425
|
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LRDIIS: cpu time 27.2220: real time 27.2609
|
|
--------------------------------------------
|
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LOOP: cpu time 601.2024: real time 602.1588
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|
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|
free energy TOTEN = -1859.03012270 eV
|
|
---------------------------------------------------
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|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
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|
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HAMIL1: cpu time 804.7682: real time 806.4532
|
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LRDIAG: cpu time 5.5444: real time 5.5530
|
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LRDIIS: cpu time 28.5502: real time 28.5980
|
|
--------------------------------------------
|
|
LOOP: cpu time 838.8629: real time 840.6043
|
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|
|
free energy TOTEN = -1863.34256382 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 3( 4) ---------------------------------------
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LRDIAG: cpu time 5.5570: real time 5.5601
|
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LRDIIS: cpu time 29.5700: real time 29.6167
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.1270: real time 35.1768
|
|
|
|
free energy TOTEN = -1863.50245191 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 3( 5) ---------------------------------------
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|
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LRDIAG: cpu time 5.5125: real time 5.5167
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LRDIIS: cpu time 30.7366: real time 30.7933
|
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--------------------------------------------
|
|
LOOP: cpu time 36.2492: real time 36.3101
|
|
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|
free energy TOTEN = -1863.51101803 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 3( 6) ---------------------------------------
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|
|
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LRDIAG: cpu time 5.6699: real time 5.6739
|
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LRDIIS: cpu time 32.4499: real time 32.5031
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.1198: real time 38.1770
|
|
|
|
free energy TOTEN = -1863.51246459 eV
|
|
---------------------------------------------------
|
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|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
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|
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LRDIAG: cpu time 5.7774: real time 5.7797
|
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LRDIIS: cpu time 34.5234: real time 34.5838
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.3007: real time 40.3635
|
|
|
|
free energy TOTEN = -1863.50630904 eV
|
|
---------------------------------------------------
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|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
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|
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LRDIAG: cpu time 5.8012: real time 5.8040
|
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LRDIIS: cpu time 35.5865: real time 35.6380
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.3878: real time 41.4421
|
|
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|
free energy TOTEN = -1863.51326967 eV
|
|
---------------------------------------------------
|
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|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
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|
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LRDIAG: cpu time 5.7162: real time 5.7197
|
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LRDIIS: cpu time 37.5338: real time 37.5978
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.2500: real time 43.3175
|
|
|
|
free energy TOTEN = -1863.51119219 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
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|
|
|
POT+DIJ: cpu time 5.1402: real time 5.1490
|
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HAMIL1: cpu time 13.0570: real time 13.0811
|
|
LRDIAG: cpu time 6.0473: real time 6.0550
|
|
LRDIIS: cpu time 32.3188: real time 32.3915
|
|
LRDIAG: cpu time 8.9062: real time 8.9157
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.4698: real time 65.5928
|
|
|
|
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 = -22.48152207
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48152207 eV
|
|
|
|
energy without entropy = -22.48152207
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0743: real time 5.0796
|
|
HAMIL1: cpu time 12.7052: real time 12.7228
|
|
LRDIAG: cpu time 6.2658: real time 6.2693
|
|
LRDIIS: cpu time 28.2390: real time 28.2676
|
|
LRDIAG: cpu time 8.8793: real time 8.8806
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.1640: real time 61.2202
|
|
|
|
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 = -23.07185118
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07185118 eV
|
|
|
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energy without entropy = -23.07185118
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1527: real time 5.1599
|
|
HAMIL1: cpu time 13.0798: real time 13.0924
|
|
LRDIAG: cpu time 5.8514: real time 5.8538
|
|
LRDIIS: cpu time 29.2197: real time 29.2559
|
|
LRDIAG: cpu time 5.6681: real time 5.6688
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.9721: real time 59.0312
|
|
|
|
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 = -23.08102902
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08102902 eV
|
|
|
|
energy without entropy = -23.08102902
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1152: real time 5.1188
|
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HAMIL1: cpu time 13.1122: real time 13.1265
|
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LRDIAG: cpu time 6.1700: real time 6.1723
|
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LRDIIS: cpu time 29.6776: real time 29.7116
|
|
LRDIAG: cpu time 5.7761: real time 5.7771
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.8513: real time 59.9065
|
|
|
|
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 = -23.08143235
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08143235 eV
|
|
|
|
energy without entropy = -23.08143235
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1600: real time 5.1651
|
|
HAMIL1: cpu time 13.1023: real time 13.1161
|
|
LRDIAG: cpu time 6.1630: real time 6.1651
|
|
LRDIIS: cpu time 30.3812: real time 30.4194
|
|
LRDIAG: cpu time 5.7850: real time 5.7870
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.5918: real time 60.6530
|
|
|
|
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 = -23.08146123
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08146123 eV
|
|
|
|
energy without entropy = -23.08146123
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6033: real time 4.6091
|
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HAMIL1: cpu time 13.1243: real time 13.1376
|
|
LRDIAG: cpu time 6.1835: real time 6.1924
|
|
LRDIIS: cpu time 31.3486: real time 31.3926
|
|
LRDIAG: cpu time 5.8858: real time 5.8862
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.1457: real time 61.2182
|
|
|
|
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 = -23.08146319
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08146319 eV
|
|
|
|
energy without entropy = -23.08146319
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3388: real time 4.3409
|
|
HAMIL1: cpu time 12.8066: real time 12.8155
|
|
LRDIAG: cpu time 5.8986: real time 5.8994
|
|
LRDIIS: cpu time 31.3750: real time 31.4031
|
|
LRDIAG: cpu time 5.5596: real time 5.5616
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.9788: real time 60.0207
|
|
|
|
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 = -23.08146347
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08146347 eV
|
|
|
|
energy without entropy = -23.08146347
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5772: real time 4.5806
|
|
HAMIL1: cpu time 12.2836: real time 12.2903
|
|
LRDIAG: cpu time 5.9061: real time 5.9048
|
|
LRDIIS: cpu time 31.5229: real time 31.5407
|
|
LRDIAG: cpu time 5.6962: real time 5.6953
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.9863: real time 60.0121
|
|
|
|
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 = -23.08146445
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08146445 eV
|
|
|
|
energy without entropy = -23.08146445
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1267: real time 5.1338
|
|
HAMIL1: cpu time 12.9889: real time 13.0004
|
|
LRDIAG: cpu time 6.1958: real time 6.1978
|
|
LRDIIS: cpu time 32.5479: real time 32.5873
|
|
LRDIAG: cpu time 5.7918: real time 5.7919
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.6515: real time 62.7116
|
|
|
|
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 = -23.08146470
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08146470 eV
|
|
|
|
energy without entropy = -23.08146470
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.161 -0.000 -0.000
|
|
dielectric tensor component 1 : 7.253 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
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POT+DIJ: cpu time 5.1933: real time 5.1970
|
|
HAMIL1: cpu time 13.0761: real time 13.0878
|
|
LRDIAG: cpu time 6.1758: real time 6.1799
|
|
LRDIIS: cpu time 32.3794: real time 32.4192
|
|
LRDIAG: cpu time 8.8678: real time 8.8730
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.6927: real time 65.7572
|
|
|
|
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 = -22.47424262
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47424262 eV
|
|
|
|
energy without entropy = -22.47424262
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1101: real time 5.1145
|
|
HAMIL1: cpu time 13.0802: real time 13.0934
|
|
LRDIAG: cpu time 6.1783: real time 6.1818
|
|
LRDIIS: cpu time 28.6230: real time 28.6574
|
|
LRDIAG: cpu time 8.8726: real time 8.8844
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.8645: real time 61.9318
|
|
|
|
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 = -23.05792784
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05792784 eV
|
|
|
|
energy without entropy = -23.05792784
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8099: real time 4.8172
|
|
HAMIL1: cpu time 13.6996: real time 13.7148
|
|
LRDIAG: cpu time 6.1268: real time 6.1276
|
|
LRDIIS: cpu time 28.8997: real time 28.9119
|
|
LRDIAG: cpu time 5.7659: real time 5.7661
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.3020: real time 59.3378
|
|
|
|
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 = -23.06699742
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06699742 eV
|
|
|
|
energy without entropy = -23.06699742
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2134: real time 4.2214
|
|
HAMIL1: cpu time 12.9088: real time 12.9151
|
|
LRDIAG: cpu time 6.4857: real time 6.4867
|
|
LRDIIS: cpu time 29.2370: real time 29.2503
|
|
LRDIAG: cpu time 5.7437: real time 5.7411
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.5889: real time 58.6148
|
|
|
|
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 = -23.06740536
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06740536 eV
|
|
|
|
energy without entropy = -23.06740536
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.2904: real time 5.2923
|
|
HAMIL1: cpu time 12.2591: real time 12.2658
|
|
LRDIAG: cpu time 6.6742: real time 6.6761
|
|
LRDIIS: cpu time 30.3901: real time 30.4173
|
|
LRDIAG: cpu time 5.7242: real time 5.7247
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.3383: real time 60.3766
|
|
|
|
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 = -23.06743525
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06743525 eV
|
|
|
|
energy without entropy = -23.06743525
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0889: real time 5.0917
|
|
HAMIL1: cpu time 13.1084: real time 13.1218
|
|
LRDIAG: cpu time 6.3210: real time 6.3227
|
|
LRDIIS: cpu time 31.0240: real time 31.0593
|
|
LRDIAG: cpu time 6.4095: real time 6.4120
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.9521: real time 62.0077
|
|
|
|
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 = -23.06743724
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06743724 eV
|
|
|
|
energy without entropy = -23.06743724
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.4918: real time 5.4988
|
|
HAMIL1: cpu time 13.6374: real time 13.6515
|
|
LRDIAG: cpu time 6.3888: real time 6.4026
|
|
LRDIIS: cpu time 31.7890: real time 31.8260
|
|
LRDIAG: cpu time 5.5730: real time 5.5745
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.8802: real time 62.9536
|
|
|
|
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 = -23.06743744
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06743744 eV
|
|
|
|
energy without entropy = -23.06743744
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7040: real time 4.7110
|
|
HAMIL1: cpu time 13.4324: real time 13.4505
|
|
LRDIAG: cpu time 6.2002: real time 6.2050
|
|
LRDIIS: cpu time 31.9044: real time 31.9353
|
|
LRDIAG: cpu time 5.8514: real time 5.8580
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.0928: real time 62.1602
|
|
|
|
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 = -23.06743852
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06743852 eV
|
|
|
|
energy without entropy = -23.06743852
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.133 0.000
|
|
dielectric tensor component 2 : 0.000 7.249 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2983: real time 4.3015
|
|
HAMIL1: cpu time 13.5123: real time 13.5222
|
|
LRDIAG: cpu time 6.4329: real time 6.4358
|
|
LRDIIS: cpu time 31.9105: real time 31.9257
|
|
LRDIAG: cpu time 8.9996: real time 8.9998
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.1537: real time 65.1853
|
|
|
|
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 = -23.42885378
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42885378 eV
|
|
|
|
energy without entropy = -23.42885378
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2244: real time 4.2278
|
|
HAMIL1: cpu time 12.5418: real time 12.5473
|
|
LRDIAG: cpu time 6.3770: real time 6.3840
|
|
LRDIIS: cpu time 29.0107: real time 29.0235
|
|
LRDIAG: cpu time 9.2202: real time 9.2205
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.3743: real time 61.4033
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.14719647
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14719647 eV
|
|
|
|
energy without entropy = -24.14719647
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6361: real time 4.6385
|
|
HAMIL1: cpu time 13.0710: real time 13.0799
|
|
LRDIAG: cpu time 6.4756: real time 6.4821
|
|
LRDIIS: cpu time 28.9231: real time 28.9393
|
|
LRDIAG: cpu time 5.7843: real time 5.7869
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.8904: real time 58.9269
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15812818
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15812818 eV
|
|
|
|
energy without entropy = -24.15812818
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5215: real time 4.5232
|
|
HAMIL1: cpu time 12.9580: real time 12.9644
|
|
LRDIAG: cpu time 6.4059: real time 6.4086
|
|
LRDIIS: cpu time 29.6525: real time 29.6931
|
|
LRDIAG: cpu time 5.8484: real time 5.8470
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.3867: real time 59.4367
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15854464
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15854464 eV
|
|
|
|
energy without entropy = -24.15854464
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.6339: real time 5.6364
|
|
HAMIL1: cpu time 12.9295: real time 12.9354
|
|
LRDIAG: cpu time 5.8177: real time 5.8173
|
|
LRDIIS: cpu time 29.9133: real time 29.9300
|
|
LRDIAG: cpu time 5.5687: real time 5.5691
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.8636: real time 59.8887
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15857140
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15857140 eV
|
|
|
|
energy without entropy = -24.15857140
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1797: real time 5.1828
|
|
HAMIL1: cpu time 13.3900: real time 13.3971
|
|
LRDIAG: cpu time 6.1631: real time 6.1613
|
|
LRDIIS: cpu time 31.3915: real time 31.4134
|
|
LRDIAG: cpu time 5.8983: real time 5.8971
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.0230: real time 62.0521
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15857322
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15857322 eV
|
|
|
|
energy without entropy = -24.15857322
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.5547: real time 5.5580
|
|
HAMIL1: cpu time 12.9183: real time 12.9318
|
|
LRDIAG: cpu time 6.5526: real time 6.5551
|
|
LRDIIS: cpu time 32.1288: real time 32.1450
|
|
LRDIAG: cpu time 5.7953: real time 5.7954
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.9499: real time 62.9857
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15857420
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15857420 eV
|
|
|
|
energy without entropy = -24.15857420
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3733: real time 5.3773
|
|
HAMIL1: cpu time 13.2545: real time 13.2672
|
|
LRDIAG: cpu time 6.3132: real time 6.3177
|
|
LRDIIS: cpu time 32.1328: real time 32.1536
|
|
LRDIAG: cpu time 5.7767: real time 5.7756
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.8507: real time 62.8918
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15857510
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15857510 eV
|
|
|
|
energy without entropy = -24.15857510
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.000 48.315
|
|
dielectric tensor component 3 : -0.000 0.000 7.545
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.252918 0.000007 -0.000058
|
|
-0.000000 7.249135 0.000006
|
|
-0.000044 0.000030 7.544599
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7312: real time 4.7355
|
|
HAMIL1: cpu time 13.5314: real time 13.5447
|
|
LRDIAG: cpu time 6.4395: real time 6.4424
|
|
LRDIIS: cpu time 31.8871: real time 31.9037
|
|
LRDIAG: cpu time 8.4860: real time 8.4841
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.0755: real time 65.1106
|
|
|
|
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 = -22.48152207
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48152207 eV
|
|
|
|
energy without entropy = -22.48152207
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7406: real time 3.7430
|
|
HAMIL1: cpu time 12.2444: real time 12.2530
|
|
LRDIAG: cpu time 5.6661: real time 5.6670
|
|
LRDIIS: cpu time 27.6636: real time 27.6748
|
|
LRDIAG: cpu time 8.4768: real time 8.4754
|
|
MIXING: cpu time 0.0455: real time 0.0457
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.8647: real time 62.8856
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69589E+00 rms(broyden)= 0.69578E+00
|
|
rms(prec ) = 0.82032E+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 = -23.07185118
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07185118 eV
|
|
|
|
energy without entropy = -23.07185118
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.4708: real time 3.4728
|
|
HAMIL1: cpu time 12.0854: real time 12.0910
|
|
LRDIAG: cpu time 5.9248: real time 5.9257
|
|
LRDIIS: cpu time 28.0338: real time 28.0479
|
|
LRDIAG: cpu time 5.6585: real time 5.6575
|
|
MIXING: cpu time 0.0647: real time 0.0648
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.0677: real time 60.0872
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41094E+00 rms(broyden)= 0.41094E+00
|
|
rms(prec ) = 0.47816E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3589
|
|
2.3589
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43837351
|
|
-V(xc)+E(xc) XCENC = 0.25236651
|
|
PAW double counting = 1.95123997 -1.94908088
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23794315
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.42179106 eV
|
|
|
|
energy without entropy = -22.42179106
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6249: real time 4.6256
|
|
HAMIL1: cpu time 12.3170: real time 12.3189
|
|
LRDIAG: cpu time 5.7986: real time 5.7988
|
|
LRDIIS: cpu time 28.4080: real time 28.4212
|
|
LRDIAG: cpu time 5.3455: real time 5.3452
|
|
MIXING: cpu time 0.0639: real time 0.0638
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.3966: real time 61.4126
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64079E-01 rms(broyden)= 0.64077E-01
|
|
rms(prec ) = 0.72801E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2195
|
|
2.0628 2.3761
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33035634
|
|
-V(xc)+E(xc) XCENC = 1.41723817
|
|
PAW double counting = 10.44172259 -10.42839969
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.43086663
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.33066191 eV
|
|
|
|
energy without entropy = -22.33066191
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3762: real time 4.3791
|
|
HAMIL1: cpu time 12.3821: real time 12.3844
|
|
LRDIAG: cpu time 5.9751: real time 5.9746
|
|
LRDIIS: cpu time 28.4462: real time 28.4565
|
|
LRDIAG: cpu time 5.7507: real time 5.7507
|
|
MIXING: cpu time 0.0598: real time 0.0600
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.7985: real time 61.8164
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76522E-02 rms(broyden)= 0.76512E-02
|
|
rms(prec ) = 0.83606E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0219
|
|
1.5005 2.4726 2.0924
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40556660
|
|
-V(xc)+E(xc) XCENC = 1.54804474
|
|
PAW double counting = 10.34786645 -10.33238571
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52457016
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36661127 eV
|
|
|
|
energy without entropy = -22.36661127
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9643: real time 3.9700
|
|
HAMIL1: cpu time 13.1705: real time 13.1822
|
|
LRDIAG: cpu time 6.3992: real time 6.3993
|
|
LRDIIS: cpu time 29.8836: real time 29.8938
|
|
LRDIAG: cpu time 5.9475: real time 5.9499
|
|
MIXING: cpu time 0.1201: real time 0.1202
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.4923: real time 64.5271
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37120E-02 rms(broyden)= 0.37117E-02
|
|
rms(prec ) = 0.39834E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1196
|
|
1.0575 3.0500 1.8667 2.5041
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41866690
|
|
-V(xc)+E(xc) XCENC = 1.56205201
|
|
PAW double counting = 10.14524430 -10.12980298
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53053685
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37171041 eV
|
|
|
|
energy without entropy = -22.37171041
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.7120: real time 5.7175
|
|
HAMIL1: cpu time 12.2792: real time 12.2959
|
|
LRDIAG: cpu time 6.5945: real time 6.6018
|
|
LRDIIS: cpu time 29.5011: real time 29.5440
|
|
LRDIAG: cpu time 5.4190: real time 5.4225
|
|
MIXING: cpu time 0.0749: real time 0.0750
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.0869: real time 65.1691
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76978E-03 rms(broyden)= 0.76966E-03
|
|
rms(prec ) = 0.90502E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8671
|
|
2.8467 2.4397 1.9716 1.1581 0.9196
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42191736
|
|
-V(xc)+E(xc) XCENC = 1.56842941
|
|
PAW double counting = 9.94288469 -9.92753726
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53700871
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37514922 eV
|
|
|
|
energy without entropy = -22.37514922
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9215: real time 4.9300
|
|
HAMIL1: cpu time 13.5549: real time 13.5703
|
|
LRDIAG: cpu time 5.7414: real time 5.7478
|
|
LRDIIS: cpu time 30.0283: real time 30.0720
|
|
LRDIAG: cpu time 5.4119: real time 5.4166
|
|
MIXING: cpu time 0.0586: real time 0.0586
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.5674: real time 64.6518
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20156E-03 rms(broyden)= 0.20152E-03
|
|
rms(prec ) = 0.23563E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8891
|
|
2.9065 2.4522 2.0120 2.0120 0.9759 0.9759
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42457410
|
|
-V(xc)+E(xc) XCENC = 1.56912739
|
|
PAW double counting = 9.96853838 -9.95318230
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53489714
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37498776 eV
|
|
|
|
energy without entropy = -22.37498776
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9452: real time 4.9516
|
|
HAMIL1: cpu time 12.6219: real time 12.6377
|
|
LRDIAG: cpu time 5.9806: real time 5.9886
|
|
LRDIIS: cpu time 31.1957: real time 31.2409
|
|
LRDIAG: cpu time 5.7319: real time 5.7357
|
|
MIXING: cpu time 0.0488: real time 0.0489
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.7142: real time 65.8000
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.42425E-04 rms(broyden)= 0.42414E-04
|
|
rms(prec ) = 0.48046E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8233
|
|
2.8868 2.5032 2.3206 1.9127 1.1931 1.0187 0.9281
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415855
|
|
-V(xc)+E(xc) XCENC = 1.56909727
|
|
PAW double counting = 9.97098467 -9.95561844
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53535288
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37504794 eV
|
|
|
|
energy without entropy = -22.37504794
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2315: real time 4.2386
|
|
HAMIL1: cpu time 12.4477: real time 12.4662
|
|
LRDIAG: cpu time 6.2540: real time 6.2627
|
|
LRDIIS: cpu time 32.9453: real time 32.9952
|
|
LRDIAG: cpu time 6.2474: real time 6.2536
|
|
MIXING: cpu time 0.0662: real time 0.0663
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.3049: real time 67.4008
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19590E-04 rms(broyden)= 0.19589E-04
|
|
rms(prec ) = 0.21126E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8808
|
|
2.9362 2.7200 2.4520 2.1536 1.8711 1.0053 0.9541 0.9541
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415991
|
|
-V(xc)+E(xc) XCENC = 1.56907343
|
|
PAW double counting = 9.97095132 -9.95558592
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53533122
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37505229 eV
|
|
|
|
energy without entropy = -22.37505229
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9673: real time 4.9748
|
|
HAMIL1: cpu time 12.3974: real time 12.4152
|
|
LRDIAG: cpu time 5.7452: real time 5.7521
|
|
LRDIIS: cpu time 33.3794: real time 33.4289
|
|
LRDIAG: cpu time 5.4189: real time 5.4248
|
|
MIXING: cpu time 0.0679: real time 0.0681
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.8028: real time 66.8948
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62357E-05 rms(broyden)= 0.62352E-05
|
|
rms(prec ) = 0.75399E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7878
|
|
2.9239 2.7478 2.4471 2.1441 1.9111 1.0476 1.0476 0.9469 0.8738
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42414308
|
|
-V(xc)+E(xc) XCENC = 1.56907881
|
|
PAW double counting = 9.97205971 -9.95669311
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53535737
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37505504 eV
|
|
|
|
energy without entropy = -22.37505504
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1407: real time 5.1473
|
|
HAMIL1: cpu time 13.7781: real time 13.7994
|
|
LRDIAG: cpu time 5.9126: real time 5.9192
|
|
LRDIIS: cpu time 35.3542: real time 35.4088
|
|
LRDIAG: cpu time 5.7273: real time 5.7345
|
|
MIXING: cpu time 0.0615: real time 0.0616
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.8074: real time 70.9079
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13522E-05 rms(broyden)= 0.13518E-05
|
|
rms(prec ) = 0.15189E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7291
|
|
2.9338 2.7293 2.4457 2.1553 1.8945 1.2203 1.1293 0.9387 0.9387 0.9050
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415145
|
|
-V(xc)+E(xc) XCENC = 1.56907937
|
|
PAW double counting = 9.97200367 -9.95663730
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53534925
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37505496 eV
|
|
|
|
energy without entropy = -22.37505496
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2633: real time 4.2688
|
|
HAMIL1: cpu time 12.1836: real time 12.2007
|
|
LRDIAG: cpu time 5.9217: real time 5.9274
|
|
LRDIIS: cpu time 36.1574: real time 36.2129
|
|
LRDIAG: cpu time 5.3585: real time 5.3636
|
|
MIXING: cpu time 0.0768: real time 0.0768
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.8309: real time 68.9240
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10558E-05 rms(broyden)= 0.10557E-05
|
|
rms(prec ) = 0.12344E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6849
|
|
2.9458 2.7312 2.4446 2.1716 1.8710 1.7438 1.0897 0.9684 0.9684 0.9138
|
|
0.6854
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415265
|
|
-V(xc)+E(xc) XCENC = 1.56907991
|
|
PAW double counting = 9.97199970 -9.95663333
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53534871
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37505509 eV
|
|
|
|
energy without entropy = -22.37505509
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6530: real time 4.6612
|
|
HAMIL1: cpu time 12.6418: real time 12.6650
|
|
LRDIAG: cpu time 5.8869: real time 5.8971
|
|
LRDIIS: cpu time 36.9211: real time 36.9806
|
|
LRDIAG: cpu time 5.6451: real time 5.6519
|
|
MIXING: cpu time 0.0766: real time 0.0768
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.8810: real time 70.9971
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46798E-06 rms(broyden)= 0.46789E-06
|
|
rms(prec ) = 0.51505E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6297
|
|
2.9446 2.7446 2.4346 2.2319 1.8989 1.8989 1.0769 0.9692 0.9692 0.9182
|
|
0.7940 0.6750
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415386
|
|
-V(xc)+E(xc) XCENC = 1.56908014
|
|
PAW double counting = 9.97199594 -9.95662962
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53534764
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37505504 eV
|
|
|
|
energy without entropy = -22.37505504
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.351 -0.000 -0.000
|
|
dielectric tensor component 1 : 7.008 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0347: real time 0.0348
|
|
FORNL : cpu time 15.6437: real time 15.6514
|
|
STRESS: cpu time 25.4702: real time 25.5065
|
|
FORCOR: cpu time 0.0710: real time 0.0711
|
|
OFIELD: cpu time 0.0133: real time 0.0133
|
|
FORLOC: cpu time 0.0352: real time 0.0353
|
|
FORNL : cpu time 15.6392: real time 15.6471
|
|
STRESS: cpu time 25.2354: real time 25.2791
|
|
FORCOR: cpu time 0.0651: real time 0.0652
|
|
OFIELD: cpu time 0.0054: real time 0.0054
|
|
FORNLD: cpu time 832.8581: real time 834.3952
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00139 -0.14053 48.57869 ( -0.00002 -0.00505 1.91301)
|
|
-0.14061 0.00031 -0.00051 ( -0.00505 -0.00002 -0.00000)
|
|
48.57874 -0.00049 0.00028 ( 1.91301 -0.00000 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00002 -0.00169 0.58263
|
|
-0.00169 0.00000 -0.00001
|
|
0.58263 -0.00001 0.00000
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.53617 2.65806 -0.00006 0.00007 ( 0.21269 4.00000)
|
|
1.54402 4.45720 7.57170 2.68203 -0.00005 -0.00006 ( 0.21299 4.00000)
|
|
0.00000 0.00000 10.08827 2.67746 -0.00001 -0.00002 ( 0.21264 4.00000)
|
|
0.00000 0.00001 5.07336 2.67751 0.00004 0.00002 ( 0.21292 4.00000)
|
|
0.00000 3.56576 2.53617 2.65805 -0.00003 0.00001 ( 0.21269 4.00000)
|
|
0.00000 1.78288 7.57170 2.68196 -0.00000 -0.00006 ( 0.21299 4.00000)
|
|
1.54402 2.67433 10.08827 2.67748 -0.00003 0.00001 ( 0.21264 4.00000)
|
|
1.54402 2.67434 5.07336 2.67757 -0.00003 -0.00001 ( 0.21292 4.00000)
|
|
1.54402 6.24009 2.53617 2.65806 -0.00001 0.00001 ( 0.21269 4.00000)
|
|
1.54402 9.80585 7.57170 2.68203 0.00000 0.00002 ( 0.21299 4.00000)
|
|
0.00000 5.34865 10.08827 2.67746 0.00001 0.00003 ( 0.21264 4.00000)
|
|
0.00000 5.34866 5.07336 2.67750 0.00004 0.00007 ( 0.21292 4.00000)
|
|
0.00000 8.91441 2.53617 2.65805 0.00003 -0.00002 ( 0.21269 4.00000)
|
|
0.00000 7.13153 7.57170 2.68196 -0.00005 -0.00005 ( 0.21299 4.00000)
|
|
1.54402 8.02298 10.08827 2.67748 -0.00001 -0.00001 ( 0.21264 4.00000)
|
|
1.54402 8.02299 5.07336 2.67755 0.00003 -0.00005 ( 0.21292 4.00000)
|
|
4.63208 0.89144 2.53617 2.65807 -0.00003 0.00004 ( 0.21269 4.00000)
|
|
4.63208 4.45720 7.57170 2.68202 -0.00002 -0.00002 ( 0.21299 4.00000)
|
|
3.08805 0.00000 10.08827 2.67751 0.00002 0.00002 ( 0.21264 4.00000)
|
|
3.08805 0.00001 5.07336 2.67753 -0.00004 -0.00001 ( 0.21292 4.00000)
|
|
3.08805 3.56576 2.53617 2.65811 -0.00001 0.00003 ( 0.21269 4.00000)
|
|
3.08805 1.78288 7.57170 2.68199 -0.00001 0.00004 ( 0.21299 4.00000)
|
|
4.63208 2.67433 10.08827 2.67746 0.00009 -0.00005 ( 0.21264 4.00000)
|
|
4.63208 2.67434 5.07336 2.67757 0.00001 0.00001 ( 0.21292 4.00000)
|
|
4.63208 6.24009 2.53617 2.65805 0.00005 0.00004 ( 0.21269 4.00000)
|
|
4.63208 9.80585 7.57170 2.68199 0.00001 0.00000 ( 0.21299 4.00000)
|
|
3.08805 5.34865 10.08827 2.67751 0.00004 0.00001 ( 0.21264 4.00000)
|
|
3.08805 5.34866 5.07336 2.67760 -0.00003 -0.00001 ( 0.21292 4.00000)
|
|
3.08805 8.91441 2.53617 2.65811 -0.00001 0.00001 ( 0.21269 4.00000)
|
|
3.08805 7.13153 7.57170 2.68203 -0.00002 0.00005 ( 0.21299 4.00000)
|
|
4.63208 8.02298 10.08827 2.67742 0.00003 -0.00002 ( 0.21264 4.00000)
|
|
4.63208 8.02299 5.07336 2.67753 -0.00003 0.00004 ( 0.21292 4.00000)
|
|
7.72012 0.89144 2.53617 2.65809 -0.00004 0.00002 ( 0.21269 4.00000)
|
|
7.72012 4.45720 7.57170 2.68198 0.00003 -0.00003 ( 0.21299 4.00000)
|
|
6.17610 0.00000 10.08827 2.67746 -0.00007 -0.00002 ( 0.21264 4.00000)
|
|
6.17610 0.00001 5.07336 2.67750 0.00001 -0.00005 ( 0.21292 4.00000)
|
|
6.17610 3.56576 2.53617 2.65803 0.00001 0.00005 ( 0.21269 4.00000)
|
|
6.17610 1.78288 7.57170 2.68198 -0.00000 -0.00002 ( 0.21299 4.00000)
|
|
7.72012 2.67433 10.08827 2.67748 -0.00002 0.00004 ( 0.21264 4.00000)
|
|
7.72012 2.67434 5.07336 2.67758 -0.00001 -0.00001 ( 0.21292 4.00000)
|
|
7.72012 6.24009 2.53617 2.65807 -0.00002 -0.00000 ( 0.21269 4.00000)
|
|
7.72012 9.80585 7.57170 2.68201 -0.00004 0.00002 ( 0.21299 4.00000)
|
|
6.17610 5.34865 10.08827 2.67748 -0.00003 -0.00000 ( 0.21264 4.00000)
|
|
6.17610 5.34866 5.07336 2.67751 -0.00002 -0.00000 ( 0.21292 4.00000)
|
|
6.17610 8.91441 2.53617 2.65803 -0.00000 -0.00001 ( 0.21269 4.00000)
|
|
6.17610 7.13153 7.57170 2.68197 -0.00002 0.00000 ( 0.21299 4.00000)
|
|
7.72012 8.02298 10.08827 2.67750 -0.00000 0.00000 ( 0.21264 4.00000)
|
|
7.72012 8.02299 5.07336 2.67753 0.00001 -0.00003 ( 0.21292 4.00000)
|
|
10.80818 0.89144 2.53617 2.65809 0.00002 0.00006 ( 0.21269 4.00000)
|
|
10.80818 4.45720 7.57170 2.68198 -0.00001 -0.00001 ( 0.21299 4.00000)
|
|
9.26415 0.00000 10.08827 2.67743 0.00006 -0.00003 ( 0.21264 4.00000)
|
|
9.26415 0.00001 5.07336 2.67757 -0.00004 -0.00002 ( 0.21292 4.00000)
|
|
9.26415 3.56576 2.53617 2.65808 0.00002 0.00006 ( 0.21269 4.00000)
|
|
9.26415 1.78288 7.57170 2.68202 -0.00003 0.00001 ( 0.21299 4.00000)
|
|
10.80818 2.67433 10.08827 2.67746 0.00000 -0.00002 ( 0.21264 4.00000)
|
|
10.80818 2.67434 5.07336 2.67753 0.00000 0.00003 ( 0.21292 4.00000)
|
|
10.80818 6.24009 2.53617 2.65803 0.00003 0.00004 ( 0.21269 4.00000)
|
|
10.80818 9.80585 7.57170 2.68201 0.00002 0.00002 ( 0.21299 4.00000)
|
|
9.26415 5.34865 10.08827 2.67744 0.00009 -0.00003 ( 0.21264 4.00000)
|
|
9.26415 5.34866 5.07336 2.67756 0.00001 -0.00005 ( 0.21292 4.00000)
|
|
9.26415 8.91441 2.53617 2.65800 0.00004 0.00005 ( 0.21269 4.00000)
|
|
9.26415 7.13153 7.57170 2.68201 -0.00004 -0.00001 ( 0.21299 4.00000)
|
|
10.80818 8.02298 10.08827 2.67750 0.00003 0.00000 ( 0.21264 4.00000)
|
|
10.80818 8.02299 5.07336 2.67758 -0.00004 -0.00003 ( 0.21292 4.00000)
|
|
1.54402 0.89144 4.44620 -2.69484 0.00013 -0.00001 ( -0.08942 4.00000)
|
|
1.54402 4.45721 9.46368 -2.69533 -0.00001 -0.00002 ( -0.09006 4.00000)
|
|
0.00000 0.00000 1.88856 -2.63796 -0.00005 -0.00000 ( -0.08861 4.00000)
|
|
0.00000 10.69730 6.95339 -2.66093 0.00006 0.00003 ( -0.09053 4.00000)
|
|
0.00000 3.56576 4.44620 -2.69481 -0.00002 0.00009 ( -0.08942 4.00000)
|
|
0.00000 1.78289 9.46368 -2.69529 -0.00001 -0.00002 ( -0.09006 4.00000)
|
|
1.54402 2.67433 1.88856 -2.63805 0.00005 -0.00000 ( -0.08861 4.00000)
|
|
1.54402 2.67433 6.95339 -2.66085 -0.00001 0.00000 ( -0.09053 4.00000)
|
|
1.54402 6.24010 4.44620 -2.69485 0.00017 0.00002 ( -0.08942 4.00000)
|
|
1.54402 9.80586 9.46368 -2.69532 -0.00004 -0.00001 ( -0.09006 4.00000)
|
|
0.00000 5.34865 1.88856 -2.63795 -0.00006 -0.00001 ( -0.08861 4.00000)
|
|
0.00000 5.34865 6.95339 -2.66086 0.00006 -0.00003 ( -0.09053 4.00000)
|
|
0.00000 8.91441 4.44620 -2.69470 0.00004 0.00014 ( -0.08942 4.00000)
|
|
0.00000 7.13154 9.46368 -2.69534 -0.00001 0.00013 ( -0.09006 4.00000)
|
|
1.54402 8.02298 1.88856 -2.63809 0.00004 -0.00003 ( -0.08861 4.00000)
|
|
1.54402 8.02298 6.95339 -2.66089 -0.00005 0.00010 ( -0.09053 4.00000)
|
|
4.63208 0.89144 4.44620 -2.69467 0.00003 0.00002 ( -0.08942 4.00000)
|
|
4.63208 4.45721 9.46368 -2.69529 -0.00020 0.00005 ( -0.09006 4.00000)
|
|
3.08805 0.00000 1.88856 -2.63804 -0.00005 0.00009 ( -0.08861 4.00000)
|
|
3.08805 10.69730 6.95339 -2.66082 -0.00004 0.00003 ( -0.09053 4.00000)
|
|
3.08805 3.56576 4.44620 -2.69474 0.00013 -0.00001 ( -0.08942 4.00000)
|
|
3.08805 1.78289 9.46368 -2.69526 -0.00000 0.00006 ( -0.09006 4.00000)
|
|
4.63208 2.67433 1.88856 -2.63797 -0.00005 0.00007 ( -0.08861 4.00000)
|
|
4.63208 2.67433 6.95339 -2.66086 0.00002 0.00009 ( -0.09053 4.00000)
|
|
4.63208 6.24010 4.44620 -2.69479 0.00000 0.00002 ( -0.08942 4.00000)
|
|
4.63208 9.80586 9.46368 -2.69533 -0.00012 0.00013 ( -0.09006 4.00000)
|
|
3.08805 5.34865 1.88856 -2.63800 -0.00010 0.00013 ( -0.08861 4.00000)
|
|
3.08805 5.34865 6.95339 -2.66087 -0.00009 -0.00004 ( -0.09053 4.00000)
|
|
3.08805 8.91441 4.44620 -2.69480 0.00012 -0.00004 ( -0.08942 4.00000)
|
|
3.08805 7.13154 9.46368 -2.69525 -0.00013 0.00002 ( -0.09006 4.00000)
|
|
4.63208 8.02298 1.88856 -2.63808 -0.00005 0.00012 ( -0.08861 4.00000)
|
|
4.63208 8.02298 6.95339 -2.66082 -0.00003 0.00004 ( -0.09053 4.00000)
|
|
7.72012 0.89144 4.44620 -2.69483 0.00008 -0.00001 ( -0.08942 4.00000)
|
|
7.72012 4.45721 9.46368 -2.69540 0.00005 -0.00007 ( -0.09006 4.00000)
|
|
6.17610 0.00000 1.88856 -2.63805 -0.00009 -0.00001 ( -0.08861 4.00000)
|
|
6.17610 10.69730 6.95339 -2.66092 -0.00002 0.00007 ( -0.09053 4.00000)
|
|
6.17610 3.56576 4.44620 -2.69478 0.00009 0.00022 ( -0.08942 4.00000)
|
|
6.17610 1.78289 9.46368 -2.69536 -0.00005 0.00004 ( -0.09006 4.00000)
|
|
7.72012 2.67433 1.88856 -2.63802 -0.00001 -0.00001 ( -0.08861 4.00000)
|
|
7.72012 2.67433 6.95339 -2.66087 0.00000 -0.00007 ( -0.09053 4.00000)
|
|
7.72012 6.24010 4.44620 -2.69479 0.00018 -0.00003 ( -0.08942 4.00000)
|
|
7.72012 9.80586 9.46368 -2.69531 0.00004 0.00002 ( -0.09006 4.00000)
|
|
6.17610 5.34865 1.88856 -2.63804 -0.00000 -0.00006 ( -0.08861 4.00000)
|
|
6.17610 5.34865 6.95339 -2.66083 -0.00006 0.00014 ( -0.09053 4.00000)
|
|
6.17610 8.91441 4.44620 -2.69476 0.00011 0.00010 ( -0.08942 4.00000)
|
|
6.17610 7.13154 9.46368 -2.69526 -0.00004 0.00004 ( -0.09006 4.00000)
|
|
7.72012 8.02298 1.88856 -2.63800 -0.00006 -0.00007 ( -0.08861 4.00000)
|
|
7.72012 8.02298 6.95339 -2.66082 -0.00004 -0.00002 ( -0.09053 4.00000)
|
|
10.80818 0.89144 4.44620 -2.69479 0.00004 0.00000 ( -0.08942 4.00000)
|
|
10.80818 4.45721 9.46368 -2.69531 -0.00019 -0.00002 ( -0.09006 4.00000)
|
|
9.26415 0.00000 1.88856 -2.63807 -0.00004 0.00009 ( -0.08861 4.00000)
|
|
9.26415 10.69730 6.95339 -2.66085 0.00003 -0.00005 ( -0.09053 4.00000)
|
|
9.26415 3.56576 4.44620 -2.69480 0.00019 -0.00000 ( -0.08942 4.00000)
|
|
9.26415 1.78289 9.46368 -2.69530 -0.00014 0.00008 ( -0.09006 4.00000)
|
|
10.80818 2.67433 1.88856 -2.63801 0.00006 0.00011 ( -0.08861 4.00000)
|
|
10.80818 2.67433 6.95339 -2.66088 -0.00017 0.00004 ( -0.09053 4.00000)
|
|
10.80818 6.24010 4.44620 -2.69479 0.00008 0.00000 ( -0.08942 4.00000)
|
|
10.80818 9.80586 9.46368 -2.69529 -0.00012 0.00002 ( -0.09006 4.00000)
|
|
9.26415 5.34865 1.88856 -2.63807 0.00007 0.00009 ( -0.08861 4.00000)
|
|
9.26415 5.34865 6.95339 -2.66080 -0.00001 -0.00003 ( -0.09053 4.00000)
|
|
9.26415 8.91441 4.44620 -2.69480 0.00010 -0.00009 ( -0.08942 4.00000)
|
|
9.26415 7.13154 9.46368 -2.69527 -0.00012 0.00000 ( -0.09006 4.00000)
|
|
10.80818 8.02298 1.88856 -2.63793 -0.00003 -0.00001 ( -0.08861 4.00000)
|
|
10.80818 8.02298 6.95339 -2.66077 -0.00010 0.00012 ( -0.09053 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.09784 -0.00058 0.00194
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.9056: real time 5.9127
|
|
HAMIL1: cpu time 13.3062: real time 13.3234
|
|
LRDIAG: cpu time 6.1938: real time 6.1988
|
|
LRDIIS: cpu time 31.6163: real time 31.6776
|
|
LRDIAG: cpu time 9.4447: real time 9.4514
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.4670: real time 66.5644
|
|
|
|
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 = -22.47424262
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47424262 eV
|
|
|
|
energy without entropy = -22.47424262
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.6923: real time 5.7006
|
|
HAMIL1: cpu time 13.1973: real time 13.2228
|
|
LRDIAG: cpu time 6.3336: real time 6.3433
|
|
LRDIIS: cpu time 28.0491: real time 28.1059
|
|
LRDIAG: cpu time 9.4393: real time 9.4460
|
|
MIXING: cpu time 0.0715: real time 0.0715
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.7421: real time 67.8518
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69584E+00 rms(broyden)= 0.69553E+00
|
|
rms(prec ) = 0.82008E+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 = -23.05792784
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05792784 eV
|
|
|
|
energy without entropy = -23.05792784
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6459: real time 4.6535
|
|
HAMIL1: cpu time 13.2480: real time 13.2739
|
|
LRDIAG: cpu time 6.5459: real time 6.5556
|
|
LRDIIS: cpu time 28.8095: real time 28.8475
|
|
LRDIAG: cpu time 5.8392: real time 5.8445
|
|
MIXING: cpu time 0.0695: real time 0.0698
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.3863: real time 64.4784
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41077E+00 rms(broyden)= 0.41076E+00
|
|
rms(prec ) = 0.47798E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3586
|
|
2.3586
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43835616
|
|
-V(xc)+E(xc) XCENC = 0.25261614
|
|
PAW double counting = 1.95121850 -1.94905914
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.22380047
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40738112 eV
|
|
|
|
energy without entropy = -22.40738112
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.7504: real time 5.7577
|
|
HAMIL1: cpu time 13.4237: real time 13.4445
|
|
LRDIAG: cpu time 5.9723: real time 5.9795
|
|
LRDIIS: cpu time 29.3708: real time 29.4188
|
|
LRDIAG: cpu time 5.5695: real time 5.5742
|
|
MIXING: cpu time 0.1023: real time 0.1023
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.6750: real time 65.7658
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64027E-01 rms(broyden)= 0.64021E-01
|
|
rms(prec ) = 0.72728E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2183
|
|
2.0560 2.3805
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32920426
|
|
-V(xc)+E(xc) XCENC = 1.41660562
|
|
PAW double counting = 10.44456788 -10.43124169
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.41756319
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.31683564 eV
|
|
|
|
energy without entropy = -22.31683564
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 6.2522: real time 6.2567
|
|
HAMIL1: cpu time 13.2866: real time 13.2999
|
|
LRDIAG: cpu time 6.3930: real time 6.3963
|
|
LRDIIS: cpu time 28.7784: real time 28.8184
|
|
LRDIAG: cpu time 5.8650: real time 5.8698
|
|
MIXING: cpu time 0.0395: real time 0.0395
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.8248: real time 65.8955
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76896E-02 rms(broyden)= 0.76877E-02
|
|
rms(prec ) = 0.83951E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0147
|
|
1.4776 2.4668 2.0995
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40578115
|
|
-V(xc)+E(xc) XCENC = 1.54801918
|
|
PAW double counting = 10.35210059 -10.33661484
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51033124
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35260746 eV
|
|
|
|
energy without entropy = -22.35260746
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8272: real time 3.8334
|
|
HAMIL1: cpu time 12.9982: real time 13.0164
|
|
LRDIAG: cpu time 6.8083: real time 6.8173
|
|
LRDIIS: cpu time 29.5876: real time 29.6353
|
|
LRDIAG: cpu time 5.8093: real time 5.8136
|
|
MIXING: cpu time 0.0790: real time 0.0793
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.2510: real time 64.3410
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37202E-02 rms(broyden)= 0.37196E-02
|
|
rms(prec ) = 0.39974E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1057
|
|
1.0500 3.0012 1.8642 2.5075
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41795985
|
|
-V(xc)+E(xc) XCENC = 1.56156475
|
|
PAW double counting = 10.14541325 -10.12997262
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51671978
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35767425 eV
|
|
|
|
energy without entropy = -22.35767425
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8506: real time 4.8577
|
|
HAMIL1: cpu time 12.5732: real time 12.5897
|
|
LRDIAG: cpu time 5.7225: real time 5.7284
|
|
LRDIIS: cpu time 29.9428: real time 29.9966
|
|
LRDIAG: cpu time 5.6216: real time 5.6268
|
|
MIXING: cpu time 0.0698: real time 0.0699
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.6168: real time 63.7095
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.73800E-03 rms(broyden)= 0.73776E-03
|
|
rms(prec ) = 0.87512E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8679
|
|
2.8244 2.4320 1.9782 0.9411 1.1640
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42144302
|
|
-V(xc)+E(xc) XCENC = 1.56800181
|
|
PAW double counting = 9.94382260 -9.92847925
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52299739
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36109525 eV
|
|
|
|
energy without entropy = -22.36109525
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6668: real time 4.6763
|
|
HAMIL1: cpu time 13.2277: real time 13.2473
|
|
LRDIAG: cpu time 6.2798: real time 6.2864
|
|
LRDIIS: cpu time 30.5346: real time 30.5766
|
|
LRDIAG: cpu time 6.0926: real time 6.0959
|
|
MIXING: cpu time 0.0540: real time 0.0541
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.9711: real time 66.0539
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21256E-03 rms(broyden)= 0.21244E-03
|
|
rms(prec ) = 0.24855E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8569
|
|
2.9029 2.4559 1.9125 1.9125 0.9787 0.9787
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42420162
|
|
-V(xc)+E(xc) XCENC = 1.56881847
|
|
PAW double counting = 9.96775934 -9.95240723
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52094747
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36097852 eV
|
|
|
|
energy without entropy = -22.36097852
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.4442: real time 5.4485
|
|
HAMIL1: cpu time 13.1180: real time 13.1328
|
|
LRDIAG: cpu time 5.8970: real time 5.9018
|
|
LRDIIS: cpu time 31.1808: real time 31.2282
|
|
LRDIAG: cpu time 5.7004: real time 5.7068
|
|
MIXING: cpu time 0.0979: real time 0.0981
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.5209: real time 66.6053
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.55336E-04 rms(broyden)= 0.55315E-04
|
|
rms(prec ) = 0.60258E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8184
|
|
2.8835 2.4950 2.3071 1.9084 1.1800 1.0284 0.9264
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42375691
|
|
-V(xc)+E(xc) XCENC = 1.56878716
|
|
PAW double counting = 9.96789148 -9.95253142
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52143864
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36104833 eV
|
|
|
|
energy without entropy = -22.36104833
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.4575: real time 5.4697
|
|
HAMIL1: cpu time 13.1989: real time 13.2170
|
|
LRDIAG: cpu time 6.0828: real time 6.0845
|
|
LRDIIS: cpu time 32.9349: real time 32.9889
|
|
LRDIAG: cpu time 5.7867: real time 5.7934
|
|
MIXING: cpu time 0.0909: real time 0.0910
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.7122: real time 68.8115
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20029E-04 rms(broyden)= 0.20025E-04
|
|
rms(prec ) = 0.21899E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8182
|
|
2.9093 2.5378 2.4600 2.0145 1.6327 1.0676 0.9617 0.9617
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42376585
|
|
-V(xc)+E(xc) XCENC = 1.56876795
|
|
PAW double counting = 9.96915571 -9.95379468
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52141491
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36105179 eV
|
|
|
|
energy without entropy = -22.36105179
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.2510: real time 5.2611
|
|
HAMIL1: cpu time 13.1128: real time 13.1367
|
|
LRDIAG: cpu time 6.0669: real time 6.0732
|
|
LRDIIS: cpu time 33.9318: real time 33.9935
|
|
LRDIAG: cpu time 5.7871: real time 5.7927
|
|
MIXING: cpu time 0.0955: real time 0.0955
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.3562: real time 69.4700
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.82600E-05 rms(broyden)= 0.82591E-05
|
|
rms(prec ) = 0.98744E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7898
|
|
2.9246 2.7210 2.4520 2.0821 1.8939 1.1477 1.0450 0.9613 0.8805
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42374809
|
|
-V(xc)+E(xc) XCENC = 1.56877511
|
|
PAW double counting = 9.97010731 -9.95474507
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52144397
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36105470 eV
|
|
|
|
energy without entropy = -22.36105470
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.2478: real time 5.2573
|
|
HAMIL1: cpu time 13.1002: real time 13.1232
|
|
LRDIAG: cpu time 6.1205: real time 6.1287
|
|
LRDIIS: cpu time 35.2745: real time 35.3476
|
|
LRDIAG: cpu time 5.7658: real time 5.7718
|
|
MIXING: cpu time 0.0928: real time 0.0930
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.7130: real time 70.8390
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14902E-05 rms(broyden)= 0.14890E-05
|
|
rms(prec ) = 0.16594E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7193
|
|
2.9272 2.7078 2.4396 2.1451 1.8899 1.1451 1.1451 0.9244 0.9244 0.9450
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42375553
|
|
-V(xc)+E(xc) XCENC = 1.56877458
|
|
PAW double counting = 9.97015521 -9.95479320
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52143634
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36105527 eV
|
|
|
|
energy without entropy = -22.36105527
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.2267: real time 5.2351
|
|
HAMIL1: cpu time 13.0298: real time 13.0498
|
|
LRDIAG: cpu time 6.0182: real time 6.0244
|
|
LRDIIS: cpu time 36.7887: real time 36.8691
|
|
LRDIAG: cpu time 5.7338: real time 5.7410
|
|
MIXING: cpu time 0.0870: real time 0.0871
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.1765: real time 72.3027
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11194E-05 rms(broyden)= 0.11193E-05
|
|
rms(prec ) = 0.13102E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6754
|
|
2.9330 2.7085 2.4388 2.1968 1.9011 1.3681 1.2034 0.9809 0.9809 0.9472
|
|
0.7711
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42375563
|
|
-V(xc)+E(xc) XCENC = 1.56877451
|
|
PAW double counting = 9.97015985 -9.95479787
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52143614
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36105528 eV
|
|
|
|
energy without entropy = -22.36105528
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1371: real time 5.1466
|
|
HAMIL1: cpu time 12.1899: real time 12.2039
|
|
LRDIAG: cpu time 5.6135: real time 5.6167
|
|
LRDIIS: cpu time 36.6547: real time 36.7067
|
|
LRDIAG: cpu time 5.3488: real time 5.3525
|
|
MIXING: cpu time 0.0629: real time 0.0631
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.7692: real time 69.8558
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46691E-06 rms(broyden)= 0.46678E-06
|
|
rms(prec ) = 0.50252E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6304
|
|
2.9403 2.7324 2.4375 2.2590 1.8969 1.5703 1.2088 1.0279 1.0279 0.9575
|
|
0.8347 0.6714
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42375718
|
|
-V(xc)+E(xc) XCENC = 1.56877487
|
|
PAW double counting = 9.97016412 -9.95480216
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52143494
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36105529 eV
|
|
|
|
energy without entropy = -22.36105529
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.323 0.000
|
|
dielectric tensor component 2 : 0.000 7.004 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0305: real time 0.0305
|
|
FORNL : cpu time 15.5760: real time 15.5797
|
|
STRESS: cpu time 24.7698: real time 24.7953
|
|
FORCOR: cpu time 0.0697: real time 0.0698
|
|
OFIELD: cpu time 0.0091: real time 0.0091
|
|
FORLOC: cpu time 0.0304: real time 0.0305
|
|
FORNL : cpu time 15.6347: real time 15.6397
|
|
STRESS: cpu time 24.8774: real time 24.9047
|
|
FORCOR: cpu time 0.0674: real time 0.0675
|
|
OFIELD: cpu time 0.0070: real time 0.0070
|
|
FORNLD: cpu time 870.5525: real time 871.7557
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.14047 -0.00032 -0.00084 ( -0.00505 0.00000 0.00000)
|
|
-0.00036 0.14083 48.57654 ( 0.00000 0.00504 1.91306)
|
|
-0.00083 48.57654 0.00047 ( 0.00000 1.91306 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00168 -0.00000 -0.00001
|
|
-0.00000 0.00169 0.58261
|
|
-0.00001 0.58261 0.00001
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.53617 0.00000 2.65823 0.00003 ( 0.21269 4.00000)
|
|
1.54402 4.45720 7.57170 0.00004 2.68215 -0.00001 ( 0.21299 4.00000)
|
|
0.00000 0.00000 10.08827 -0.00000 2.67769 0.00006 ( 0.21264 4.00000)
|
|
0.00000 0.00001 5.07336 -0.00005 2.67777 -0.00000 ( 0.21292 4.00000)
|
|
0.00000 3.56576 2.53617 -0.00000 2.65826 -0.00006 ( 0.21269 4.00000)
|
|
0.00000 1.78288 7.57170 -0.00005 2.68223 0.00001 ( 0.21299 4.00000)
|
|
1.54402 2.67433 10.08827 0.00005 2.67758 -0.00005 ( 0.21264 4.00000)
|
|
1.54402 2.67434 5.07336 -0.00002 2.67775 -0.00003 ( 0.21292 4.00000)
|
|
1.54402 6.24009 2.53617 -0.00009 2.65832 0.00002 ( 0.21269 4.00000)
|
|
1.54402 9.80585 7.57170 0.00003 2.68214 0.00004 ( 0.21299 4.00000)
|
|
0.00000 5.34865 10.08827 0.00003 2.67765 -0.00001 ( 0.21264 4.00000)
|
|
0.00000 5.34866 5.07336 -0.00003 2.67774 -0.00004 ( 0.21292 4.00000)
|
|
0.00000 8.91441 2.53617 0.00003 2.65834 -0.00012 ( 0.21269 4.00000)
|
|
0.00000 7.13153 7.57170 -0.00004 2.68220 -0.00001 ( 0.21299 4.00000)
|
|
1.54402 8.02298 10.08827 0.00002 2.67762 0.00000 ( 0.21264 4.00000)
|
|
1.54402 8.02299 5.07336 0.00003 2.67776 -0.00005 ( 0.21292 4.00000)
|
|
4.63208 0.89144 2.53617 -0.00006 2.65833 -0.00000 ( 0.21269 4.00000)
|
|
4.63208 4.45720 7.57170 -0.00001 2.68222 -0.00003 ( 0.21299 4.00000)
|
|
3.08805 0.00000 10.08827 -0.00002 2.67765 -0.00001 ( 0.21264 4.00000)
|
|
3.08805 0.00001 5.07336 0.00007 2.67771 -0.00001 ( 0.21292 4.00000)
|
|
3.08805 3.56576 2.53617 0.00010 2.65829 -0.00004 ( 0.21269 4.00000)
|
|
3.08805 1.78288 7.57170 -0.00006 2.68216 0.00006 ( 0.21299 4.00000)
|
|
4.63208 2.67433 10.08827 -0.00007 2.67760 0.00000 ( 0.21264 4.00000)
|
|
4.63208 2.67434 5.07336 0.00001 2.67769 -0.00004 ( 0.21292 4.00000)
|
|
4.63208 6.24009 2.53617 -0.00000 2.65833 -0.00003 ( 0.21269 4.00000)
|
|
4.63208 9.80585 7.57170 -0.00005 2.68218 -0.00000 ( 0.21299 4.00000)
|
|
3.08805 5.34865 10.08827 0.00005 2.67766 0.00003 ( 0.21264 4.00000)
|
|
3.08805 5.34866 5.07336 0.00009 2.67773 -0.00006 ( 0.21292 4.00000)
|
|
3.08805 8.91441 2.53617 0.00003 2.65825 -0.00000 ( 0.21269 4.00000)
|
|
3.08805 7.13153 7.57170 -0.00003 2.68219 0.00009 ( 0.21299 4.00000)
|
|
4.63208 8.02298 10.08827 -0.00007 2.67764 -0.00002 ( 0.21264 4.00000)
|
|
4.63208 8.02299 5.07336 -0.00004 2.67772 0.00004 ( 0.21292 4.00000)
|
|
7.72012 0.89144 2.53617 -0.00002 2.65829 -0.00008 ( 0.21269 4.00000)
|
|
7.72012 4.45720 7.57170 -0.00001 2.68222 -0.00001 ( 0.21299 4.00000)
|
|
6.17610 0.00000 10.08827 0.00007 2.67753 -0.00005 ( 0.21264 4.00000)
|
|
6.17610 0.00001 5.07336 -0.00004 2.67777 -0.00006 ( 0.21292 4.00000)
|
|
6.17610 3.56576 2.53617 -0.00002 2.65829 -0.00005 ( 0.21269 4.00000)
|
|
6.17610 1.78288 7.57170 -0.00002 2.68213 0.00001 ( 0.21299 4.00000)
|
|
7.72012 2.67433 10.08827 0.00002 2.67762 0.00002 ( 0.21264 4.00000)
|
|
7.72012 2.67434 5.07336 0.00001 2.67777 -0.00002 ( 0.21292 4.00000)
|
|
7.72012 6.24009 2.53617 -0.00000 2.65824 -0.00004 ( 0.21269 4.00000)
|
|
7.72012 9.80585 7.57170 -0.00006 2.68214 0.00004 ( 0.21299 4.00000)
|
|
6.17610 5.34865 10.08827 0.00001 2.67763 -0.00005 ( 0.21264 4.00000)
|
|
6.17610 5.34866 5.07336 -0.00003 2.67775 -0.00002 ( 0.21292 4.00000)
|
|
6.17610 8.91441 2.53617 -0.00002 2.65830 0.00006 ( 0.21269 4.00000)
|
|
6.17610 7.13153 7.57170 -0.00003 2.68217 0.00003 ( 0.21299 4.00000)
|
|
7.72012 8.02298 10.08827 0.00003 2.67769 0.00003 ( 0.21264 4.00000)
|
|
7.72012 8.02299 5.07336 -0.00003 2.67777 0.00001 ( 0.21292 4.00000)
|
|
10.80818 0.89144 2.53617 0.00015 2.65827 -0.00002 ( 0.21269 4.00000)
|
|
10.80818 4.45720 7.57170 0.00001 2.68222 0.00006 ( 0.21299 4.00000)
|
|
9.26415 0.00000 10.08827 -0.00002 2.67763 -0.00002 ( 0.21264 4.00000)
|
|
9.26415 0.00001 5.07336 0.00008 2.67772 -0.00005 ( 0.21292 4.00000)
|
|
9.26415 3.56576 2.53617 -0.00007 2.65829 0.00006 ( 0.21269 4.00000)
|
|
9.26415 1.78288 7.57170 0.00001 2.68218 0.00003 ( 0.21299 4.00000)
|
|
10.80818 2.67433 10.08827 0.00008 2.67757 -0.00005 ( 0.21264 4.00000)
|
|
10.80818 2.67434 5.07336 -0.00005 2.67769 -0.00002 ( 0.21292 4.00000)
|
|
10.80818 6.24009 2.53617 0.00002 2.65829 -0.00001 ( 0.21269 4.00000)
|
|
10.80818 9.80585 7.57170 -0.00001 2.68215 -0.00001 ( 0.21299 4.00000)
|
|
9.26415 5.34865 10.08827 -0.00004 2.67763 -0.00002 ( 0.21264 4.00000)
|
|
9.26415 5.34866 5.07336 0.00004 2.67771 -0.00007 ( 0.21292 4.00000)
|
|
9.26415 8.91441 2.53617 -0.00003 2.65828 0.00002 ( 0.21269 4.00000)
|
|
9.26415 7.13153 7.57170 -0.00006 2.68221 0.00007 ( 0.21299 4.00000)
|
|
10.80818 8.02298 10.08827 -0.00007 2.67760 -0.00002 ( 0.21264 4.00000)
|
|
10.80818 8.02299 5.07336 0.00003 2.67770 -0.00001 ( 0.21292 4.00000)
|
|
1.54402 0.89144 4.44620 0.00005 -2.69427 -0.00009 ( -0.08942 4.00000)
|
|
1.54402 4.45721 9.46368 -0.00006 -2.69487 -0.00007 ( -0.09006 4.00000)
|
|
0.00000 0.00000 1.88856 0.00000 -2.63751 0.00000 ( -0.08861 4.00000)
|
|
0.00000 10.69730 6.95339 -0.00006 -2.66040 -0.00004 ( -0.09053 4.00000)
|
|
0.00000 3.56576 4.44620 0.00015 -2.69426 0.00001 ( -0.08942 4.00000)
|
|
0.00000 1.78289 9.46368 -0.00034 -2.69482 -0.00001 ( -0.09006 4.00000)
|
|
1.54402 2.67433 1.88856 -0.00015 -2.63744 -0.00008 ( -0.08861 4.00000)
|
|
1.54402 2.67433 6.95339 0.00001 -2.66053 -0.00001 ( -0.09053 4.00000)
|
|
1.54402 6.24010 4.44620 0.00003 -2.69421 -0.00005 ( -0.08942 4.00000)
|
|
1.54402 9.80586 9.46368 -0.00005 -2.69475 -0.00010 ( -0.09006 4.00000)
|
|
0.00000 5.34865 1.88856 0.00017 -2.63748 0.00001 ( -0.08861 4.00000)
|
|
0.00000 5.34865 6.95339 -0.00016 -2.66044 -0.00006 ( -0.09053 4.00000)
|
|
0.00000 8.91441 4.44620 0.00005 -2.69430 0.00003 ( -0.08942 4.00000)
|
|
0.00000 7.13154 9.46368 0.00003 -2.69491 0.00000 ( -0.09006 4.00000)
|
|
1.54402 8.02298 1.88856 -0.00015 -2.63744 -0.00005 ( -0.08861 4.00000)
|
|
1.54402 8.02298 6.95339 -0.00005 -2.66055 0.00008 ( -0.09053 4.00000)
|
|
4.63208 0.89144 4.44620 0.00013 -2.69439 0.00001 ( -0.08942 4.00000)
|
|
4.63208 4.45721 9.46368 -0.00007 -2.69489 0.00009 ( -0.09006 4.00000)
|
|
3.08805 0.00000 1.88856 0.00004 -2.63741 -0.00003 ( -0.08861 4.00000)
|
|
3.08805 10.69730 6.95339 0.00001 -2.66060 -0.00007 ( -0.09053 4.00000)
|
|
3.08805 3.56576 4.44620 0.00005 -2.69430 -0.00011 ( -0.08942 4.00000)
|
|
3.08805 1.78289 9.46368 -0.00009 -2.69482 -0.00012 ( -0.09006 4.00000)
|
|
4.63208 2.67433 1.88856 -0.00015 -2.63750 0.00007 ( -0.08861 4.00000)
|
|
4.63208 2.67433 6.95339 -0.00005 -2.66043 -0.00009 ( -0.09053 4.00000)
|
|
4.63208 6.24010 4.44620 0.00002 -2.69435 0.00004 ( -0.08942 4.00000)
|
|
4.63208 9.80586 9.46368 -0.00004 -2.69486 0.00001 ( -0.09006 4.00000)
|
|
3.08805 5.34865 1.88856 0.00018 -2.63749 -0.00018 ( -0.08861 4.00000)
|
|
3.08805 5.34865 6.95339 0.00002 -2.66054 -0.00000 ( -0.09053 4.00000)
|
|
3.08805 8.91441 4.44620 0.00006 -2.69424 -0.00000 ( -0.08942 4.00000)
|
|
3.08805 7.13154 9.46368 -0.00009 -2.69480 -0.00008 ( -0.09006 4.00000)
|
|
4.63208 8.02298 1.88856 -0.00012 -2.63746 0.00012 ( -0.08861 4.00000)
|
|
4.63208 8.02298 6.95339 -0.00000 -2.66050 -0.00010 ( -0.09053 4.00000)
|
|
7.72012 0.89144 4.44620 0.00005 -2.69428 -0.00013 ( -0.08942 4.00000)
|
|
7.72012 4.45721 9.46368 -0.00011 -2.69475 -0.00005 ( -0.09006 4.00000)
|
|
6.17610 0.00000 1.88856 0.00007 -2.63733 -0.00008 ( -0.08861 4.00000)
|
|
6.17610 10.69730 6.95339 0.00012 -2.66050 0.00012 ( -0.09053 4.00000)
|
|
6.17610 3.56576 4.44620 0.00001 -2.69426 0.00012 ( -0.08942 4.00000)
|
|
6.17610 1.78289 9.46368 0.00007 -2.69490 -0.00007 ( -0.09006 4.00000)
|
|
7.72012 2.67433 1.88856 0.00004 -2.63753 -0.00010 ( -0.08861 4.00000)
|
|
7.72012 2.67433 6.95339 -0.00009 -2.66042 -0.00015 ( -0.09053 4.00000)
|
|
7.72012 6.24010 4.44620 0.00005 -2.69428 -0.00007 ( -0.08942 4.00000)
|
|
7.72012 9.80586 9.46368 -0.00024 -2.69480 -0.00004 ( -0.09006 4.00000)
|
|
6.17610 5.34865 1.88856 -0.00006 -2.63748 -0.00001 ( -0.08861 4.00000)
|
|
6.17610 5.34865 6.95339 0.00005 -2.66052 0.00010 ( -0.09053 4.00000)
|
|
6.17610 8.91441 4.44620 0.00013 -2.69433 0.00008 ( -0.08942 4.00000)
|
|
6.17610 7.13154 9.46368 -0.00011 -2.69502 -0.00009 ( -0.09006 4.00000)
|
|
7.72012 8.02298 1.88856 -0.00002 -2.63749 -0.00009 ( -0.08861 4.00000)
|
|
7.72012 8.02298 6.95339 0.00000 -2.66044 -0.00005 ( -0.09053 4.00000)
|
|
10.80818 0.89144 4.44620 0.00006 -2.69434 0.00014 ( -0.08942 4.00000)
|
|
10.80818 4.45721 9.46368 0.00002 -2.69490 0.00001 ( -0.09006 4.00000)
|
|
9.26415 0.00000 1.88856 -0.00008 -2.63748 -0.00003 ( -0.08861 4.00000)
|
|
9.26415 10.69730 6.95339 -0.00011 -2.66056 -0.00012 ( -0.09053 4.00000)
|
|
9.26415 3.56576 4.44620 0.00001 -2.69430 -0.00012 ( -0.08942 4.00000)
|
|
9.26415 1.78289 9.46368 -0.00011 -2.69482 -0.00004 ( -0.09006 4.00000)
|
|
10.80818 2.67433 1.88856 0.00006 -2.63748 -0.00001 ( -0.08861 4.00000)
|
|
10.80818 2.67433 6.95339 0.00012 -2.66059 0.00011 ( -0.09053 4.00000)
|
|
10.80818 6.24010 4.44620 0.00008 -2.69436 0.00004 ( -0.08942 4.00000)
|
|
10.80818 9.80586 9.46368 -0.00008 -2.69494 0.00007 ( -0.09006 4.00000)
|
|
9.26415 5.34865 1.88856 -0.00013 -2.63751 0.00008 ( -0.08861 4.00000)
|
|
9.26415 5.34865 6.95339 -0.00006 -2.66052 0.00001 ( -0.09053 4.00000)
|
|
9.26415 8.91441 4.44620 0.00001 -2.69424 -0.00014 ( -0.08942 4.00000)
|
|
9.26415 7.13154 9.46368 0.00002 -2.69483 0.00007 ( -0.09006 4.00000)
|
|
10.80818 8.02298 1.88856 -0.00003 -2.63747 -0.00007 ( -0.08861 4.00000)
|
|
10.80818 8.02298 6.95339 0.00015 -2.66048 0.00009 ( -0.09053 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00094 0.13930 -0.00179
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5793: real time 4.5854
|
|
HAMIL1: cpu time 12.7674: real time 12.7785
|
|
LRDIAG: cpu time 6.2212: real time 6.2311
|
|
LRDIIS: cpu time 31.8936: real time 31.9407
|
|
LRDIAG: cpu time 9.3849: real time 9.3883
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.8470: real time 64.9246
|
|
|
|
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 = -23.42885378
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42885378 eV
|
|
|
|
energy without entropy = -23.42885378
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7859: real time 4.7915
|
|
HAMIL1: cpu time 13.3707: real time 13.3844
|
|
LRDIAG: cpu time 5.8614: real time 5.8681
|
|
LRDIIS: cpu time 28.4499: real time 28.4962
|
|
LRDIAG: cpu time 8.6296: real time 8.6366
|
|
MIXING: cpu time 0.0620: real time 0.0621
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.1821: real time 66.2658
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70113E+00 rms(broyden)= 0.70073E+00
|
|
rms(prec ) = 0.82328E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.14719647
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14719647 eV
|
|
|
|
energy without entropy = -24.14719647
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0099: real time 5.0179
|
|
HAMIL1: cpu time 12.8547: real time 12.8800
|
|
LRDIAG: cpu time 5.9220: real time 5.9271
|
|
LRDIIS: cpu time 28.7322: real time 28.7817
|
|
LRDIAG: cpu time 5.6458: real time 5.6490
|
|
MIXING: cpu time 0.0741: real time 0.0742
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.2988: real time 63.3926
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41494E+00 rms(broyden)= 0.41492E+00
|
|
rms(prec ) = 0.48127E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3702
|
|
2.3702
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43574283
|
|
-V(xc)+E(xc) XCENC = 0.25534102
|
|
PAW double counting = 1.95624258 -1.95386630
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.34446047
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52248599 eV
|
|
|
|
energy without entropy = -23.52248599
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0433: real time 5.0508
|
|
HAMIL1: cpu time 13.0137: real time 13.0298
|
|
LRDIAG: cpu time 6.1250: real time 6.1302
|
|
LRDIIS: cpu time 29.3589: real time 29.4037
|
|
LRDIAG: cpu time 5.5972: real time 5.6007
|
|
MIXING: cpu time 0.0672: real time 0.0674
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.2527: real time 64.3341
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.63023E-01 rms(broyden)= 0.63019E-01
|
|
rms(prec ) = 0.71766E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1885
|
|
1.9774 2.3997
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33512710
|
|
-V(xc)+E(xc) XCENC = 1.44054480
|
|
PAW double counting = 10.67684779 -10.66222467
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.56005157
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.44001074 eV
|
|
|
|
energy without entropy = -23.44001074
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9029: real time 4.9116
|
|
HAMIL1: cpu time 13.0142: real time 13.0284
|
|
LRDIAG: cpu time 6.1648: real time 6.1688
|
|
LRDIIS: cpu time 29.4941: real time 29.5467
|
|
LRDIAG: cpu time 5.6120: real time 5.6181
|
|
MIXING: cpu time 0.0767: real time 0.0769
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.2753: real time 64.3662
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.96482E-02 rms(broyden)= 0.96461E-02
|
|
rms(prec ) = 0.10717E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9973
|
|
1.4411 2.4384 2.1126
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41353391
|
|
-V(xc)+E(xc) XCENC = 1.56762745
|
|
PAW double counting = 10.77215763 -10.75539830
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64401478
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47316192 eV
|
|
|
|
energy without entropy = -23.47316192
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0087: real time 5.0147
|
|
HAMIL1: cpu time 12.9832: real time 13.0037
|
|
LRDIAG: cpu time 6.1291: real time 6.1359
|
|
LRDIIS: cpu time 30.2834: real time 30.3443
|
|
LRDIAG: cpu time 5.5848: real time 5.5950
|
|
MIXING: cpu time 0.0666: real time 0.0667
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.9944: real time 65.1070
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37838E-02 rms(broyden)= 0.37830E-02
|
|
rms(prec ) = 0.41169E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8714
|
|
0.9826 2.4265 2.4265 1.6501
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42343738
|
|
-V(xc)+E(xc) XCENC = 1.58213639
|
|
PAW double counting = 10.56471280 -10.54795375
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65424664
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47878857 eV
|
|
|
|
energy without entropy = -23.47878857
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5365: real time 4.5455
|
|
HAMIL1: cpu time 12.4500: real time 12.4781
|
|
LRDIAG: cpu time 6.1216: real time 6.1354
|
|
LRDIIS: cpu time 30.5006: real time 30.5802
|
|
LRDIAG: cpu time 5.2485: real time 5.2567
|
|
MIXING: cpu time 0.0978: real time 0.0980
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.9658: real time 64.1126
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14504E-02 rms(broyden)= 0.14502E-02
|
|
rms(prec ) = 0.16566E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8889
|
|
2.7687 2.4201 1.9709 0.9734 1.3115
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42643730
|
|
-V(xc)+E(xc) XCENC = 1.58661968
|
|
PAW double counting = 10.45007415 -10.43336970
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65782775
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48094091 eV
|
|
|
|
energy without entropy = -23.48094091
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7494: real time 4.7584
|
|
HAMIL1: cpu time 12.8779: real time 12.8993
|
|
LRDIAG: cpu time 5.6716: real time 5.6848
|
|
LRDIIS: cpu time 30.2648: real time 30.3029
|
|
LRDIAG: cpu time 5.4538: real time 5.4567
|
|
MIXING: cpu time 0.0652: real time 0.0654
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.9219: real time 64.0100
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19354E-03 rms(broyden)= 0.19336E-03
|
|
rms(prec ) = 0.21999E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7802
|
|
2.8515 2.4507 1.9326 1.3707 1.0377 1.0377
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43096847
|
|
-V(xc)+E(xc) XCENC = 1.59021098
|
|
PAW double counting = 10.39550637 -10.37883329
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65809107
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48217549 eV
|
|
|
|
energy without entropy = -23.48217549
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5355: real time 4.5406
|
|
HAMIL1: cpu time 12.5857: real time 12.6035
|
|
LRDIAG: cpu time 5.8586: real time 5.8700
|
|
LRDIIS: cpu time 31.0454: real time 31.1027
|
|
LRDIAG: cpu time 5.6006: real time 5.6066
|
|
MIXING: cpu time 0.0772: real time 0.0773
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.7801: real time 64.8861
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.97280E-04 rms(broyden)= 0.97260E-04
|
|
rms(prec ) = 0.10609E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8003
|
|
2.8484 2.3933 2.2068 1.8345 1.2692 1.1008 0.9487
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43072191
|
|
-V(xc)+E(xc) XCENC = 1.59023652
|
|
PAW double counting = 10.39140429 -10.37472992
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65844851
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48225953 eV
|
|
|
|
energy without entropy = -23.48225953
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9322: real time 4.9428
|
|
HAMIL1: cpu time 12.9987: real time 13.0234
|
|
LRDIAG: cpu time 6.1611: real time 6.1733
|
|
LRDIIS: cpu time 33.1038: real time 33.1863
|
|
LRDIAG: cpu time 5.5984: real time 5.6033
|
|
MIXING: cpu time 0.0769: real time 0.0770
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.9391: real time 68.0792
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28921E-04 rms(broyden)= 0.28914E-04
|
|
rms(prec ) = 0.33648E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7785
|
|
2.9071 2.4945 2.3500 1.9989 1.2532 1.2532 0.9854 0.9854
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43086234
|
|
-V(xc)+E(xc) XCENC = 1.59030478
|
|
PAW double counting = 10.39385768 -10.37717995
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65839354
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48227337 eV
|
|
|
|
energy without entropy = -23.48227337
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9916: real time 4.9998
|
|
HAMIL1: cpu time 13.0467: real time 13.0617
|
|
LRDIAG: cpu time 6.1086: real time 6.1136
|
|
LRDIIS: cpu time 33.9828: real time 34.0592
|
|
LRDIAG: cpu time 5.7400: real time 5.7477
|
|
MIXING: cpu time 0.0846: real time 0.0848
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.0191: real time 69.1397
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12154E-04 rms(broyden)= 0.12153E-04
|
|
rms(prec ) = 0.14317E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7405
|
|
2.8955 2.6370 2.4404 1.9413 1.5571 1.1600 1.1600 0.9364 0.9364
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43079469
|
|
-V(xc)+E(xc) XCENC = 1.59029156
|
|
PAW double counting = 10.39420024 -10.37752155
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65845639
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48228083 eV
|
|
|
|
energy without entropy = -23.48228083
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9554: real time 4.9655
|
|
HAMIL1: cpu time 12.8936: real time 12.9166
|
|
LRDIAG: cpu time 6.0667: real time 6.0748
|
|
LRDIIS: cpu time 35.5672: real time 35.6602
|
|
LRDIAG: cpu time 5.7499: real time 5.7600
|
|
MIXING: cpu time 0.0796: real time 0.0798
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.3838: real time 70.5389
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37461E-05 rms(broyden)= 0.37452E-05
|
|
rms(prec ) = 0.43151E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7444
|
|
2.9664 2.6692 2.4546 2.1571 1.8992 1.3119 1.0391 1.0391 0.9537 0.9537
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43081305
|
|
-V(xc)+E(xc) XCENC = 1.59029460
|
|
PAW double counting = 10.39450442 -10.37782576
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65844073
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48228052 eV
|
|
|
|
energy without entropy = -23.48228052
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5200: real time 4.5308
|
|
HAMIL1: cpu time 13.0610: real time 13.0872
|
|
LRDIAG: cpu time 6.0626: real time 6.0718
|
|
LRDIIS: cpu time 36.7028: real time 36.7961
|
|
LRDIAG: cpu time 5.7069: real time 5.7165
|
|
MIXING: cpu time 0.0837: real time 0.0839
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.0926: real time 71.2484
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.17827E-05 rms(broyden)= 0.17823E-05
|
|
rms(prec ) = 0.21947E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6961
|
|
3.0031 2.7129 2.4216 2.1835 1.9204 1.3038 1.3038 1.0233 1.0233 0.9604
|
|
0.8015
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43081368
|
|
-V(xc)+E(xc) XCENC = 1.59029624
|
|
PAW double counting = 10.39463506 -10.37795639
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65844239
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48228116 eV
|
|
|
|
energy without entropy = -23.48228116
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0599: real time 5.0734
|
|
HAMIL1: cpu time 13.0661: real time 13.0939
|
|
LRDIAG: cpu time 5.9780: real time 5.9878
|
|
LRDIIS: cpu time 37.7349: real time 37.8256
|
|
LRDIAG: cpu time 5.7398: real time 5.7481
|
|
MIXING: cpu time 0.0924: real time 0.0926
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.7416: real time 72.8988
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62031E-06 rms(broyden)= 0.61974E-06
|
|
rms(prec ) = 0.73328E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6601
|
|
3.0141 2.7362 2.4102 2.2295 1.9394 1.4953 1.2823 1.1207 1.1207 0.9573
|
|
0.8815 0.7339
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43081352
|
|
-V(xc)+E(xc) XCENC = 1.59029575
|
|
PAW double counting = 10.39462414 -10.37794552
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65844218
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48228133 eV
|
|
|
|
energy without entropy = -23.48228133
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 0.000 46.563
|
|
dielectric tensor component 3 : -0.000 0.000 7.307
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0301: real time 0.0304
|
|
FORNL : cpu time 15.6411: real time 15.6438
|
|
STRESS: cpu time 25.2869: real time 25.3362
|
|
FORCOR: cpu time 0.0703: real time 0.0704
|
|
OFIELD: cpu time 0.0071: real time 0.0071
|
|
FORLOC: cpu time 0.0328: real time 0.0329
|
|
FORNL : cpu time 15.6260: real time 15.6316
|
|
STRESS: cpu time 25.3979: real time 25.4341
|
|
FORCOR: cpu time 0.0667: real time 0.0668
|
|
OFIELD: cpu time 0.0122: real time 0.0123
|
|
FORNLD: cpu time 897.0488: real time 898.7595
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.46084 0.00050 -0.00243 ( 1.94653 -0.00000 -0.00000)
|
|
0.00051 43.46099 -0.00055 ( -0.00000 1.94648 -0.00001)
|
|
-0.00237 -0.00055-81.58096 ( -0.00000 -0.00001 -3.82912)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52125 0.00001 -0.00003
|
|
0.00001 0.52125 -0.00001
|
|
-0.00003 -0.00001 -0.97845
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.53617 -0.00001 -0.00002 2.59436 ( 0.21269 4.00000)
|
|
1.54402 4.45720 7.57170 0.00001 -0.00001 2.66520 ( 0.21299 4.00000)
|
|
0.00000 0.00000 10.08827 0.00000 -0.00006 2.93297 ( 0.21264 4.00000)
|
|
0.00000 0.00001 5.07336 -0.00000 0.00005 2.88536 ( 0.21292 4.00000)
|
|
0.00000 3.56576 2.53617 -0.00001 0.00001 2.59440 ( 0.21269 4.00000)
|
|
0.00000 1.78288 7.57170 -0.00001 0.00002 2.66526 ( 0.21299 4.00000)
|
|
1.54402 2.67433 10.08827 -0.00001 0.00002 2.93297 ( 0.21264 4.00000)
|
|
1.54402 2.67434 5.07336 0.00006 -0.00002 2.88543 ( 0.21292 4.00000)
|
|
1.54402 6.24009 2.53617 0.00007 -0.00005 2.59438 ( 0.21269 4.00000)
|
|
1.54402 9.80585 7.57170 -0.00003 0.00001 2.66531 ( 0.21299 4.00000)
|
|
0.00000 5.34865 10.08827 0.00001 0.00000 2.93302 ( 0.21264 4.00000)
|
|
0.00000 5.34866 5.07336 0.00002 -0.00001 2.88540 ( 0.21292 4.00000)
|
|
0.00000 8.91441 2.53617 0.00010 -0.00006 2.59440 ( 0.21269 4.00000)
|
|
0.00000 7.13153 7.57170 0.00007 0.00003 2.66525 ( 0.21299 4.00000)
|
|
1.54402 8.02298 10.08827 -0.00008 -0.00007 2.93298 ( 0.21264 4.00000)
|
|
1.54402 8.02299 5.07336 0.00001 0.00001 2.88539 ( 0.21292 4.00000)
|
|
4.63208 0.89144 2.53617 0.00002 0.00004 2.59442 ( 0.21269 4.00000)
|
|
4.63208 4.45720 7.57170 -0.00002 -0.00003 2.66527 ( 0.21299 4.00000)
|
|
3.08805 0.00000 10.08827 -0.00000 -0.00001 2.93292 ( 0.21264 4.00000)
|
|
3.08805 0.00001 5.07336 0.00008 -0.00007 2.88539 ( 0.21292 4.00000)
|
|
3.08805 3.56576 2.53617 0.00006 -0.00001 2.59441 ( 0.21269 4.00000)
|
|
3.08805 1.78288 7.57170 0.00002 0.00000 2.66521 ( 0.21299 4.00000)
|
|
4.63208 2.67433 10.08827 0.00005 -0.00002 2.93299 ( 0.21264 4.00000)
|
|
4.63208 2.67434 5.07336 -0.00006 0.00007 2.88539 ( 0.21292 4.00000)
|
|
4.63208 6.24009 2.53617 -0.00001 -0.00000 2.59436 ( 0.21269 4.00000)
|
|
4.63208 9.80585 7.57170 0.00000 0.00006 2.66522 ( 0.21299 4.00000)
|
|
3.08805 5.34865 10.08827 -0.00000 -0.00003 2.93297 ( 0.21264 4.00000)
|
|
3.08805 5.34866 5.07336 0.00002 -0.00004 2.88531 ( 0.21292 4.00000)
|
|
3.08805 8.91441 2.53617 -0.00002 -0.00002 2.59438 ( 0.21269 4.00000)
|
|
3.08805 7.13153 7.57170 -0.00004 0.00000 2.66526 ( 0.21299 4.00000)
|
|
4.63208 8.02298 10.08827 0.00004 -0.00003 2.93298 ( 0.21264 4.00000)
|
|
4.63208 8.02299 5.07336 -0.00002 0.00003 2.88535 ( 0.21292 4.00000)
|
|
7.72012 0.89144 2.53617 -0.00001 0.00002 2.59433 ( 0.21269 4.00000)
|
|
7.72012 4.45720 7.57170 -0.00001 0.00001 2.66528 ( 0.21299 4.00000)
|
|
6.17610 0.00000 10.08827 -0.00005 0.00001 2.93302 ( 0.21264 4.00000)
|
|
6.17610 0.00001 5.07336 0.00001 0.00003 2.88541 ( 0.21292 4.00000)
|
|
6.17610 3.56576 2.53617 0.00004 0.00001 2.59440 ( 0.21269 4.00000)
|
|
6.17610 1.78288 7.57170 -0.00000 -0.00004 2.66533 ( 0.21299 4.00000)
|
|
7.72012 2.67433 10.08827 -0.00001 -0.00002 2.93297 ( 0.21264 4.00000)
|
|
7.72012 2.67434 5.07336 0.00002 -0.00003 2.88536 ( 0.21292 4.00000)
|
|
7.72012 6.24009 2.53617 0.00006 -0.00002 2.59433 ( 0.21269 4.00000)
|
|
7.72012 9.80585 7.57170 -0.00002 0.00003 2.66526 ( 0.21299 4.00000)
|
|
6.17610 5.34865 10.08827 0.00000 -0.00004 2.93294 ( 0.21264 4.00000)
|
|
6.17610 5.34866 5.07336 0.00009 -0.00002 2.88536 ( 0.21292 4.00000)
|
|
6.17610 8.91441 2.53617 0.00007 0.00000 2.59441 ( 0.21269 4.00000)
|
|
6.17610 7.13153 7.57170 0.00002 -0.00000 2.66525 ( 0.21299 4.00000)
|
|
7.72012 8.02298 10.08827 -0.00002 -0.00002 2.93296 ( 0.21264 4.00000)
|
|
7.72012 8.02299 5.07336 0.00000 0.00001 2.88532 ( 0.21292 4.00000)
|
|
10.80818 0.89144 2.53617 0.00007 0.00005 2.59441 ( 0.21269 4.00000)
|
|
10.80818 4.45720 7.57170 -0.00001 0.00002 2.66525 ( 0.21299 4.00000)
|
|
9.26415 0.00000 10.08827 0.00004 0.00001 2.93295 ( 0.21264 4.00000)
|
|
9.26415 0.00001 5.07336 -0.00001 -0.00005 2.88540 ( 0.21292 4.00000)
|
|
9.26415 3.56576 2.53617 0.00002 -0.00001 2.59434 ( 0.21269 4.00000)
|
|
9.26415 1.78288 7.57170 0.00002 -0.00001 2.66521 ( 0.21299 4.00000)
|
|
10.80818 2.67433 10.08827 0.00004 -0.00002 2.93302 ( 0.21264 4.00000)
|
|
10.80818 2.67434 5.07336 0.00005 0.00002 2.88536 ( 0.21292 4.00000)
|
|
10.80818 6.24009 2.53617 -0.00006 -0.00003 2.59440 ( 0.21269 4.00000)
|
|
10.80818 9.80585 7.57170 0.00004 0.00005 2.66525 ( 0.21299 4.00000)
|
|
9.26415 5.34865 10.08827 0.00000 -0.00002 2.93307 ( 0.21264 4.00000)
|
|
9.26415 5.34866 5.07336 -0.00003 0.00003 2.88538 ( 0.21292 4.00000)
|
|
9.26415 8.91441 2.53617 -0.00006 -0.00005 2.59443 ( 0.21269 4.00000)
|
|
9.26415 7.13153 7.57170 0.00000 0.00001 2.66532 ( 0.21299 4.00000)
|
|
10.80818 8.02298 10.08827 -0.00000 0.00006 2.93294 ( 0.21264 4.00000)
|
|
10.80818 8.02299 5.07336 0.00006 -0.00005 2.88532 ( 0.21292 4.00000)
|
|
1.54402 0.89144 4.44620 -0.00011 -0.00000 -2.71190 ( -0.08942 4.00000)
|
|
1.54402 4.45721 9.46368 0.00007 -0.00008 -2.75321 ( -0.09006 4.00000)
|
|
0.00000 0.00000 1.88856 0.00006 -0.00007 -2.76924 ( -0.08861 4.00000)
|
|
0.00000 10.69730 6.95339 -0.00003 -0.00003 -2.83694 ( -0.09053 4.00000)
|
|
0.00000 3.56576 4.44620 -0.00011 0.00002 -2.71183 ( -0.08942 4.00000)
|
|
0.00000 1.78289 9.46368 0.00001 0.00007 -2.75324 ( -0.09006 4.00000)
|
|
1.54402 2.67433 1.88856 0.00007 -0.00001 -2.76909 ( -0.08861 4.00000)
|
|
1.54402 2.67433 6.95339 0.00012 -0.00007 -2.83695 ( -0.09053 4.00000)
|
|
1.54402 6.24010 4.44620 0.00002 -0.00010 -2.71196 ( -0.08942 4.00000)
|
|
1.54402 9.80586 9.46368 -0.00001 0.00011 -2.75335 ( -0.09006 4.00000)
|
|
0.00000 5.34865 1.88856 0.00012 -0.00007 -2.76921 ( -0.08861 4.00000)
|
|
0.00000 5.34865 6.95339 0.00006 0.00006 -2.83700 ( -0.09053 4.00000)
|
|
0.00000 8.91441 4.44620 0.00006 -0.00011 -2.71197 ( -0.08942 4.00000)
|
|
0.00000 7.13154 9.46368 0.00023 0.00004 -2.75327 ( -0.09006 4.00000)
|
|
1.54402 8.02298 1.88856 0.00005 0.00007 -2.76920 ( -0.08861 4.00000)
|
|
1.54402 8.02298 6.95339 -0.00001 -0.00011 -2.83693 ( -0.09053 4.00000)
|
|
4.63208 0.89144 4.44620 0.00018 -0.00002 -2.71199 ( -0.08942 4.00000)
|
|
4.63208 4.45721 9.46368 -0.00001 -0.00001 -2.75339 ( -0.09006 4.00000)
|
|
3.08805 0.00000 1.88856 0.00004 -0.00003 -2.76914 ( -0.08861 4.00000)
|
|
3.08805 10.69730 6.95339 0.00019 -0.00001 -2.83707 ( -0.09053 4.00000)
|
|
3.08805 3.56576 4.44620 0.00007 -0.00011 -2.71188 ( -0.08942 4.00000)
|
|
3.08805 1.78289 9.46368 -0.00002 -0.00003 -2.75319 ( -0.09006 4.00000)
|
|
4.63208 2.67433 1.88856 0.00014 -0.00000 -2.76918 ( -0.08861 4.00000)
|
|
4.63208 2.67433 6.95339 -0.00006 0.00003 -2.83696 ( -0.09053 4.00000)
|
|
4.63208 6.24010 4.44620 0.00004 0.00011 -2.71204 ( -0.08942 4.00000)
|
|
4.63208 9.80586 9.46368 -0.00003 0.00001 -2.75328 ( -0.09006 4.00000)
|
|
3.08805 5.34865 1.88856 0.00001 0.00008 -2.76912 ( -0.08861 4.00000)
|
|
3.08805 5.34865 6.95339 0.00011 -0.00004 -2.83702 ( -0.09053 4.00000)
|
|
3.08805 8.91441 4.44620 0.00002 -0.00002 -2.71189 ( -0.08942 4.00000)
|
|
3.08805 7.13154 9.46368 -0.00006 -0.00003 -2.75331 ( -0.09006 4.00000)
|
|
4.63208 8.02298 1.88856 0.00010 -0.00011 -2.76931 ( -0.08861 4.00000)
|
|
4.63208 8.02298 6.95339 0.00001 -0.00004 -2.83709 ( -0.09053 4.00000)
|
|
7.72012 0.89144 4.44620 -0.00009 0.00001 -2.71191 ( -0.08942 4.00000)
|
|
7.72012 4.45721 9.46368 0.00005 -0.00000 -2.75322 ( -0.09006 4.00000)
|
|
6.17610 0.00000 1.88856 0.00004 -0.00003 -2.76924 ( -0.08861 4.00000)
|
|
6.17610 10.69730 6.95339 0.00004 -0.00003 -2.83697 ( -0.09053 4.00000)
|
|
6.17610 3.56576 4.44620 -0.00004 0.00006 -2.71189 ( -0.08942 4.00000)
|
|
6.17610 1.78289 9.46368 0.00002 -0.00004 -2.75326 ( -0.09006 4.00000)
|
|
7.72012 2.67433 1.88856 0.00007 0.00001 -2.76928 ( -0.08861 4.00000)
|
|
7.72012 2.67433 6.95339 0.00017 0.00001 -2.83694 ( -0.09053 4.00000)
|
|
7.72012 6.24010 4.44620 -0.00010 -0.00007 -2.71202 ( -0.08942 4.00000)
|
|
7.72012 9.80586 9.46368 -0.00002 0.00001 -2.75337 ( -0.09006 4.00000)
|
|
6.17610 5.34865 1.88856 0.00001 -0.00013 -2.76930 ( -0.08861 4.00000)
|
|
6.17610 5.34865 6.95339 0.00014 0.00003 -2.83694 ( -0.09053 4.00000)
|
|
6.17610 8.91441 4.44620 -0.00006 0.00002 -2.71194 ( -0.08942 4.00000)
|
|
6.17610 7.13154 9.46368 -0.00005 0.00012 -2.75319 ( -0.09006 4.00000)
|
|
7.72012 8.02298 1.88856 0.00012 0.00016 -2.76905 ( -0.08861 4.00000)
|
|
7.72012 8.02298 6.95339 0.00010 -0.00006 -2.83692 ( -0.09053 4.00000)
|
|
10.80818 0.89144 4.44620 0.00016 0.00001 -2.71198 ( -0.08942 4.00000)
|
|
10.80818 4.45721 9.46368 -0.00010 0.00004 -2.75326 ( -0.09006 4.00000)
|
|
9.26415 0.00000 1.88856 0.00005 -0.00003 -2.76914 ( -0.08861 4.00000)
|
|
9.26415 10.69730 6.95339 0.00012 0.00003 -2.83712 ( -0.09053 4.00000)
|
|
9.26415 3.56576 4.44620 0.00001 -0.00009 -2.71200 ( -0.08942 4.00000)
|
|
9.26415 1.78289 9.46368 -0.00003 -0.00004 -2.75324 ( -0.09006 4.00000)
|
|
10.80818 2.67433 1.88856 0.00007 0.00004 -2.76924 ( -0.08861 4.00000)
|
|
10.80818 2.67433 6.95339 0.00002 -0.00008 -2.83698 ( -0.09053 4.00000)
|
|
10.80818 6.24010 4.44620 0.00008 0.00008 -2.71193 ( -0.08942 4.00000)
|
|
10.80818 9.80586 9.46368 -0.00004 0.00004 -2.75324 ( -0.09006 4.00000)
|
|
9.26415 5.34865 1.88856 0.00008 0.00003 -2.76918 ( -0.08861 4.00000)
|
|
9.26415 5.34865 6.95339 -0.00002 0.00004 -2.83687 ( -0.09053 4.00000)
|
|
9.26415 8.91441 4.44620 0.00004 -0.00004 -2.71193 ( -0.08942 4.00000)
|
|
9.26415 7.13154 9.46368 -0.00007 0.00003 -2.75326 ( -0.09006 4.00000)
|
|
10.80818 8.02298 1.88856 0.00009 0.00001 -2.76932 ( -0.08861 4.00000)
|
|
10.80818 8.02298 6.95339 0.00010 -0.00018 -2.83696 ( -0.09053 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00297 -0.00078 0.10569
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007683 0.000005 -0.000053
|
|
-0.000000 7.003913 0.000005
|
|
-0.000040 0.000028 7.307388
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007683 0.000005 -0.000053
|
|
-0.000000 7.003913 0.000005
|
|
-0.000040 0.000028 7.307388
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00139 0.00031 0.00028 -0.14061 -0.00049 48.57869
|
|
y -0.14047 0.14083 0.00047 -0.00036 48.57654 -0.00084
|
|
z 43.46084 43.46099 -81.58096 0.00051 -0.00055 -0.00243
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00002 0.00000 0.00000 -0.00169 -0.00001 0.58263
|
|
y -0.00168 0.00169 0.00001 -0.00000 0.58261 -0.00001
|
|
z 0.52125 0.52125 -0.97845 0.00001 -0.00001 -0.00003
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.65730 -0.00005 0.00006
|
|
2 0.00001 2.65714 0.00004
|
|
3 -0.00003 -0.00002 2.59353
|
|
ion 2
|
|
1 2.68127 -0.00004 -0.00008
|
|
2 0.00004 2.68106 0.00001
|
|
3 -0.00001 -0.00001 2.66438
|
|
ion 3
|
|
1 2.67669 -0.00000 -0.00003
|
|
2 0.00000 2.67660 0.00007
|
|
3 -0.00002 -0.00005 2.93215
|
|
ion 4
|
|
1 2.67675 0.00004 0.00000
|
|
2 -0.00005 2.67668 0.00001
|
|
3 -0.00003 0.00006 2.88453
|
|
ion 5
|
|
1 2.65728 -0.00002 -0.00000
|
|
2 0.00000 2.65718 -0.00004
|
|
3 -0.00003 0.00001 2.59357
|
|
ion 6
|
|
1 2.68120 0.00000 -0.00007
|
|
2 -0.00004 2.68114 0.00003
|
|
3 -0.00004 0.00003 2.66444
|
|
ion 7
|
|
1 2.67672 -0.00003 -0.00000
|
|
2 0.00006 2.67649 -0.00004
|
|
3 -0.00003 0.00003 2.93214
|
|
ion 8
|
|
1 2.67681 -0.00003 -0.00002
|
|
2 -0.00001 2.67666 -0.00001
|
|
3 0.00004 -0.00001 2.88460
|
|
ion 9
|
|
1 2.65730 -0.00001 -0.00001
|
|
2 -0.00009 2.65723 0.00003
|
|
3 0.00005 -0.00005 2.59356
|
|
ion 10
|
|
1 2.68126 0.00001 0.00001
|
|
2 0.00004 2.68106 0.00005
|
|
3 -0.00006 0.00002 2.66448
|
|
ion 11
|
|
1 2.67670 0.00001 0.00002
|
|
2 0.00003 2.67656 0.00000
|
|
3 -0.00001 0.00001 2.93219
|
|
ion 12
|
|
1 2.67673 0.00005 0.00006
|
|
2 -0.00002 2.67665 -0.00003
|
|
3 -0.00001 -0.00000 2.88458
|
|
ion 13
|
|
1 2.65729 0.00004 -0.00004
|
|
2 0.00004 2.65725 -0.00011
|
|
3 0.00008 -0.00005 2.59357
|
|
ion 14
|
|
1 2.68119 -0.00005 -0.00007
|
|
2 -0.00004 2.68112 0.00000
|
|
3 0.00005 0.00004 2.66442
|
|
ion 15
|
|
1 2.67671 -0.00000 -0.00003
|
|
2 0.00003 2.67653 0.00002
|
|
3 -0.00010 -0.00007 2.93216
|
|
ion 16
|
|
1 2.67679 0.00003 -0.00007
|
|
2 0.00004 2.67667 -0.00003
|
|
3 -0.00001 0.00002 2.88457
|
|
ion 17
|
|
1 2.65730 -0.00002 0.00002
|
|
2 -0.00005 2.65724 0.00001
|
|
3 -0.00000 0.00004 2.59360
|
|
ion 18
|
|
1 2.68125 -0.00001 -0.00004
|
|
2 0.00000 2.68113 -0.00002
|
|
3 -0.00004 -0.00003 2.66445
|
|
ion 19
|
|
1 2.67675 0.00002 0.00001
|
|
2 -0.00001 2.67656 -0.00000
|
|
3 -0.00003 -0.00000 2.93209
|
|
ion 20
|
|
1 2.67677 -0.00004 -0.00003
|
|
2 0.00008 2.67662 0.00001
|
|
3 0.00006 -0.00006 2.88456
|
|
ion 21
|
|
1 2.65735 -0.00000 0.00001
|
|
2 0.00011 2.65720 -0.00003
|
|
3 0.00004 0.00000 2.59358
|
|
ion 22
|
|
1 2.68123 -0.00001 0.00003
|
|
2 -0.00005 2.68107 0.00008
|
|
3 -0.00001 0.00001 2.66439
|
|
ion 23
|
|
1 2.67669 0.00009 -0.00007
|
|
2 -0.00007 2.67651 0.00002
|
|
3 0.00003 -0.00001 2.93216
|
|
ion 24
|
|
1 2.67681 0.00001 -0.00001
|
|
2 0.00001 2.67660 -0.00003
|
|
3 -0.00008 0.00008 2.88456
|
|
ion 25
|
|
1 2.65729 0.00005 0.00002
|
|
2 0.00001 2.65724 -0.00001
|
|
3 -0.00003 0.00000 2.59353
|
|
ion 26
|
|
1 2.68122 0.00001 -0.00001
|
|
2 -0.00004 2.68109 0.00001
|
|
3 -0.00002 0.00007 2.66440
|
|
ion 27
|
|
1 2.67675 0.00005 -0.00001
|
|
2 0.00006 2.67657 0.00004
|
|
3 -0.00003 -0.00002 2.93215
|
|
ion 28
|
|
1 2.67684 -0.00003 -0.00003
|
|
2 0.00009 2.67664 -0.00005
|
|
3 -0.00001 -0.00004 2.88448
|
|
ion 29
|
|
1 2.65734 -0.00000 -0.00000
|
|
2 0.00003 2.65716 0.00001
|
|
3 -0.00004 -0.00002 2.59356
|
|
ion 30
|
|
1 2.68127 -0.00001 0.00003
|
|
2 -0.00002 2.68110 0.00010
|
|
3 -0.00006 0.00001 2.66443
|
|
ion 31
|
|
1 2.67666 0.00003 -0.00004
|
|
2 -0.00006 2.67655 -0.00001
|
|
3 0.00002 -0.00003 2.93216
|
|
ion 32
|
|
1 2.67676 -0.00002 0.00003
|
|
2 -0.00003 2.67663 0.00005
|
|
3 -0.00005 0.00003 2.88452
|
|
ion 33
|
|
1 2.65733 -0.00003 0.00001
|
|
2 -0.00001 2.65720 -0.00006
|
|
3 -0.00003 0.00003 2.59351
|
|
ion 34
|
|
1 2.68122 0.00003 -0.00004
|
|
2 -0.00000 2.68113 0.00001
|
|
3 -0.00003 0.00002 2.66445
|
|
ion 35
|
|
1 2.67670 -0.00007 -0.00004
|
|
2 0.00008 2.67644 -0.00003
|
|
3 -0.00008 0.00002 2.93219
|
|
ion 36
|
|
1 2.67674 0.00001 -0.00006
|
|
2 -0.00003 2.67668 -0.00004
|
|
3 -0.00001 0.00003 2.88458
|
|
ion 37
|
|
1 2.65726 0.00001 0.00004
|
|
2 -0.00001 2.65720 -0.00003
|
|
3 0.00002 0.00002 2.59357
|
|
ion 38
|
|
1 2.68122 0.00000 -0.00004
|
|
2 -0.00002 2.68104 0.00002
|
|
3 -0.00003 -0.00003 2.66451
|
|
ion 39
|
|
1 2.67671 -0.00001 0.00003
|
|
2 0.00003 2.67653 0.00004
|
|
3 -0.00003 -0.00001 2.93215
|
|
ion 40
|
|
1 2.67682 -0.00000 -0.00003
|
|
2 0.00001 2.67668 -0.00001
|
|
3 -0.00000 -0.00003 2.88453
|
|
ion 41
|
|
1 2.65731 -0.00001 -0.00002
|
|
2 0.00001 2.65715 -0.00002
|
|
3 0.00004 -0.00002 2.59351
|
|
ion 42
|
|
1 2.68125 -0.00004 0.00000
|
|
2 -0.00005 2.68106 0.00006
|
|
3 -0.00004 0.00004 2.66444
|
|
ion 43
|
|
1 2.67672 -0.00002 -0.00002
|
|
2 0.00002 2.67654 -0.00003
|
|
3 -0.00002 -0.00003 2.93212
|
|
ion 44
|
|
1 2.67675 -0.00002 -0.00002
|
|
2 -0.00002 2.67666 -0.00001
|
|
3 0.00006 -0.00002 2.88453
|
|
ion 45
|
|
1 2.65727 0.00000 -0.00002
|
|
2 -0.00001 2.65721 0.00007
|
|
3 0.00005 0.00001 2.59358
|
|
ion 46
|
|
1 2.68121 -0.00001 -0.00001
|
|
2 -0.00002 2.68108 0.00005
|
|
3 -0.00000 0.00000 2.66442
|
|
ion 47
|
|
1 2.67674 0.00000 -0.00001
|
|
2 0.00004 2.67660 0.00005
|
|
3 -0.00004 -0.00002 2.93213
|
|
ion 48
|
|
1 2.67677 0.00002 -0.00005
|
|
2 -0.00002 2.67668 0.00002
|
|
3 -0.00002 0.00002 2.88449
|
|
ion 49
|
|
1 2.65733 0.00003 0.00004
|
|
2 0.00015 2.65718 -0.00000
|
|
3 0.00005 0.00005 2.59358
|
|
ion 50
|
|
1 2.68122 -0.00000 -0.00003
|
|
2 0.00002 2.68113 0.00007
|
|
3 -0.00003 0.00002 2.66443
|
|
ion 51
|
|
1 2.67667 0.00006 -0.00004
|
|
2 -0.00001 2.67655 -0.00001
|
|
3 0.00002 0.00001 2.93212
|
|
ion 52
|
|
1 2.67680 -0.00003 -0.00003
|
|
2 0.00009 2.67663 -0.00003
|
|
3 -0.00004 -0.00004 2.88458
|
|
ion 53
|
|
1 2.65732 0.00002 0.00004
|
|
2 -0.00007 2.65720 0.00008
|
|
3 -0.00000 -0.00000 2.59352
|
|
ion 54
|
|
1 2.68125 -0.00003 -0.00001
|
|
2 0.00001 2.68110 0.00004
|
|
3 -0.00000 -0.00000 2.66438
|
|
ion 55
|
|
1 2.67670 0.00001 -0.00004
|
|
2 0.00008 2.67648 -0.00004
|
|
3 0.00002 -0.00001 2.93219
|
|
ion 56
|
|
1 2.67676 0.00001 0.00001
|
|
2 -0.00005 2.67660 -0.00001
|
|
3 0.00003 0.00002 2.88454
|
|
ion 57
|
|
1 2.65727 0.00004 0.00003
|
|
2 0.00003 2.65720 0.00000
|
|
3 -0.00008 -0.00003 2.59357
|
|
ion 58
|
|
1 2.68125 0.00002 0.00000
|
|
2 -0.00001 2.68106 0.00000
|
|
3 0.00001 0.00006 2.66442
|
|
ion 59
|
|
1 2.67667 0.00010 -0.00005
|
|
2 -0.00003 2.67654 -0.00000
|
|
3 -0.00002 -0.00001 2.93224
|
|
ion 60
|
|
1 2.67679 0.00001 -0.00007
|
|
2 0.00005 2.67662 -0.00005
|
|
3 -0.00006 0.00004 2.88456
|
|
ion 61
|
|
1 2.65723 0.00004 0.00004
|
|
2 -0.00002 2.65720 0.00003
|
|
3 -0.00008 -0.00004 2.59360
|
|
ion 62
|
|
1 2.68125 -0.00004 -0.00002
|
|
2 -0.00005 2.68112 0.00008
|
|
3 -0.00002 0.00002 2.66449
|
|
ion 63
|
|
1 2.67674 0.00003 -0.00001
|
|
2 -0.00006 2.67652 -0.00001
|
|
3 -0.00003 0.00007 2.93212
|
|
ion 64
|
|
1 2.67681 -0.00004 -0.00005
|
|
2 0.00003 2.67661 0.00000
|
|
3 0.00004 -0.00005 2.88450
|
|
ion 65
|
|
1 -2.69561 0.00014 -0.00003
|
|
2 0.00006 -2.69536 -0.00008
|
|
3 -0.00013 0.00000 -2.71272
|
|
ion 66
|
|
1 -2.69609 -0.00001 -0.00003
|
|
2 -0.00006 -2.69596 -0.00005
|
|
3 0.00005 -0.00007 -2.75403
|
|
ion 67
|
|
1 -2.63872 -0.00005 -0.00002
|
|
2 0.00001 -2.63860 0.00002
|
|
3 0.00004 -0.00006 -2.77007
|
|
ion 68
|
|
1 -2.66169 0.00006 0.00001
|
|
2 -0.00005 -2.66149 -0.00003
|
|
3 -0.00005 -0.00002 -2.83777
|
|
ion 69
|
|
1 -2.69557 -0.00002 0.00007
|
|
2 0.00016 -2.69535 0.00002
|
|
3 -0.00014 0.00002 -2.71266
|
|
ion 70
|
|
1 -2.69605 -0.00001 -0.00004
|
|
2 -0.00033 -2.69591 0.00000
|
|
3 -0.00001 0.00008 -2.75407
|
|
ion 71
|
|
1 -2.63881 0.00005 -0.00002
|
|
2 -0.00014 -2.63853 -0.00007
|
|
3 0.00004 -0.00000 -2.76991
|
|
ion 72
|
|
1 -2.66161 -0.00000 -0.00001
|
|
2 0.00001 -2.66162 0.00000
|
|
3 0.00010 -0.00006 -2.83777
|
|
ion 73
|
|
1 -2.69561 0.00018 0.00000
|
|
2 0.00004 -2.69530 -0.00003
|
|
3 -0.00001 -0.00010 -2.71278
|
|
ion 74
|
|
1 -2.69608 -0.00004 -0.00002
|
|
2 -0.00004 -2.69584 -0.00008
|
|
3 -0.00003 0.00012 -2.75417
|
|
ion 75
|
|
1 -2.63871 -0.00005 -0.00003
|
|
2 0.00018 -2.63857 0.00002
|
|
3 0.00009 -0.00006 -2.77004
|
|
ion 76
|
|
1 -2.66162 0.00006 -0.00004
|
|
2 -0.00015 -2.66152 -0.00005
|
|
3 0.00003 0.00006 -2.83782
|
|
ion 77
|
|
1 -2.69547 0.00004 0.00013
|
|
2 0.00006 -2.69538 0.00004
|
|
3 0.00003 -0.00011 -2.71279
|
|
ion 78
|
|
1 -2.69610 -0.00001 0.00011
|
|
2 0.00003 -2.69600 0.00002
|
|
3 0.00021 0.00005 -2.75410
|
|
ion 79
|
|
1 -2.63886 0.00004 -0.00005
|
|
2 -0.00014 -2.63853 -0.00004
|
|
3 0.00002 0.00008 -2.77002
|
|
ion 80
|
|
1 -2.66166 -0.00004 0.00009
|
|
2 -0.00005 -2.66164 0.00010
|
|
3 -0.00003 -0.00010 -2.83776
|
|
ion 81
|
|
1 -2.69543 0.00003 0.00000
|
|
2 0.00014 -2.69548 0.00002
|
|
3 0.00015 -0.00002 -2.71282
|
|
ion 82
|
|
1 -2.69605 -0.00020 0.00004
|
|
2 -0.00006 -2.69598 0.00011
|
|
3 -0.00003 -0.00001 -2.75422
|
|
ion 83
|
|
1 -2.63881 -0.00005 0.00008
|
|
2 0.00005 -2.63850 -0.00002
|
|
3 0.00002 -0.00003 -2.76996
|
|
ion 84
|
|
1 -2.66158 -0.00004 0.00001
|
|
2 0.00001 -2.66169 -0.00006
|
|
3 0.00017 -0.00000 -2.83789
|
|
ion 85
|
|
1 -2.69550 0.00013 -0.00003
|
|
2 0.00006 -2.69539 -0.00010
|
|
3 0.00005 -0.00011 -2.71270
|
|
ion 86
|
|
1 -2.69603 0.00000 0.00005
|
|
2 -0.00008 -2.69591 -0.00011
|
|
3 -0.00004 -0.00003 -2.75402
|
|
ion 87
|
|
1 -2.63873 -0.00005 0.00006
|
|
2 -0.00015 -2.63859 0.00008
|
|
3 0.00012 0.00000 -2.77000
|
|
ion 88
|
|
1 -2.66162 0.00002 0.00008
|
|
2 -0.00005 -2.66152 -0.00008
|
|
3 -0.00008 0.00004 -2.83779
|
|
ion 89
|
|
1 -2.69556 0.00001 0.00000
|
|
2 0.00003 -2.69544 0.00005
|
|
3 0.00001 0.00012 -2.71286
|
|
ion 90
|
|
1 -2.69609 -0.00011 0.00012
|
|
2 -0.00003 -2.69595 0.00002
|
|
3 -0.00005 0.00002 -2.75410
|
|
ion 91
|
|
1 -2.63876 -0.00010 0.00011
|
|
2 0.00019 -2.63858 -0.00017
|
|
3 -0.00002 0.00009 -2.76995
|
|
ion 92
|
|
1 -2.66163 -0.00008 -0.00005
|
|
2 0.00003 -2.66163 0.00001
|
|
3 0.00008 -0.00004 -2.83785
|
|
ion 93
|
|
1 -2.69556 0.00013 -0.00005
|
|
2 0.00007 -2.69533 0.00001
|
|
3 -0.00000 -0.00001 -2.71272
|
|
ion 94
|
|
1 -2.69602 -0.00013 0.00001
|
|
2 -0.00008 -2.69589 -0.00006
|
|
3 -0.00008 -0.00002 -2.75413
|
|
ion 95
|
|
1 -2.63884 -0.00004 0.00010
|
|
2 -0.00011 -2.63855 0.00013
|
|
3 0.00008 -0.00010 -2.77014
|
|
ion 96
|
|
1 -2.66159 -0.00003 0.00002
|
|
2 0.00000 -2.66159 -0.00009
|
|
3 -0.00002 -0.00003 -2.83791
|
|
ion 97
|
|
1 -2.69559 0.00009 -0.00003
|
|
2 0.00006 -2.69537 -0.00012
|
|
3 -0.00011 0.00001 -2.71273
|
|
ion 98
|
|
1 -2.69616 0.00006 -0.00008
|
|
2 -0.00010 -2.69584 -0.00004
|
|
3 0.00003 0.00000 -2.75405
|
|
ion 99
|
|
1 -2.63882 -0.00008 -0.00002
|
|
2 0.00008 -2.63841 -0.00006
|
|
3 0.00002 -0.00002 -2.77006
|
|
ion 100
|
|
1 -2.66169 -0.00001 0.00005
|
|
2 0.00013 -2.66159 0.00014
|
|
3 0.00002 -0.00002 -2.83780
|
|
ion 101
|
|
1 -2.69554 0.00010 0.00020
|
|
2 0.00001 -2.69534 0.00013
|
|
3 -0.00006 0.00006 -2.71272
|
|
ion 102
|
|
1 -2.69612 -0.00004 0.00002
|
|
2 0.00007 -2.69599 -0.00006
|
|
3 -0.00000 -0.00004 -2.75408
|
|
ion 103
|
|
1 -2.63879 -0.00001 -0.00002
|
|
2 0.00005 -2.63861 -0.00008
|
|
3 0.00004 0.00002 -2.77010
|
|
ion 104
|
|
1 -2.66163 0.00001 -0.00009
|
|
2 -0.00009 -2.66151 -0.00013
|
|
3 0.00015 0.00002 -2.83777
|
|
ion 105
|
|
1 -2.69555 0.00019 -0.00004
|
|
2 0.00006 -2.69536 -0.00005
|
|
3 -0.00012 -0.00006 -2.71285
|
|
ion 106
|
|
1 -2.69608 0.00004 0.00000
|
|
2 -0.00024 -2.69589 -0.00003
|
|
3 -0.00005 0.00002 -2.75420
|
|
ion 107
|
|
1 -2.63881 0.00000 -0.00008
|
|
2 -0.00006 -2.63857 0.00001
|
|
3 -0.00001 -0.00012 -2.77013
|
|
ion 108
|
|
1 -2.66160 -0.00005 0.00012
|
|
2 0.00005 -2.66161 0.00012
|
|
3 0.00011 0.00004 -2.83776
|
|
ion 109
|
|
1 -2.69552 0.00011 0.00008
|
|
2 0.00014 -2.69542 0.00009
|
|
3 -0.00008 0.00003 -2.71277
|
|
ion 110
|
|
1 -2.69603 -0.00004 0.00003
|
|
2 -0.00010 -2.69611 -0.00007
|
|
3 -0.00007 0.00013 -2.75402
|
|
ion 111
|
|
1 -2.63876 -0.00006 -0.00008
|
|
2 -0.00001 -2.63858 -0.00008
|
|
3 0.00009 0.00017 -2.76987
|
|
ion 112
|
|
1 -2.66159 -0.00003 -0.00003
|
|
2 0.00001 -2.66153 -0.00004
|
|
3 0.00008 -0.00006 -2.83774
|
|
ion 113
|
|
1 -2.69555 0.00005 -0.00001
|
|
2 0.00007 -2.69543 0.00015
|
|
3 0.00013 0.00002 -2.71280
|
|
ion 114
|
|
1 -2.69608 -0.00018 -0.00003
|
|
2 0.00003 -2.69599 0.00002
|
|
3 -0.00012 0.00005 -2.75409
|
|
ion 115
|
|
1 -2.63883 -0.00003 0.00007
|
|
2 -0.00007 -2.63857 -0.00002
|
|
3 0.00002 -0.00003 -2.76997
|
|
ion 116
|
|
1 -2.66162 0.00003 -0.00007
|
|
2 -0.00010 -2.66164 -0.00011
|
|
3 0.00010 0.00003 -2.83795
|
|
ion 117
|
|
1 -2.69557 0.00020 -0.00002
|
|
2 0.00002 -2.69538 -0.00010
|
|
3 -0.00001 -0.00009 -2.71283
|
|
ion 118
|
|
1 -2.69606 -0.00013 0.00006
|
|
2 -0.00010 -2.69590 -0.00002
|
|
3 -0.00005 -0.00003 -2.75406
|
|
ion 119
|
|
1 -2.63878 0.00006 0.00010
|
|
2 0.00006 -2.63857 0.00000
|
|
3 0.00004 0.00005 -2.77006
|
|
ion 120
|
|
1 -2.66164 -0.00017 0.00003
|
|
2 0.00012 -2.66168 0.00013
|
|
3 -0.00000 -0.00007 -2.83780
|
|
ion 121
|
|
1 -2.69556 0.00008 -0.00002
|
|
2 0.00009 -2.69545 0.00006
|
|
3 0.00006 0.00009 -2.71275
|
|
ion 122
|
|
1 -2.69605 -0.00011 0.00001
|
|
2 -0.00008 -2.69602 0.00009
|
|
3 -0.00006 0.00004 -2.75406
|
|
ion 123
|
|
1 -2.63884 0.00007 0.00007
|
|
2 -0.00012 -2.63859 0.00009
|
|
3 0.00006 0.00003 -2.77000
|
|
ion 124
|
|
1 -2.66156 -0.00001 -0.00005
|
|
2 -0.00005 -2.66161 0.00002
|
|
3 -0.00004 0.00004 -2.83770
|
|
ion 125
|
|
1 -2.69557 0.00010 -0.00010
|
|
2 0.00002 -2.69533 -0.00012
|
|
3 0.00002 -0.00004 -2.71276
|
|
ion 126
|
|
1 -2.69604 -0.00012 -0.00001
|
|
2 0.00003 -2.69592 0.00008
|
|
3 -0.00010 0.00004 -2.75408
|
|
ion 127
|
|
1 -2.63869 -0.00003 -0.00003
|
|
2 -0.00002 -2.63856 -0.00005
|
|
3 0.00007 0.00002 -2.77015
|
|
ion 128
|
|
1 -2.66154 -0.00009 0.00010
|
|
2 0.00016 -2.66157 0.00011
|
|
3 0.00007 -0.00018 -2.83778
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 14737.5964: real time 14758.9706
|
|
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): 14786.241
|
|
User time (sec): 14589.267
|
|
System time (sec): 196.974
|
|
Elapsed time (sec): 14809.371
|
|
|
|
Maximum memory used (kb): 11821168.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24723828
|
|
Major page faults: 0
|
|
Voluntary context switches: 280984
|