10912 lines
444 KiBLFS
Plaintext
10912 lines
444 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 07:14:02
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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 0.248- 71 1.89 67 1.89 83 1.89 65 1.92 7 3.09 3 3.09 19 3.09 13 3.09
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29 3.09 21 3.09 5 3.09 17 3.09 49 3.09 8 3.12 20 3.12 4 3.12
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2 0.125 0.417 0.752- 66 1.89 76 1.89 92 1.89 72 1.89 11 3.07 27 3.07 7 3.07 14 3.09
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22 3.09 6 3.09 30 3.09 18 3.09 50 3.09 12 3.10 28 3.10 8 3.10
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3 0.000 0.000 0.999- 70 1.88 74 1.88 122 1.88 67 1.89 10 3.07 58 3.07 6 3.07 13 3.09
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49 3.09 1 3.09 7 3.09 55 3.09 15 3.09 63 3.09 51 3.09 19 3.09
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4 0.000 0.000 0.501- 65 1.89 113 1.89 77 1.89 68 1.90 8 3.09 56 3.09 16 3.09 64 3.09
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20 3.09 52 3.09 58 3.10 10 3.10 6 3.10 13 3.12 1 3.12 49 3.12
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5 0.000 0.333 0.248- 75 1.89 71 1.89 119 1.89 69 1.92 11 3.09 7 3.09 55 3.09 9 3.09
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57 3.09 1 3.09 49 3.09 21 3.09 53 3.09 12 3.12 56 3.12 8 3.12
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6 0.000 0.167 0.752- 70 1.89 72 1.89 120 1.89 68 1.89 7 3.07 55 3.07 3 3.07 10 3.09
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50 3.09 2 3.09 58 3.09 22 3.09 54 3.09 56 3.10 8 3.10 4 3.10
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7 0.125 0.250 0.999- 66 1.88 70 1.88 86 1.88 71 1.89 6 3.07 22 3.07 2 3.07 1 3.09
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21 3.09 5 3.09 19 3.09 3 3.09 11 3.09 27 3.09 23 3.09 55 3.09
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8 0.125 0.250 0.501- 65 1.89 69 1.89 85 1.89 72 1.90 4 3.09 20 3.09 12 3.09 28 3.09
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24 3.09 56 3.09 22 3.10 6 3.10 2 3.10 1 3.12 5 3.12 21 3.12
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9 0.125 0.583 0.248- 79 1.89 75 1.89 91 1.89 73 1.92 15 3.09 11 3.09 27 3.09 5 3.09
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21 3.09 13 3.09 29 3.09 25 3.09 57 3.09 16 3.12 12 3.12 28 3.12
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10 0.125 0.917 0.752- 74 1.89 68 1.89 84 1.89 80 1.89 3 3.07 19 3.07 15 3.07 6 3.09
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14 3.09 22 3.09 30 3.09 26 3.09 58 3.09 4 3.10 20 3.10 16 3.10
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11 0.000 0.500 0.999- 78 1.88 66 1.88 114 1.88 75 1.89 2 3.07 50 3.07 14 3.07 5 3.09
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9 3.09 57 3.09 7 3.09 55 3.09 15 3.09 63 3.09 59 3.09 27 3.09
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12 0.000 0.500 0.501- 73 1.89 121 1.89 69 1.89 76 1.90 8 3.09 16 3.09 56 3.09 64 3.09
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60 3.09 28 3.09 50 3.10 2 3.10 14 3.10 5 3.12 9 3.12 57 3.12
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13 0.000 0.833 0.248- 67 1.89 79 1.89 127 1.89 77 1.92 3 3.09 15 3.09 63 3.09 49 3.09
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1 3.09 57 3.09 9 3.09 61 3.09 29 3.09 4 3.12 16 3.12 64 3.12
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14 0.000 0.667 0.752- 78 1.89 80 1.89 128 1.89 76 1.89 15 3.07 63 3.07 11 3.07 10 3.09
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50 3.09 58 3.09 2 3.09 62 3.09 30 3.09 16 3.10 64 3.10 12 3.10
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15 0.125 0.750 0.999- 74 1.88 78 1.88 94 1.88 79 1.89 14 3.07 30 3.07 10 3.07 9 3.09
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29 3.09 13 3.09 19 3.09 27 3.09 3 3.09 11 3.09 31 3.09 63 3.09
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16 0.125 0.750 0.501- 77 1.89 93 1.89 73 1.89 80 1.90 12 3.09 28 3.09 20 3.09 4 3.09
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32 3.09 64 3.09 14 3.10 30 3.10 10 3.10 9 3.12 29 3.12 13 3.12
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17 0.375 0.083 0.248- 87 1.89 83 1.89 99 1.89 81 1.92 23 3.09 19 3.09 35 3.09 29 3.09
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45 3.09 37 3.09 21 3.09 33 3.09 1 3.09 24 3.12 20 3.12 36 3.12
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18 0.375 0.417 0.752- 82 1.89 92 1.89 108 1.89 88 1.89 27 3.07 43 3.07 23 3.07 30 3.09
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38 3.09 22 3.09 46 3.09 34 3.09 2 3.09 44 3.10 28 3.10 24 3.10
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19 0.250 0.000 0.999- 86 1.88 74 1.88 90 1.88 83 1.89 10 3.07 26 3.07 22 3.07 29 3.09
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17 3.09 1 3.09 23 3.09 7 3.09 15 3.09 31 3.09 3 3.09 35 3.09
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20 0.250 0.000 0.501- 65 1.89 81 1.89 93 1.89 84 1.90 8 3.09 24 3.09 16 3.09 32 3.09
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4 3.09 36 3.09 10 3.10 26 3.10 22 3.10 29 3.12 1 3.12 17 3.12
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21 0.250 0.333 0.248- 91 1.89 87 1.89 71 1.89 85 1.92 27 3.09 23 3.09 7 3.09 25 3.09
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9 3.09 17 3.09 1 3.09 5 3.09 37 3.09 28 3.12 8 3.12 24 3.12
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22 0.250 0.167 0.752- 86 1.89 72 1.89 88 1.89 84 1.89 7 3.07 23 3.07 19 3.07 18 3.09
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2 3.09 10 3.09 26 3.09 6 3.09 38 3.09 8 3.10 24 3.10 20 3.10
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23 0.375 0.250 0.999- 82 1.88 86 1.88 102 1.88 87 1.89 22 3.07 38 3.07 18 3.07 17 3.09
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37 3.09 21 3.09 35 3.09 19 3.09 27 3.09 43 3.09 39 3.09 7 3.09
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24 0.375 0.250 0.501- 81 1.89 85 1.89 101 1.89 88 1.90 20 3.09 36 3.09 28 3.09 44 3.09
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40 3.09 8 3.09 22 3.10 38 3.10 18 3.10 17 3.12 37 3.12 21 3.12
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25 0.375 0.583 0.248- 95 1.89 91 1.89 107 1.89 89 1.92 31 3.09 27 3.09 43 3.09 21 3.09
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37 3.09 29 3.09 45 3.09 9 3.09 41 3.09 32 3.12 44 3.12 28 3.12
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26 0.375 0.917 0.752- 90 1.89 84 1.89 100 1.89 96 1.89 19 3.07 35 3.07 31 3.07 22 3.09
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30 3.09 38 3.09 46 3.09 42 3.09 10 3.09 36 3.10 20 3.10 32 3.10
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27 0.250 0.500 0.999- 94 1.88 82 1.88 66 1.88 91 1.89 2 3.07 18 3.07 30 3.07 21 3.09
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25 3.09 9 3.09 23 3.09 7 3.09 15 3.09 31 3.09 11 3.09 43 3.09
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28 0.250 0.500 0.501- 73 1.89 89 1.89 85 1.89 92 1.90 8 3.09 16 3.09 24 3.09 32 3.09
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12 3.09 44 3.09 18 3.10 2 3.10 30 3.10 21 3.12 25 3.12 9 3.12
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29 0.250 0.833 0.248- 83 1.89 79 1.89 95 1.89 93 1.92 19 3.09 15 3.09 31 3.09 1 3.09
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17 3.09 25 3.09 9 3.09 13 3.09 45 3.09 20 3.12 32 3.12 16 3.12
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30 0.250 0.667 0.752- 94 1.89 80 1.89 96 1.89 92 1.89 15 3.07 31 3.07 27 3.07 18 3.09
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26 3.09 10 3.09 2 3.09 14 3.09 46 3.09 32 3.10 16 3.10 28 3.10
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31 0.375 0.750 0.999- 90 1.88 94 1.88 110 1.88 95 1.89 30 3.07 46 3.07 26 3.07 25 3.09
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45 3.09 29 3.09 35 3.09 43 3.09 19 3.09 27 3.09 15 3.09 47 3.09
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32 0.375 0.750 0.501- 93 1.89 109 1.89 89 1.89 96 1.90 28 3.09 44 3.09 36 3.09 20 3.09
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16 3.09 48 3.09 46 3.10 30 3.10 26 3.10 25 3.12 29 3.12 45 3.12
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33 0.625 0.083 0.248- 103 1.89 99 1.89 115 1.89 97 1.92 39 3.09 35 3.09 51 3.09 45 3.09
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61 3.09 53 3.09 37 3.09 49 3.09 17 3.09 40 3.12 36 3.12 52 3.12
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34 0.625 0.417 0.752- 98 1.89 108 1.89 124 1.89 104 1.89 43 3.07 59 3.07 39 3.07 46 3.09
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54 3.09 38 3.09 62 3.09 50 3.09 18 3.09 60 3.10 44 3.10 40 3.10
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35 0.500 0.000 0.999- 102 1.88 90 1.88 106 1.88 99 1.89 26 3.07 42 3.07 38 3.07 45 3.09
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33 3.09 17 3.09 39 3.09 23 3.09 31 3.09 47 3.09 19 3.09 51 3.09
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36 0.500 0.000 0.501- 81 1.89 97 1.89 109 1.89 100 1.90 24 3.09 40 3.09 32 3.09 48 3.09
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20 3.09 52 3.09 26 3.10 42 3.10 38 3.10 45 3.12 17 3.12 33 3.12
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37 0.500 0.333 0.248- 107 1.89 103 1.89 87 1.89 101 1.92 43 3.09 39 3.09 23 3.09 41 3.09
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25 3.09 33 3.09 17 3.09 21 3.09 53 3.09 44 3.12 24 3.12 40 3.12
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38 0.500 0.167 0.752- 102 1.89 88 1.89 104 1.89 100 1.89 23 3.07 39 3.07 35 3.07 34 3.09
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18 3.09 26 3.09 42 3.09 22 3.09 54 3.09 24 3.10 40 3.10 36 3.10
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39 0.625 0.250 0.999- 98 1.88 102 1.88 118 1.88 103 1.89 38 3.07 54 3.07 34 3.07 33 3.09
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53 3.09 37 3.09 51 3.09 35 3.09 43 3.09 59 3.09 55 3.09 23 3.09
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40 0.625 0.250 0.501- 97 1.89 101 1.89 117 1.89 104 1.90 36 3.09 52 3.09 44 3.09 60 3.09
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56 3.09 24 3.09 38 3.10 54 3.10 34 3.10 33 3.12 53 3.12 37 3.12
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41 0.625 0.583 0.248- 111 1.89 107 1.89 123 1.89 105 1.92 47 3.09 43 3.09 59 3.09 37 3.09
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53 3.09 45 3.09 61 3.09 25 3.09 57 3.09 48 3.12 60 3.12 44 3.12
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42 0.625 0.917 0.752- 106 1.89 100 1.89 116 1.89 112 1.89 35 3.07 51 3.07 47 3.07 38 3.09
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46 3.09 54 3.09 62 3.09 58 3.09 26 3.09 52 3.10 36 3.10 48 3.10
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43 0.500 0.500 0.999- 110 1.88 98 1.88 82 1.88 107 1.89 18 3.07 34 3.07 46 3.07 37 3.09
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41 3.09 25 3.09 39 3.09 23 3.09 31 3.09 47 3.09 27 3.09 59 3.09
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44 0.500 0.500 0.501- 89 1.89 105 1.89 101 1.89 108 1.90 24 3.09 32 3.09 40 3.09 48 3.09
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28 3.09 60 3.09 34 3.10 18 3.10 46 3.10 37 3.12 41 3.12 25 3.12
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45 0.500 0.833 0.248- 99 1.89 95 1.89 111 1.89 109 1.92 35 3.09 31 3.09 47 3.09 17 3.09
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33 3.09 41 3.09 25 3.09 29 3.09 61 3.09 36 3.12 48 3.12 32 3.12
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46 0.500 0.667 0.752- 110 1.89 96 1.89 112 1.89 108 1.89 31 3.07 47 3.07 43 3.07 34 3.09
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42 3.09 26 3.09 18 3.09 30 3.09 62 3.09 48 3.10 32 3.10 44 3.10
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47 0.625 0.750 0.999- 106 1.88 110 1.88 126 1.88 111 1.89 46 3.07 62 3.07 42 3.07 41 3.09
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61 3.09 45 3.09 51 3.09 59 3.09 35 3.09 43 3.09 31 3.09 63 3.09
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48 0.625 0.750 0.501- 109 1.89 125 1.89 105 1.89 112 1.90 44 3.09 60 3.09 52 3.09 36 3.09
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32 3.09 64 3.09 62 3.10 46 3.10 42 3.10 41 3.12 45 3.12 61 3.12
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49 0.875 0.083 0.248- 119 1.89 115 1.89 67 1.89 113 1.92 55 3.09 51 3.09 3 3.09 13 3.09
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61 3.09 5 3.09 53 3.09 1 3.09 33 3.09 56 3.12 4 3.12 52 3.12
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50 0.875 0.417 0.752- 114 1.89 76 1.89 124 1.89 120 1.89 11 3.07 59 3.07 55 3.07 54 3.09
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6 3.09 14 3.09 62 3.09 2 3.09 34 3.09 60 3.10 12 3.10 56 3.10
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51 0.750 0.000 0.999- 118 1.88 106 1.88 122 1.88 115 1.89 42 3.07 58 3.07 54 3.07 61 3.09
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49 3.09 33 3.09 55 3.09 39 3.09 47 3.09 63 3.09 35 3.09 3 3.09
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52 0.750 0.000 0.501- 97 1.89 113 1.89 125 1.89 116 1.90 40 3.09 56 3.09 48 3.09 64 3.09
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4 3.09 36 3.09 58 3.10 42 3.10 54 3.10 61 3.12 49 3.12 33 3.12
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53 0.750 0.333 0.248- 123 1.89 119 1.89 103 1.89 117 1.92 59 3.09 55 3.09 39 3.09 57 3.09
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41 3.09 49 3.09 33 3.09 5 3.09 37 3.09 60 3.12 56 3.12 40 3.12
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54 0.750 0.167 0.752- 118 1.89 104 1.89 120 1.89 116 1.89 39 3.07 55 3.07 51 3.07 50 3.09
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34 3.09 42 3.09 58 3.09 6 3.09 38 3.09 56 3.10 40 3.10 52 3.10
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55 0.875 0.250 0.999- 114 1.88 70 1.88 118 1.88 119 1.89 6 3.07 54 3.07 50 3.07 49 3.09
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53 3.09 5 3.09 51 3.09 3 3.09 11 3.09 59 3.09 7 3.09 39 3.09
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56 0.875 0.250 0.501- 113 1.89 69 1.89 117 1.89 120 1.90 4 3.09 52 3.09 12 3.09 60 3.09
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8 3.09 40 3.09 54 3.10 6 3.10 50 3.10 49 3.12 5 3.12 53 3.12
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57 0.875 0.583 0.248- 127 1.89 123 1.89 75 1.89 121 1.92 63 3.09 59 3.09 11 3.09 53 3.09
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5 3.09 61 3.09 13 3.09 9 3.09 41 3.09 64 3.12 60 3.12 12 3.12
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|
58 0.875 0.917 0.752- 122 1.89 116 1.89 68 1.89 128 1.89 3 3.07 51 3.07 63 3.07 6 3.09
|
|
54 3.09 62 3.09 14 3.09 10 3.09 42 3.09 52 3.10 4 3.10 64 3.10
|
|
59 0.750 0.500 0.999- 126 1.88 114 1.88 98 1.88 123 1.89 34 3.07 50 3.07 62 3.07 53 3.09
|
|
57 3.09 41 3.09 55 3.09 39 3.09 47 3.09 63 3.09 43 3.09 11 3.09
|
|
60 0.750 0.500 0.501- 105 1.89 121 1.89 117 1.89 124 1.90 40 3.09 48 3.09 56 3.09 64 3.09
|
|
44 3.09 12 3.09 34 3.10 50 3.10 62 3.10 53 3.12 41 3.12 57 3.12
|
|
61 0.750 0.833 0.248- 115 1.89 111 1.89 127 1.89 125 1.92 51 3.09 47 3.09 63 3.09 33 3.09
|
|
49 3.09 57 3.09 41 3.09 45 3.09 13 3.09 52 3.12 48 3.12 64 3.12
|
|
62 0.750 0.667 0.752- 126 1.89 112 1.89 128 1.89 124 1.89 47 3.07 63 3.07 59 3.07 50 3.09
|
|
58 3.09 42 3.09 34 3.09 46 3.09 14 3.09 48 3.10 64 3.10 60 3.10
|
|
63 0.875 0.750 0.999- 122 1.88 78 1.88 126 1.88 127 1.89 14 3.07 62 3.07 58 3.07 57 3.09
|
|
61 3.09 13 3.09 11 3.09 59 3.09 51 3.09 3 3.09 15 3.09 47 3.09
|
|
64 0.875 0.750 0.501- 77 1.89 125 1.89 121 1.89 128 1.90 12 3.09 60 3.09 52 3.09 4 3.09
|
|
16 3.09 48 3.09 14 3.10 62 3.10 58 3.10 57 3.12 61 3.12 13 3.12
|
|
65 0.125 0.083 0.437- 8 1.89 4 1.89 20 1.89 1 1.92
|
|
66 0.125 0.417 0.938- 7 1.88 11 1.88 27 1.88 2 1.89
|
|
67 0.000 0.000 0.185- 3 1.89 13 1.89 1 1.89 49 1.89
|
|
68 0.000 0.000 0.689- 10 1.89 58 1.89 6 1.89 4 1.90
|
|
69 0.000 0.333 0.437- 8 1.89 56 1.89 12 1.89 5 1.92
|
|
70 0.000 0.167 0.938- 3 1.88 7 1.88 55 1.88 6 1.89
|
|
71 0.125 0.250 0.185- 7 1.89 1 1.89 5 1.89 21 1.89
|
|
72 0.125 0.250 0.689- 6 1.89 22 1.89 2 1.89 8 1.90
|
|
73 0.125 0.583 0.437- 12 1.89 28 1.89 16 1.89 9 1.92
|
|
74 0.125 0.917 0.938- 15 1.88 3 1.88 19 1.88 10 1.89
|
|
75 0.000 0.500 0.185- 11 1.89 5 1.89 9 1.89 57 1.89
|
|
76 0.000 0.500 0.689- 2 1.89 50 1.89 14 1.89 12 1.90
|
|
77 0.000 0.833 0.437- 16 1.89 64 1.89 4 1.89 13 1.92
|
|
78 0.000 0.667 0.938- 11 1.88 15 1.88 63 1.88 14 1.89
|
|
79 0.125 0.750 0.185- 15 1.89 9 1.89 13 1.89 29 1.89
|
|
80 0.125 0.750 0.689- 14 1.89 30 1.89 10 1.89 16 1.90
|
|
81 0.375 0.083 0.437- 24 1.89 20 1.89 36 1.89 17 1.92
|
|
82 0.375 0.417 0.938- 23 1.88 27 1.88 43 1.88 18 1.89
|
|
83 0.250 0.000 0.185- 19 1.89 29 1.89 1 1.89 17 1.89
|
|
84 0.250 0.000 0.689- 10 1.89 26 1.89 22 1.89 20 1.90
|
|
85 0.250 0.333 0.437- 8 1.89 24 1.89 28 1.89 21 1.92
|
|
86 0.250 0.167 0.938- 19 1.88 7 1.88 23 1.88 22 1.89
|
|
87 0.375 0.250 0.185- 23 1.89 17 1.89 21 1.89 37 1.89
|
|
88 0.375 0.250 0.689- 22 1.89 38 1.89 18 1.89 24 1.90
|
|
89 0.375 0.583 0.437- 28 1.89 44 1.89 32 1.89 25 1.92
|
|
90 0.375 0.917 0.938- 31 1.88 19 1.88 35 1.88 26 1.89
|
|
91 0.250 0.500 0.185- 27 1.89 21 1.89 25 1.89 9 1.89
|
|
92 0.250 0.500 0.689- 2 1.89 18 1.89 30 1.89 28 1.90
|
|
93 0.250 0.833 0.437- 16 1.89 32 1.89 20 1.89 29 1.92
|
|
94 0.250 0.667 0.938- 27 1.88 15 1.88 31 1.88 30 1.89
|
|
95 0.375 0.750 0.185- 31 1.89 25 1.89 29 1.89 45 1.89
|
|
96 0.375 0.750 0.689- 30 1.89 46 1.89 26 1.89 32 1.90
|
|
97 0.625 0.083 0.437- 40 1.89 36 1.89 52 1.89 33 1.92
|
|
98 0.625 0.417 0.938- 39 1.88 43 1.88 59 1.88 34 1.89
|
|
99 0.500 0.000 0.185- 35 1.89 45 1.89 17 1.89 33 1.89
|
|
100 0.500 0.000 0.689- 26 1.89 42 1.89 38 1.89 36 1.90
|
|
101 0.500 0.333 0.437- 24 1.89 40 1.89 44 1.89 37 1.92
|
|
102 0.500 0.167 0.938- 35 1.88 23 1.88 39 1.88 38 1.89
|
|
103 0.625 0.250 0.185- 39 1.89 33 1.89 37 1.89 53 1.89
|
|
104 0.625 0.250 0.689- 38 1.89 54 1.89 34 1.89 40 1.90
|
|
105 0.625 0.583 0.437- 44 1.89 60 1.89 48 1.89 41 1.92
|
|
106 0.625 0.917 0.938- 47 1.88 35 1.88 51 1.88 42 1.89
|
|
107 0.500 0.500 0.185- 43 1.89 37 1.89 41 1.89 25 1.89
|
|
108 0.500 0.500 0.689- 18 1.89 34 1.89 46 1.89 44 1.90
|
|
109 0.500 0.833 0.437- 32 1.89 48 1.89 36 1.89 45 1.92
|
|
110 0.500 0.667 0.938- 43 1.88 31 1.88 47 1.88 46 1.89
|
|
111 0.625 0.750 0.185- 47 1.89 41 1.89 45 1.89 61 1.89
|
|
112 0.625 0.750 0.689- 46 1.89 62 1.89 42 1.89 48 1.90
|
|
113 0.875 0.083 0.437- 56 1.89 52 1.89 4 1.89 49 1.92
|
|
114 0.875 0.417 0.938- 55 1.88 11 1.88 59 1.88 50 1.89
|
|
115 0.750 0.000 0.185- 51 1.89 61 1.89 33 1.89 49 1.89
|
|
116 0.750 0.000 0.689- 42 1.89 58 1.89 54 1.89 52 1.90
|
|
117 0.750 0.333 0.437- 40 1.89 56 1.89 60 1.89 53 1.92
|
|
118 0.750 0.167 0.938- 51 1.88 39 1.88 55 1.88 54 1.89
|
|
119 0.875 0.250 0.185- 55 1.89 49 1.89 53 1.89 5 1.89
|
|
120 0.875 0.250 0.689- 6 1.89 54 1.89 50 1.89 56 1.90
|
|
121 0.875 0.583 0.437- 12 1.89 60 1.89 64 1.89 57 1.92
|
|
122 0.875 0.917 0.938- 63 1.88 51 1.88 3 1.88 58 1.89
|
|
123 0.750 0.500 0.185- 59 1.89 53 1.89 57 1.89 41 1.89
|
|
124 0.750 0.500 0.689- 34 1.89 50 1.89 62 1.89 60 1.90
|
|
125 0.750 0.833 0.437- 48 1.89 64 1.89 52 1.89 61 1.92
|
|
126 0.750 0.667 0.938- 59 1.88 47 1.88 63 1.88 62 1.89
|
|
127 0.875 0.750 0.185- 63 1.89 57 1.89 61 1.89 13 1.89
|
|
128 0.875 0.750 0.689- 14 1.89 62 1.89 58 1.89 64 1.90
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.125000000 0.083333600 0.247927000
|
|
0.125000000 0.416667000 0.751884000
|
|
0.000000000 0.000000000 0.998888000
|
|
0.000000000 0.000000003 0.500808000
|
|
0.000000000 0.333334000 0.247927000
|
|
0.000000000 0.166667000 0.751884000
|
|
0.125000000 0.250000000 0.998888000
|
|
0.125000000 0.250000000 0.500808000
|
|
0.125000000 0.583334000 0.247927000
|
|
0.125000000 0.916667000 0.751884000
|
|
0.000000000 0.500000000 0.998888000
|
|
0.000000000 0.500000000 0.500808000
|
|
0.000000000 0.833334000 0.247927000
|
|
0.000000000 0.666667000 0.751884000
|
|
0.125000000 0.750000000 0.998888000
|
|
0.125000000 0.750000000 0.500808000
|
|
0.375000000 0.083333600 0.247927000
|
|
0.375000000 0.416667000 0.751884000
|
|
0.250000000 0.000000000 0.998888000
|
|
0.250000000 0.000000003 0.500808000
|
|
0.250000000 0.333334000 0.247927000
|
|
0.250000000 0.166667000 0.751884000
|
|
0.375000000 0.250000000 0.998888000
|
|
0.375000000 0.250000000 0.500808000
|
|
0.375000000 0.583334000 0.247927000
|
|
0.375000000 0.916667000 0.751884000
|
|
0.250000000 0.500000000 0.998888000
|
|
0.250000000 0.500000000 0.500808000
|
|
0.250000000 0.833334000 0.247927000
|
|
0.250000000 0.666667000 0.751884000
|
|
0.375000000 0.750000000 0.998888000
|
|
0.375000000 0.750000000 0.500808000
|
|
0.625000000 0.083333600 0.247927000
|
|
0.625000000 0.416667000 0.751884000
|
|
0.500000000 0.000000000 0.998888000
|
|
0.500000000 0.000000003 0.500808000
|
|
0.500000000 0.333334000 0.247927000
|
|
0.500000000 0.166667000 0.751884000
|
|
0.625000000 0.250000000 0.998888000
|
|
0.625000000 0.250000000 0.500808000
|
|
0.625000000 0.583334000 0.247927000
|
|
0.625000000 0.916667000 0.751884000
|
|
0.500000000 0.500000000 0.998888000
|
|
0.500000000 0.500000000 0.500808000
|
|
0.500000000 0.833334000 0.247927000
|
|
0.500000000 0.666667000 0.751884000
|
|
0.625000000 0.750000000 0.998888000
|
|
0.625000000 0.750000000 0.500808000
|
|
0.875000000 0.083333600 0.247927000
|
|
0.875000000 0.416667000 0.751884000
|
|
0.750000000 0.000000000 0.998888000
|
|
0.750000000 0.000000003 0.500808000
|
|
0.750000000 0.333334000 0.247927000
|
|
0.750000000 0.166667000 0.751884000
|
|
0.875000000 0.250000000 0.998888000
|
|
0.875000000 0.250000000 0.500808000
|
|
0.875000000 0.583334000 0.247927000
|
|
0.875000000 0.916667000 0.751884000
|
|
0.750000000 0.500000000 0.998888000
|
|
0.750000000 0.500000000 0.500808000
|
|
0.750000000 0.833334000 0.247927000
|
|
0.750000000 0.666667000 0.751884000
|
|
0.875000000 0.750000000 0.998888000
|
|
0.875000000 0.750000000 0.500808000
|
|
0.125000000 0.083333400 0.437453000
|
|
0.125000000 0.416666000 0.938428000
|
|
0.000000000 0.000000000 0.185481000
|
|
0.000000000 0.000000063 0.689111000
|
|
0.000000000 0.333333000 0.437453000
|
|
0.000000000 0.166666000 0.938428000
|
|
0.125000000 0.250000000 0.185481000
|
|
0.125000000 0.250000000 0.689111000
|
|
0.125000000 0.583333000 0.437453000
|
|
0.125000000 0.916666000 0.938428000
|
|
0.000000000 0.500000000 0.185481000
|
|
0.000000000 0.500000000 0.689111000
|
|
0.000000000 0.833333000 0.437453000
|
|
0.000000000 0.666666000 0.938428000
|
|
0.125000000 0.750000000 0.185481000
|
|
0.125000000 0.750000000 0.689111000
|
|
0.375000000 0.083333400 0.437453000
|
|
0.375000000 0.416666000 0.938428000
|
|
0.250000000 0.000000000 0.185481000
|
|
0.250000000 0.000000063 0.689111000
|
|
0.250000000 0.333333000 0.437453000
|
|
0.250000000 0.166666000 0.938428000
|
|
0.375000000 0.250000000 0.185481000
|
|
0.375000000 0.250000000 0.689111000
|
|
0.375000000 0.583333000 0.437453000
|
|
0.375000000 0.916666000 0.938428000
|
|
0.250000000 0.500000000 0.185481000
|
|
0.250000000 0.500000000 0.689111000
|
|
0.250000000 0.833333000 0.437453000
|
|
0.250000000 0.666666000 0.938428000
|
|
0.375000000 0.750000000 0.185481000
|
|
0.375000000 0.750000000 0.689111000
|
|
0.625000000 0.083333400 0.437453000
|
|
0.625000000 0.416666000 0.938428000
|
|
0.500000000 0.000000000 0.185481000
|
|
0.500000000 0.000000063 0.689111000
|
|
0.500000000 0.333333000 0.437453000
|
|
0.500000000 0.166666000 0.938428000
|
|
0.625000000 0.250000000 0.185481000
|
|
0.625000000 0.250000000 0.689111000
|
|
0.625000000 0.583333000 0.437453000
|
|
0.625000000 0.916666000 0.938428000
|
|
0.500000000 0.500000000 0.185481000
|
|
0.500000000 0.500000000 0.689111000
|
|
0.500000000 0.833333000 0.437453000
|
|
0.500000000 0.666666000 0.938428000
|
|
0.625000000 0.750000000 0.185481000
|
|
0.625000000 0.750000000 0.689111000
|
|
0.875000000 0.083333400 0.437453000
|
|
0.875000000 0.416666000 0.938428000
|
|
0.750000000 0.000000000 0.185481000
|
|
0.750000000 0.000000063 0.689111000
|
|
0.750000000 0.333333000 0.437453000
|
|
0.750000000 0.166666000 0.938428000
|
|
0.875000000 0.250000000 0.185481000
|
|
0.875000000 0.250000000 0.689111000
|
|
0.875000000 0.583333000 0.437453000
|
|
0.875000000 0.916666000 0.938428000
|
|
0.750000000 0.500000000 0.185481000
|
|
0.750000000 0.500000000 0.689111000
|
|
0.750000000 0.833333000 0.437453000
|
|
0.750000000 0.666666000 0.938428000
|
|
0.875000000 0.750000000 0.185481000
|
|
0.875000000 0.750000000 0.689111000
|
|
|
|
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 0.08333360 0.24792700
|
|
0.12500000 0.41666700 0.75188400
|
|
0.00000000 0.00000000 0.99888800
|
|
0.00000000 0.00000000 0.50080800
|
|
0.00000000 0.33333400 0.24792700
|
|
0.00000000 0.16666700 0.75188400
|
|
0.12500000 0.25000000 0.99888800
|
|
0.12500000 0.25000000 0.50080800
|
|
0.12500000 0.58333400 0.24792700
|
|
0.12500000 0.91666700 0.75188400
|
|
0.00000000 0.50000000 0.99888800
|
|
0.00000000 0.50000000 0.50080800
|
|
0.00000000 0.83333400 0.24792700
|
|
0.00000000 0.66666700 0.75188400
|
|
0.12500000 0.75000000 0.99888800
|
|
0.12500000 0.75000000 0.50080800
|
|
0.37500000 0.08333360 0.24792700
|
|
0.37500000 0.41666700 0.75188400
|
|
0.25000000 0.00000000 0.99888800
|
|
0.25000000 0.00000000 0.50080800
|
|
0.25000000 0.33333400 0.24792700
|
|
0.25000000 0.16666700 0.75188400
|
|
0.37500000 0.25000000 0.99888800
|
|
0.37500000 0.25000000 0.50080800
|
|
0.37500000 0.58333400 0.24792700
|
|
0.37500000 0.91666700 0.75188400
|
|
0.25000000 0.50000000 0.99888800
|
|
0.25000000 0.50000000 0.50080800
|
|
0.25000000 0.83333400 0.24792700
|
|
0.25000000 0.66666700 0.75188400
|
|
0.37500000 0.75000000 0.99888800
|
|
0.37500000 0.75000000 0.50080800
|
|
0.62500000 0.08333360 0.24792700
|
|
0.62500000 0.41666700 0.75188400
|
|
0.50000000 0.00000000 0.99888800
|
|
0.50000000 0.00000000 0.50080800
|
|
0.50000000 0.33333400 0.24792700
|
|
0.50000000 0.16666700 0.75188400
|
|
0.62500000 0.25000000 0.99888800
|
|
0.62500000 0.25000000 0.50080800
|
|
0.62500000 0.58333400 0.24792700
|
|
0.62500000 0.91666700 0.75188400
|
|
0.50000000 0.50000000 0.99888800
|
|
0.50000000 0.50000000 0.50080800
|
|
0.50000000 0.83333400 0.24792700
|
|
0.50000000 0.66666700 0.75188400
|
|
0.62500000 0.75000000 0.99888800
|
|
0.62500000 0.75000000 0.50080800
|
|
0.87500000 0.08333360 0.24792700
|
|
0.87500000 0.41666700 0.75188400
|
|
0.75000000 0.00000000 0.99888800
|
|
0.75000000 0.00000000 0.50080800
|
|
0.75000000 0.33333400 0.24792700
|
|
0.75000000 0.16666700 0.75188400
|
|
0.87500000 0.25000000 0.99888800
|
|
0.87500000 0.25000000 0.50080800
|
|
0.87500000 0.58333400 0.24792700
|
|
0.87500000 0.91666700 0.75188400
|
|
0.75000000 0.50000000 0.99888800
|
|
0.75000000 0.50000000 0.50080800
|
|
0.75000000 0.83333400 0.24792700
|
|
0.75000000 0.66666700 0.75188400
|
|
0.87500000 0.75000000 0.99888800
|
|
0.87500000 0.75000000 0.50080800
|
|
0.12500000 0.08333340 0.43745300
|
|
0.12500000 0.41666600 0.93842800
|
|
0.00000000 0.00000000 0.18548100
|
|
0.00000000 0.00000006 0.68911100
|
|
0.00000000 0.33333300 0.43745300
|
|
0.00000000 0.16666600 0.93842800
|
|
0.12500000 0.25000000 0.18548100
|
|
0.12500000 0.25000000 0.68911100
|
|
0.12500000 0.58333300 0.43745300
|
|
0.12500000 0.91666600 0.93842800
|
|
0.00000000 0.50000000 0.18548100
|
|
0.00000000 0.50000000 0.68911100
|
|
0.00000000 0.83333300 0.43745300
|
|
0.00000000 0.66666600 0.93842800
|
|
0.12500000 0.75000000 0.18548100
|
|
0.12500000 0.75000000 0.68911100
|
|
0.37500000 0.08333340 0.43745300
|
|
0.37500000 0.41666600 0.93842800
|
|
0.25000000 0.00000000 0.18548100
|
|
0.25000000 0.00000006 0.68911100
|
|
0.25000000 0.33333300 0.43745300
|
|
0.25000000 0.16666600 0.93842800
|
|
0.37500000 0.25000000 0.18548100
|
|
0.37500000 0.25000000 0.68911100
|
|
0.37500000 0.58333300 0.43745300
|
|
0.37500000 0.91666600 0.93842800
|
|
0.25000000 0.50000000 0.18548100
|
|
0.25000000 0.50000000 0.68911100
|
|
0.25000000 0.83333300 0.43745300
|
|
0.25000000 0.66666600 0.93842800
|
|
0.37500000 0.75000000 0.18548100
|
|
0.37500000 0.75000000 0.68911100
|
|
0.62500000 0.08333340 0.43745300
|
|
0.62500000 0.41666600 0.93842800
|
|
0.50000000 0.00000000 0.18548100
|
|
0.50000000 0.00000006 0.68911100
|
|
0.50000000 0.33333300 0.43745300
|
|
0.50000000 0.16666600 0.93842800
|
|
0.62500000 0.25000000 0.18548100
|
|
0.62500000 0.25000000 0.68911100
|
|
0.62500000 0.58333300 0.43745300
|
|
0.62500000 0.91666600 0.93842800
|
|
0.50000000 0.50000000 0.18548100
|
|
0.50000000 0.50000000 0.68911100
|
|
0.50000000 0.83333300 0.43745300
|
|
0.50000000 0.66666600 0.93842800
|
|
0.62500000 0.75000000 0.18548100
|
|
0.62500000 0.75000000 0.68911100
|
|
0.87500000 0.08333340 0.43745300
|
|
0.87500000 0.41666600 0.93842800
|
|
0.75000000 0.00000000 0.18548100
|
|
0.75000000 0.00000006 0.68911100
|
|
0.75000000 0.33333300 0.43745300
|
|
0.75000000 0.16666600 0.93842800
|
|
0.87500000 0.25000000 0.18548100
|
|
0.87500000 0.25000000 0.68911100
|
|
0.87500000 0.58333300 0.43745300
|
|
0.87500000 0.91666600 0.93842800
|
|
0.75000000 0.50000000 0.18548100
|
|
0.75000000 0.50000000 0.68911100
|
|
0.75000000 0.83333300 0.43745300
|
|
0.75000000 0.66666600 0.93842800
|
|
0.87500000 0.75000000 0.18548100
|
|
0.87500000 0.75000000 0.68911100
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.54402500 0.89144452 2.50649238
|
|
1.54402500 4.45721190 7.60139686
|
|
0.00000000 0.00000000 10.09855790
|
|
0.00000000 0.00000003 5.06306872
|
|
0.00000000 3.56577380 2.50649238
|
|
0.00000000 1.78288690 7.60139686
|
|
1.54402500 2.67432500 10.09855790
|
|
1.54402500 2.67432500 5.06306872
|
|
1.54402500 6.24009880 2.50649238
|
|
1.54402500 9.80586190 7.60139686
|
|
0.00000000 5.34865000 10.09855790
|
|
0.00000000 5.34865000 5.06306872
|
|
0.00000000 8.91442380 2.50649238
|
|
0.00000000 7.13153690 7.60139686
|
|
1.54402500 8.02297500 10.09855790
|
|
1.54402500 8.02297500 5.06306872
|
|
4.63207500 0.89144452 2.50649238
|
|
4.63207500 4.45721190 7.60139686
|
|
3.08805000 0.00000000 10.09855790
|
|
3.08805000 0.00000003 5.06306872
|
|
3.08805000 3.56577380 2.50649238
|
|
3.08805000 1.78288690 7.60139686
|
|
4.63207500 2.67432500 10.09855790
|
|
4.63207500 2.67432500 5.06306872
|
|
4.63207500 6.24009880 2.50649238
|
|
4.63207500 9.80586190 7.60139686
|
|
3.08805000 5.34865000 10.09855790
|
|
3.08805000 5.34865000 5.06306872
|
|
3.08805000 8.91442380 2.50649238
|
|
3.08805000 7.13153690 7.60139686
|
|
4.63207500 8.02297500 10.09855790
|
|
4.63207500 8.02297500 5.06306872
|
|
7.72012500 0.89144452 2.50649238
|
|
7.72012500 4.45721190 7.60139686
|
|
6.17610000 0.00000000 10.09855790
|
|
6.17610000 0.00000003 5.06306872
|
|
6.17610000 3.56577380 2.50649238
|
|
6.17610000 1.78288690 7.60139686
|
|
7.72012500 2.67432500 10.09855790
|
|
7.72012500 2.67432500 5.06306872
|
|
7.72012500 6.24009880 2.50649238
|
|
7.72012500 9.80586190 7.60139686
|
|
6.17610000 5.34865000 10.09855790
|
|
6.17610000 5.34865000 5.06306872
|
|
6.17610000 8.91442380 2.50649238
|
|
6.17610000 7.13153690 7.60139686
|
|
7.72012500 8.02297500 10.09855790
|
|
7.72012500 8.02297500 5.06306872
|
|
10.80817500 0.89144452 2.50649238
|
|
10.80817500 4.45721190 7.60139686
|
|
9.26415000 0.00000000 10.09855790
|
|
9.26415000 0.00000003 5.06306872
|
|
9.26415000 3.56577380 2.50649238
|
|
9.26415000 1.78288690 7.60139686
|
|
10.80817500 2.67432500 10.09855790
|
|
10.80817500 2.67432500 5.06306872
|
|
10.80817500 6.24009880 2.50649238
|
|
10.80817500 9.80586190 7.60139686
|
|
9.26415000 5.34865000 10.09855790
|
|
9.26415000 5.34865000 5.06306872
|
|
9.26415000 8.91442380 2.50649238
|
|
9.26415000 7.13153690 7.60139686
|
|
10.80817500 8.02297500 10.09855790
|
|
10.80817500 8.02297500 5.06306872
|
|
1.54402500 0.89144238 4.42256234
|
|
1.54402500 4.45720120 9.48731939
|
|
0.00000000 0.00000000 1.87517581
|
|
0.00000000 0.00000067 6.96677439
|
|
0.00000000 3.56576310 4.42256234
|
|
0.00000000 1.78287620 9.48731939
|
|
1.54402500 2.67432500 1.87517581
|
|
1.54402500 2.67432500 6.96677439
|
|
1.54402500 6.24008810 4.42256234
|
|
1.54402500 9.80585120 9.48731939
|
|
0.00000000 5.34865000 1.87517581
|
|
0.00000000 5.34865000 6.96677439
|
|
0.00000000 8.91441310 4.42256234
|
|
0.00000000 7.13152620 9.48731939
|
|
1.54402500 8.02297500 1.87517581
|
|
1.54402500 8.02297500 6.96677439
|
|
4.63207500 0.89144238 4.42256234
|
|
4.63207500 4.45720120 9.48731939
|
|
3.08805000 0.00000000 1.87517581
|
|
3.08805000 0.00000067 6.96677439
|
|
3.08805000 3.56576310 4.42256234
|
|
3.08805000 1.78287620 9.48731939
|
|
4.63207500 2.67432500 1.87517581
|
|
4.63207500 2.67432500 6.96677439
|
|
4.63207500 6.24008810 4.42256234
|
|
4.63207500 9.80585120 9.48731939
|
|
3.08805000 5.34865000 1.87517581
|
|
3.08805000 5.34865000 6.96677439
|
|
3.08805000 8.91441310 4.42256234
|
|
3.08805000 7.13152620 9.48731939
|
|
4.63207500 8.02297500 1.87517581
|
|
4.63207500 8.02297500 6.96677439
|
|
7.72012500 0.89144238 4.42256234
|
|
7.72012500 4.45720120 9.48731939
|
|
6.17610000 0.00000000 1.87517581
|
|
6.17610000 0.00000067 6.96677439
|
|
6.17610000 3.56576310 4.42256234
|
|
6.17610000 1.78287620 9.48731939
|
|
7.72012500 2.67432500 1.87517581
|
|
7.72012500 2.67432500 6.96677439
|
|
7.72012500 6.24008810 4.42256234
|
|
7.72012500 9.80585120 9.48731939
|
|
6.17610000 5.34865000 1.87517581
|
|
6.17610000 5.34865000 6.96677439
|
|
6.17610000 8.91441310 4.42256234
|
|
6.17610000 7.13152620 9.48731939
|
|
7.72012500 8.02297500 1.87517581
|
|
7.72012500 8.02297500 6.96677439
|
|
10.80817500 0.89144238 4.42256234
|
|
10.80817500 4.45720120 9.48731939
|
|
9.26415000 0.00000000 1.87517581
|
|
9.26415000 0.00000067 6.96677439
|
|
9.26415000 3.56576310 4.42256234
|
|
9.26415000 1.78287620 9.48731939
|
|
10.80817500 2.67432500 1.87517581
|
|
10.80817500 2.67432500 6.96677439
|
|
10.80817500 6.24008810 4.42256234
|
|
10.80817500 9.80585120 9.48731939
|
|
9.26415000 5.34865000 1.87517581
|
|
9.26415000 5.34865000 6.96677439
|
|
9.26415000 8.91441310 4.42256234
|
|
9.26415000 7.13152620 9.48731939
|
|
10.80817500 8.02297500 1.87517581
|
|
10.80817500 8.02297500 6.96677439
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
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 1.3599: real time 2.0324
|
|
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 9989 (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 0.0753: real time 0.0753
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0795: real time 0.0796
|
|
SETDIJ: cpu time 0.0803: real time 0.0801
|
|
EDDAV: cpu time 18.8322: real time 18.8690
|
|
DOS: cpu time 0.0063: real time 0.0063
|
|
CHARGE: cpu time 0.8317: real time 0.8320
|
|
MIXING: cpu time 0.0516: real time 0.0516
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.8816: real time 19.9187
|
|
|
|
eigenvalue-minimisations : 10974
|
|
total energy-change (2. order) :-0.9593043E+03 (-0.1204888E+03)
|
|
number of electron 512.0000030 magnetization
|
|
augmentation part -8.2055307 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21969E+01 rms(broyden)= 0.21966E+01
|
|
rms(prec ) = 0.29344E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2058.74218533
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.04953688
|
|
PAW double counting = 84251.46647698 -83172.85106939
|
|
entropy T*S EENTRO = -0.03169352
|
|
eigenvalues EBANDS = 1096.18037468
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -959.30427139 eV
|
|
|
|
energy without entropy = -959.27257787 energy(sigma->0) = -959.28842463
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0456: real time 0.0457
|
|
SETDIJ: cpu time 0.0827: real time 0.0826
|
|
EDDAV: cpu time 18.0347: real time 18.0716
|
|
DOS: cpu time 0.0057: real time 0.0057
|
|
CHARGE: cpu time 0.7745: real time 0.7745
|
|
MIXING: cpu time 0.0444: real time 0.0444
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.9876: real time 19.0246
|
|
|
|
eigenvalue-minimisations : 10703
|
|
total energy-change (2. order) :-0.6799608E+01 (-0.2062520E+02)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.7702627 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15570E+01 rms(broyden)= 0.15568E+01
|
|
rms(prec ) = 0.18324E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 0.8451
|
|
0.8451
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2032.44163611
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.06215453
|
|
PAW double counting = 80591.38683621 -79512.52487242
|
|
entropy T*S EENTRO = -0.00000003
|
|
eigenvalues EBANDS = 1064.78935047
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -966.10387902 eV
|
|
|
|
energy without entropy = -966.10387899 energy(sigma->0) = -966.10387901
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0571: real time 0.0572
|
|
SETDIJ: cpu time 0.0802: real time 0.0802
|
|
EDDAV: cpu time 19.5771: real time 19.6183
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7669: real time 0.7672
|
|
MIXING: cpu time 0.0566: real time 0.0566
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.5433: real time 20.5849
|
|
|
|
eigenvalue-minimisations : 11719
|
|
total energy-change (2. order) : 0.2194461E+01 (-0.1783788E+01)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.7632240 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.95284E+00 rms(broyden)= 0.95281E+00
|
|
rms(prec ) = 0.99458E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5885
|
|
0.9660 2.2109
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2046.83440729
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.09185463
|
|
PAW double counting = 75353.22042248 -74274.61322383
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1080.60164721
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.90941850 eV
|
|
|
|
energy without entropy = -963.90941850 energy(sigma->0) = -963.90941850
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0607: real time 0.0607
|
|
SETDIJ: cpu time 0.0813: real time 0.0815
|
|
EDDAV: cpu time 18.3529: real time 18.3895
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.7863: real time 0.7864
|
|
MIXING: cpu time 0.0402: real time 0.0403
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.3267: real time 19.3636
|
|
|
|
eigenvalue-minimisations : 10864
|
|
total energy-change (2. order) :-0.2566527E+00 (-0.7330010E+00)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.9553816 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46011E+00 rms(broyden)= 0.46001E+00
|
|
rms(prec ) = 0.47971E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6082
|
|
2.6988 1.0629 1.0629
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2064.20657704
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.37059781
|
|
PAW double counting = 69719.11360529 -68640.83081960
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1096.76283399
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.16607124 eV
|
|
|
|
energy without entropy = -964.16607124 energy(sigma->0) = -964.16607124
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0517: real time 0.0517
|
|
SETDIJ: cpu time 0.0806: real time 0.0808
|
|
EDDAV: cpu time 18.0869: real time 18.1296
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7729: real time 0.7731
|
|
MIXING: cpu time 0.0519: real time 0.0521
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.0494: real time 19.0926
|
|
|
|
eigenvalue-minimisations : 10680
|
|
total energy-change (2. order) : 0.5777969E-01 (-0.1061417E+00)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8620599 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13740E+00 rms(broyden)= 0.13739E+00
|
|
rms(prec ) = 0.14966E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4502
|
|
2.6322 1.1749 1.1749 0.8188
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2057.93652858
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.85618671
|
|
PAW double counting = 65970.01067598 -64891.81855670
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1091.15564274
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.10829155 eV
|
|
|
|
energy without entropy = -964.10829155 energy(sigma->0) = -964.10829155
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0527: real time 0.0526
|
|
SETDIJ: cpu time 0.0810: real time 0.0810
|
|
EDDAV: cpu time 17.9097: real time 17.9502
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.7657: real time 0.7662
|
|
MIXING: cpu time 0.0516: real time 0.0518
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.8659: real time 18.9070
|
|
|
|
eigenvalue-minimisations : 10488
|
|
total energy-change (2. order) : 0.8354724E-02 (-0.9821558E-02)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8691309 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11669E+00 rms(broyden)= 0.11669E+00
|
|
rms(prec ) = 0.12233E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6303
|
|
2.9756 1.6472 1.6472 0.9408 0.9408
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2059.64550578
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.98542604
|
|
PAW double counting = 65889.21561394 -64811.00693561
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1092.72717627
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09993683 eV
|
|
|
|
energy without entropy = -964.09993683 energy(sigma->0) = -964.09993683
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0468: real time 0.0470
|
|
SETDIJ: cpu time 0.0809: real time 0.0810
|
|
EDDAV: cpu time 17.9130: real time 17.9492
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7959: real time 0.7966
|
|
MIXING: cpu time 0.0410: real time 0.0408
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.8831: real time 18.9198
|
|
|
|
eigenvalue-minimisations : 10520
|
|
total energy-change (2. order) : 0.5013212E-02 (-0.6340161E-02)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8874483 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27106E-01 rms(broyden)= 0.27093E-01
|
|
rms(prec ) = 0.32068E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4637
|
|
2.4948 1.5779 1.5779 0.9740 0.9740 1.1837
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.94739648
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.16118329
|
|
PAW double counting = 65829.21026729 -64750.98592231
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.84265628
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09492361 eV
|
|
|
|
energy without entropy = -964.09492361 energy(sigma->0) = -964.09492361
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0574: real time 0.0576
|
|
SETDIJ: cpu time 0.0817: real time 0.0816
|
|
EDDAV: cpu time 17.7724: real time 17.8133
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7854: real time 0.7855
|
|
MIXING: cpu time 0.0338: real time 0.0339
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.7362: real time 18.7773
|
|
|
|
eigenvalue-minimisations : 10408
|
|
total energy-change (2. order) : 0.1459817E-02 (-0.1070973E-02)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8810236 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16776E-01 rms(broyden)= 0.16775E-01
|
|
rms(prec ) = 0.17702E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4642
|
|
2.8071 1.8438 1.3103 1.2073 1.2073 0.9367 0.9367
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2060.99163322
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09026181
|
|
PAW double counting = 65938.14364494 -64859.91903761
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.95901197
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09346380 eV
|
|
|
|
energy without entropy = -964.09346380 energy(sigma->0) = -964.09346380
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0512: real time 0.0514
|
|
SETDIJ: cpu time 0.0810: real time 0.0810
|
|
EDDAV: cpu time 18.0410: real time 18.0803
|
|
DOS: cpu time 0.0067: real time 0.0065
|
|
CHARGE: cpu time 0.7757: real time 0.7764
|
|
MIXING: cpu time 0.0550: real time 0.0551
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.0106: real time 19.0506
|
|
|
|
eigenvalue-minimisations : 10632
|
|
total energy-change (2. order) :-0.6553705E-04 (-0.2634072E-03)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8818771 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.96585E-02 rms(broyden)= 0.96573E-02
|
|
rms(prec ) = 0.10015E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4038
|
|
2.6320 1.8620 1.4026 1.4026 1.0203 1.0203 0.9452 0.9452
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.31173334
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11341797
|
|
PAW double counting = 65862.00382008 -64783.78136980
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25804744
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352933 eV
|
|
|
|
energy without entropy = -964.09352933 energy(sigma->0) = -964.09352933
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0446: real time 0.0447
|
|
SETDIJ: cpu time 0.0831: real time 0.0831
|
|
EDDAV: cpu time 17.8162: real time 17.8569
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.6914: real time 0.6920
|
|
MIXING: cpu time 0.0278: real time 0.0279
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.6685: real time 18.7100
|
|
|
|
eigenvalue-minimisations : 10416
|
|
total energy-change (2. order) : 0.1277735E-04 (-0.3230656E-04)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8818211 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38985E-02 rms(broyden)= 0.38982E-02
|
|
rms(prec ) = 0.41124E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4382
|
|
2.7635 2.1469 1.5079 1.5079 1.0950 1.0950 1.0503 0.8887 0.8887
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.29661010
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11259807
|
|
PAW double counting = 65879.31068576 -64801.08813658
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.24365797
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09351656 eV
|
|
|
|
energy without entropy = -964.09351656 energy(sigma->0) = -964.09351656
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0342: real time 0.0343
|
|
SETDIJ: cpu time 0.0758: real time 0.0758
|
|
EDDAV: cpu time 18.9227: real time 18.9709
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7843: real time 0.7842
|
|
MIXING: cpu time 0.0503: real time 0.0504
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.8727: real time 19.9210
|
|
|
|
eigenvalue-minimisations : 11296
|
|
total energy-change (2. order) :-0.6195480E-05 (-0.8613704E-05)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8818572 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.23527E-02 rms(broyden)= 0.23526E-02
|
|
rms(prec ) = 0.24430E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4291
|
|
2.5482 1.9524 1.9524 1.7586 1.1102 1.1102 0.9463 0.9463 1.0150 0.9518
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.32984991
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11510324
|
|
PAW double counting = 65873.51900233 -64795.29697594
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27490921
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352275 eV
|
|
|
|
energy without entropy = -964.09352275 energy(sigma->0) = -964.09352275
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0647: real time 0.0648
|
|
SETDIJ: cpu time 0.0812: real time 0.0813
|
|
EDDAV: cpu time 18.2479: real time 18.2897
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7861: real time 0.7863
|
|
MIXING: cpu time 0.0553: real time 0.0555
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.2405: real time 19.2829
|
|
|
|
eigenvalue-minimisations : 10720
|
|
total energy-change (2. order) : 0.4187291E-07 (-0.2117627E-05)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8817426 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62272E-03 rms(broyden)= 0.62258E-03
|
|
rms(prec ) = 0.70250E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4523
|
|
2.7928 2.3600 1.6495 1.6495 1.6558 1.0972 1.0972 0.9534 0.9534 0.8833
|
|
0.8833
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.31542166
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11401464
|
|
PAW double counting = 65877.37602849 -64799.15403795
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26160546
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352271 eV
|
|
|
|
energy without entropy = -964.09352271 energy(sigma->0) = -964.09352271
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0494: real time 0.0492
|
|
SETDIJ: cpu time 0.0805: real time 0.0806
|
|
EDDAV: cpu time 18.1346: real time 18.1732
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7766: real time 0.7770
|
|
MIXING: cpu time 0.0593: real time 0.0595
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.1057: real time 19.1449
|
|
|
|
eigenvalue-minimisations : 10653
|
|
total energy-change (2. order) : 0.5987772E-07 (-0.3755009E-06)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8818266 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27335E-03 rms(broyden)= 0.27333E-03
|
|
rms(prec ) = 0.28982E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4652
|
|
2.8700 2.6306 1.8366 1.8366 1.0786 1.0786 1.2930 1.2930 0.9399 0.9399
|
|
0.9844 0.8007
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.33784982
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11571243
|
|
PAW double counting = 65877.75677931 -64799.53470343
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.28225055
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352265 eV
|
|
|
|
energy without entropy = -964.09352265 energy(sigma->0) = -964.09352265
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0540: real time 0.0540
|
|
SETDIJ: cpu time 0.0810: real time 0.0810
|
|
EDDAV: cpu time 19.5328: real time 19.5797
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 0.6517: real time 0.6523
|
|
MIXING: cpu time 0.0572: real time 0.0572
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.3821: real time 20.4296
|
|
|
|
eigenvalue-minimisations : 11747
|
|
total energy-change (2. order) :-0.9870632E-07 (-0.1002809E-06)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8818242 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21705E-03 rms(broyden)= 0.21703E-03
|
|
rms(prec ) = 0.23174E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4400
|
|
2.8947 2.5377 1.9723 1.9723 1.0674 1.0674 1.2962 1.1569 1.1569 0.9461
|
|
0.9461 0.8533 0.8533
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.33288059
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11536106
|
|
PAW double counting = 65878.90460060 -64800.68242988
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27753775
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352275 eV
|
|
|
|
energy without entropy = -964.09352275 energy(sigma->0) = -964.09352275
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0524: real time 0.0525
|
|
SETDIJ: cpu time 0.0809: real time 0.0811
|
|
EDDAV: cpu time 17.7417: real time 17.7752
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7798: real time 0.7799
|
|
MIXING: cpu time 0.0496: real time 0.0494
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.7099: real time 18.7436
|
|
|
|
eigenvalue-minimisations : 10399
|
|
total energy-change (2. order) :-0.6181267E-07 (-0.2001417E-07)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8817910 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10937E-03 rms(broyden)= 0.10937E-03
|
|
rms(prec ) = 0.11196E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4605
|
|
3.0302 2.3193 2.2107 2.2107 1.3291 1.3291 1.0873 1.0873 1.2805 0.9933
|
|
0.9933 0.8865 0.8865 0.8041
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.32900321
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11507293
|
|
PAW double counting = 65878.94598995 -64800.72378637
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27391558
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352281 eV
|
|
|
|
energy without entropy = -964.09352281 energy(sigma->0) = -964.09352281
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0632: real time 0.0633
|
|
SETDIJ: cpu time 0.0815: real time 0.0816
|
|
EDDAV: cpu time 17.9444: real time 17.9903
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7723: real time 0.7728
|
|
MIXING: cpu time 0.0645: real time 0.0647
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.9313: real time 18.9782
|
|
|
|
eigenvalue-minimisations : 10583
|
|
total energy-change (2. order) :-0.2352340E-07 (-0.7211958E-08)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8817881 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10340E-03 rms(broyden)= 0.10340E-03
|
|
rms(prec ) = 0.10946E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4503
|
|
3.0005 2.4901 2.4901 1.7651 1.7651 1.4333 1.0670 1.0670 1.0551 1.0551
|
|
0.9237 0.9237 0.9886 0.8652 0.8652
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.32847374
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11504105
|
|
PAW double counting = 65879.01393059 -64800.79171464
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27340560
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352283 eV
|
|
|
|
energy without entropy = -964.09352283 energy(sigma->0) = -964.09352283
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0540: real time 0.0541
|
|
SETDIJ: cpu time 0.0814: real time 0.0815
|
|
EDDAV: cpu time 17.8032: real time 17.8408
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 0.8922: real time 0.8923
|
|
MIXING: cpu time 0.1157: real time 0.1160
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.9522: real time 18.9903
|
|
|
|
eigenvalue-minimisations : 10392
|
|
total energy-change (2. order) :-0.2092747E-08 (-0.2476525E-08)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8817830 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27608E-04 rms(broyden)= 0.27604E-04
|
|
rms(prec ) = 0.29440E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4657
|
|
3.1578 2.6775 2.6775 1.7634 1.7634 1.0988 1.0988 1.2880 1.2880 1.1188
|
|
1.1188 0.9411 0.9411 0.9271 0.8592 0.7319
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.32798052
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11500810
|
|
PAW double counting = 65879.09493506 -64800.87272662
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27295283
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352284 eV
|
|
|
|
energy without entropy = -964.09352284 energy(sigma->0) = -964.09352284
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0716: real time 0.0718
|
|
SETDIJ: cpu time 0.0839: real time 0.0838
|
|
EDDAV: cpu time 12.2158: real time 12.2450
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7890: real time 0.7900
|
|
MIXING: cpu time 0.0975: real time 0.0977
|
|
--------------------------------------------
|
|
LOOP: cpu time 13.2633: real time 13.2937
|
|
|
|
eigenvalue-minimisations : 5936
|
|
total energy-change (2. order) : 0.1080025E-08 (-0.1938236E-09)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8817834 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11460E-04 rms(broyden)= 0.11459E-04
|
|
rms(prec ) = 0.13321E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4769
|
|
3.1754 2.5644 2.5644 2.1016 1.7129 1.7129 1.0883 1.0883 1.1282 1.1282
|
|
1.1948 1.1948 0.9326 0.9326 0.9613 0.8137 0.8137
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.32797679
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11501108
|
|
PAW double counting = 65879.18115284 -64800.95893981
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27294154
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352284 eV
|
|
|
|
energy without entropy = -964.09352284 energy(sigma->0) = -964.09352284
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 19) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0672: real time 0.0672
|
|
SETDIJ: cpu time 0.0868: real time 0.0869
|
|
EDDAV: cpu time 13.5781: real time 13.6072
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7826: real time 0.7827
|
|
MIXING: cpu time 0.0626: real time 0.0628
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.5828: real time 14.6123
|
|
|
|
eigenvalue-minimisations : 7168
|
|
total energy-change (2. order) : 0.6575192E-08 (-0.3131498E-09)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8817868 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43971E-05 rms(broyden)= 0.43929E-05
|
|
rms(prec ) = 0.52479E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4802
|
|
2.8924 2.6841 2.6841 2.4517 1.7907 1.7907 1.0890 1.0890 1.1785 1.1785
|
|
1.2892 1.0739 1.0739 0.9337 0.9337 0.8533 0.8533 0.8040
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.32841223
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11504505
|
|
PAW double counting = 65879.18446377 -64800.96225148
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27334375
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352283 eV
|
|
|
|
energy without entropy = -964.09352283 energy(sigma->0) = -964.09352283
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 20) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0552: real time 0.0554
|
|
SETDIJ: cpu time 0.0814: real time 0.0815
|
|
EDDAV: cpu time 11.5533: real time 11.5824
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 0.7547: real time 0.7551
|
|
MIXING: cpu time 0.0740: real time 0.0741
|
|
--------------------------------------------
|
|
LOOP: cpu time 12.5243: real time 12.5540
|
|
|
|
eigenvalue-minimisations : 5535
|
|
total energy-change (2. order) :-0.2998604E-08 (-0.6357311E-10)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8817863 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20589E-05 rms(broyden)= 0.20578E-05
|
|
rms(prec ) = 0.22045E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4820
|
|
3.0026 3.0026 2.5905 2.3773 1.8300 1.8300 1.0897 1.0897 1.2946 1.2946
|
|
1.3193 1.1090 1.1090 0.9417 0.9417 0.9349 0.8463 0.7771 0.7771
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.32824041
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11503243
|
|
PAW double counting = 65879.19761751 -64800.97540365
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27318298
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352283 eV
|
|
|
|
energy without entropy = -964.09352283 energy(sigma->0) = -964.09352283
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 21) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0585: real time 0.0586
|
|
SETDIJ: cpu time 0.0823: real time 0.0825
|
|
EDDAV: cpu time 11.5952: real time 11.6205
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7743: real time 0.7745
|
|
MIXING: cpu time 0.0798: real time 0.0799
|
|
--------------------------------------------
|
|
LOOP: cpu time 12.5956: real time 12.6216
|
|
|
|
eigenvalue-minimisations : 5543
|
|
total energy-change (2. order) :-0.1722128E-08 (-0.3115441E-10)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8817856 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19134E-05 rms(broyden)= 0.19131E-05
|
|
rms(prec ) = 0.23175E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4316
|
|
2.9482 2.9482 2.4373 2.4373 1.7369 1.7369 1.4968 1.4968 1.0890 1.0890
|
|
1.1614 1.1614 1.0301 1.0301 0.9443 0.9443 0.7903 0.7903 0.7592 0.6046
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.32819169
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11502883
|
|
PAW double counting = 65879.19355438 -64800.97134067
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27313801
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352283 eV
|
|
|
|
energy without entropy = -964.09352283 energy(sigma->0) = -964.09352283
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 22) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0661: real time 0.0660
|
|
SETDIJ: cpu time 0.0828: real time 0.0830
|
|
EDDAV: cpu time 11.4267: real time 11.4486
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
--------------------------------------------
|
|
LOOP: cpu time 11.5811: real time 11.6031
|
|
|
|
eigenvalue-minimisations : 5446
|
|
total energy-change (2. order) : 0.5318270E-09 (-0.8046654E-11)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8817856 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18156.91550923
|
|
-Hartree energ DENC = -2061.32822322
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11503115
|
|
PAW double counting = 65879.19109193 -64800.96887874
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27316774
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352283 eV
|
|
|
|
energy without entropy = -964.09352283 energy(sigma->0) = -964.09352283
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5314 2 -80.5036 3 -80.5118 4 -80.4387 5 -80.5314
|
|
6 -80.5036 7 -80.5117 8 -80.4387 9 -80.5314 10 -80.5036
|
|
11 -80.5117 12 -80.4387 13 -80.5314 14 -80.5036 15 -80.5118
|
|
16 -80.4387 17 -80.5314 18 -80.5036 19 -80.5118 20 -80.4387
|
|
21 -80.5314 22 -80.5036 23 -80.5117 24 -80.4387 25 -80.5314
|
|
26 -80.5036 27 -80.5117 28 -80.4387 29 -80.5314 30 -80.5036
|
|
31 -80.5118 32 -80.4387 33 -80.5314 34 -80.5036 35 -80.5118
|
|
36 -80.4387 37 -80.5314 38 -80.5036 39 -80.5117 40 -80.4387
|
|
41 -80.5314 42 -80.5036 43 -80.5117 44 -80.4387 45 -80.5314
|
|
46 -80.5036 47 -80.5118 48 -80.4387 49 -80.5314 50 -80.5036
|
|
51 -80.5118 52 -80.4387 53 -80.5314 54 -80.5036 55 -80.5117
|
|
56 -80.4387 57 -80.5314 58 -80.5036 59 -80.5117 60 -80.4387
|
|
61 -80.5314 62 -80.5036 63 -80.5118 64 -80.4387 65 -44.8686
|
|
66 -44.9363 67 -44.9655 68 -44.9620 69 -44.8686 70 -44.9363
|
|
71 -44.9655 72 -44.9620 73 -44.8686 74 -44.9363 75 -44.9655
|
|
76 -44.9620 77 -44.8686 78 -44.9363 79 -44.9655 80 -44.9620
|
|
81 -44.8686 82 -44.9363 83 -44.9655 84 -44.9620 85 -44.8686
|
|
86 -44.9363 87 -44.9655 88 -44.9620 89 -44.8686 90 -44.9363
|
|
91 -44.9655 92 -44.9620 93 -44.8686 94 -44.9363 95 -44.9655
|
|
96 -44.9620 97 -44.8686 98 -44.9363 99 -44.9655 100 -44.9620
|
|
101 -44.8686 102 -44.9363 103 -44.9655 104 -44.9620 105 -44.8686
|
|
106 -44.9363 107 -44.9655 108 -44.9620 109 -44.8686 110 -44.9363
|
|
111 -44.9655 112 -44.9620 113 -44.8686 114 -44.9363 115 -44.9655
|
|
116 -44.9620 117 -44.8686 118 -44.9363 119 -44.9655 120 -44.9620
|
|
121 -44.8686 122 -44.9363 123 -44.9655 124 -44.9620 125 -44.8686
|
|
126 -44.9363 127 -44.9655 128 -44.9620
|
|
|
|
|
|
|
|
E-fermi : 8.9820 XC(G=0): -11.3151 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 8.9819762695
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3477 2.00000
|
|
2 -6.5496 2.00000
|
|
3 -6.5496 2.00000
|
|
4 -6.2900 2.00000
|
|
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260 10.6877 0.00000
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k-point 4 : 0.3333 0.3333 0.0000
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260 11.1584 0.00000
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264 11.5385 0.00000
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265 11.5406 0.00000
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276 11.9996 0.00000
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280 12.4053 0.00000
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281 12.4502 0.00000
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283 12.6901 0.00000
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286 12.9412 0.00000
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288 13.0131 0.00000
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k-point 13 : -0.3333 0.3333 -0.3333
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band No. band energies occupation
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161 4.5265 2.00000
|
|
162 4.5698 2.00000
|
|
163 4.5877 2.00000
|
|
164 4.6771 2.00000
|
|
165 4.7104 2.00000
|
|
166 4.7311 2.00000
|
|
167 4.7809 2.00000
|
|
168 4.7809 2.00000
|
|
169 4.8683 2.00000
|
|
170 4.9146 2.00000
|
|
171 4.9305 2.00000
|
|
172 4.9586 2.00000
|
|
173 5.0594 2.00000
|
|
174 5.1302 2.00000
|
|
175 5.1455 2.00000
|
|
176 5.1471 2.00000
|
|
177 5.1486 2.00000
|
|
178 5.1867 2.00000
|
|
179 5.1989 2.00000
|
|
180 5.2021 2.00000
|
|
181 5.2779 2.00000
|
|
182 5.2911 2.00000
|
|
183 5.3087 2.00000
|
|
184 5.3136 2.00000
|
|
185 5.3136 2.00000
|
|
186 5.3178 2.00000
|
|
187 5.3551 2.00000
|
|
188 5.4236 2.00000
|
|
189 5.4543 2.00000
|
|
190 5.4893 2.00000
|
|
191 5.5192 2.00000
|
|
192 5.6045 2.00000
|
|
193 5.6230 2.00000
|
|
194 5.6333 2.00000
|
|
195 5.7248 2.00000
|
|
196 5.7979 2.00000
|
|
197 5.8233 2.00000
|
|
198 5.8396 2.00000
|
|
199 5.9141 2.00000
|
|
200 5.9313 2.00000
|
|
201 5.9459 2.00000
|
|
202 5.9832 2.00000
|
|
203 6.0241 2.00000
|
|
204 6.0648 2.00000
|
|
205 6.0767 2.00000
|
|
206 6.0875 2.00000
|
|
207 6.0965 2.00000
|
|
208 6.1351 2.00000
|
|
209 6.1365 2.00000
|
|
210 6.1365 2.00000
|
|
211 6.1561 2.00000
|
|
212 6.1687 2.00000
|
|
213 6.1781 2.00000
|
|
214 6.2116 2.00000
|
|
215 6.2309 2.00000
|
|
216 6.3369 2.00000
|
|
217 6.3465 2.00000
|
|
218 6.3708 2.00000
|
|
219 6.3921 2.00000
|
|
220 6.4011 2.00000
|
|
221 6.4419 2.00000
|
|
222 6.4419 2.00000
|
|
223 6.4846 2.00000
|
|
224 6.4885 2.00000
|
|
225 6.5184 2.00000
|
|
226 6.5251 2.00000
|
|
227 6.5368 2.00000
|
|
228 6.5525 2.00000
|
|
229 6.5655 2.00000
|
|
230 6.5707 2.00000
|
|
231 6.5833 2.00000
|
|
232 6.6286 2.00000
|
|
233 6.6465 2.00000
|
|
234 6.6825 2.00000
|
|
235 6.7127 2.00000
|
|
236 6.7630 2.00000
|
|
237 6.7659 2.00000
|
|
238 6.7982 2.00000
|
|
239 6.7996 2.00000
|
|
240 6.8147 2.00000
|
|
241 6.9363 2.00000
|
|
242 6.9415 2.00000
|
|
243 7.0231 2.00000
|
|
244 7.0509 2.00000
|
|
245 7.0893 2.00000
|
|
246 7.1263 2.00000
|
|
247 7.1646 2.00000
|
|
248 7.3201 2.00000
|
|
249 7.3837 2.00000
|
|
250 7.3983 2.00000
|
|
251 7.4181 2.00000
|
|
252 7.4354 2.00000
|
|
253 7.5155 2.00000
|
|
254 7.6444 2.00000
|
|
255 7.6948 2.00000
|
|
256 7.8227 2.00000
|
|
257 10.9089 0.00000
|
|
258 11.0795 0.00000
|
|
259 11.1343 0.00000
|
|
260 11.1584 0.00000
|
|
261 11.2912 0.00000
|
|
262 11.2926 0.00000
|
|
263 11.3598 0.00000
|
|
264 11.5385 0.00000
|
|
265 11.5406 0.00000
|
|
266 11.5881 0.00000
|
|
267 11.5987 0.00000
|
|
268 11.6619 0.00000
|
|
269 11.6767 0.00000
|
|
270 11.6767 0.00000
|
|
271 11.6931 0.00000
|
|
272 11.7961 0.00000
|
|
273 11.8242 0.00000
|
|
274 11.9036 0.00000
|
|
275 11.9036 0.00000
|
|
276 11.9996 0.00000
|
|
277 12.0219 0.00000
|
|
278 12.0920 0.00000
|
|
279 12.2371 0.00000
|
|
280 12.4053 0.00000
|
|
281 12.4502 0.00000
|
|
282 12.6710 0.00000
|
|
283 12.6901 0.00000
|
|
284 12.8013 0.00000
|
|
285 12.8748 0.00000
|
|
286 12.9412 0.00000
|
|
287 13.0054 0.00000
|
|
288 13.0131 0.00000
|
|
289 13.0263 0.00000
|
|
290 13.0357 0.00000
|
|
291 13.1310 0.00000
|
|
292 13.1351 0.00000
|
|
293 13.2245 0.00000
|
|
294 13.2311 0.00000
|
|
295 13.2748 0.00000
|
|
296 13.2774 0.00000
|
|
297 13.2774 0.00000
|
|
298 13.3351 0.00000
|
|
299 13.3573 0.00000
|
|
300 13.4801 0.00000
|
|
301 13.5928 0.00000
|
|
302 13.6016 0.00000
|
|
303 13.6558 0.00000
|
|
304 13.6765 0.00000
|
|
305 13.6887 0.00000
|
|
306 13.6906 0.00000
|
|
307 13.8206 0.00000
|
|
308 13.8328 0.00000
|
|
309 13.8666 0.00000
|
|
310 13.8715 0.00000
|
|
311 13.9015 0.00000
|
|
312 13.9015 0.00000
|
|
313 13.9041 0.00000
|
|
314 14.0338 0.00000
|
|
315 14.0454 0.00000
|
|
316 14.0508 0.00000
|
|
317 14.0693 0.00000
|
|
318 14.1584 0.00000
|
|
319 14.2180 0.00000
|
|
320 14.2950 0.00000
|
|
321 14.3108 0.00000
|
|
|
|
k-point 14 : 0.3333 -0.3333 -0.3333
|
|
band No. band energies occupation
|
|
1 -7.0119 2.00000
|
|
2 -6.7462 2.00000
|
|
3 -6.6583 2.00000
|
|
4 -6.5840 2.00000
|
|
5 -6.3965 2.00000
|
|
6 -6.3210 2.00000
|
|
7 -6.2340 2.00000
|
|
8 -5.9755 2.00000
|
|
9 -5.7163 2.00000
|
|
10 -5.3907 2.00000
|
|
11 -5.3083 2.00000
|
|
12 -5.3062 2.00000
|
|
13 -5.0911 2.00000
|
|
14 -5.0653 2.00000
|
|
15 -4.9907 2.00000
|
|
16 -4.9883 2.00000
|
|
17 -4.9077 2.00000
|
|
18 -4.8431 2.00000
|
|
19 -4.7614 2.00000
|
|
20 -4.7016 2.00000
|
|
21 -4.6707 2.00000
|
|
22 -4.5993 2.00000
|
|
23 -4.5204 2.00000
|
|
24 -4.4187 2.00000
|
|
25 -4.3254 2.00000
|
|
26 -4.1914 2.00000
|
|
27 -4.1914 2.00000
|
|
28 -4.1532 2.00000
|
|
29 -4.0590 2.00000
|
|
30 -3.9203 2.00000
|
|
31 -3.9134 2.00000
|
|
32 -3.8441 2.00000
|
|
33 -3.8410 2.00000
|
|
34 -3.8410 2.00000
|
|
35 -3.7795 2.00000
|
|
36 -3.6418 2.00000
|
|
37 -3.6214 2.00000
|
|
38 -3.5717 2.00000
|
|
39 -3.5041 2.00000
|
|
40 -3.4917 2.00000
|
|
41 -3.4517 2.00000
|
|
42 -3.3715 2.00000
|
|
43 -3.3207 2.00000
|
|
44 -3.2358 2.00000
|
|
45 -3.1783 2.00000
|
|
46 -3.1415 2.00000
|
|
47 -3.0815 2.00000
|
|
48 -2.9811 2.00000
|
|
49 -2.8627 2.00000
|
|
50 -2.8256 2.00000
|
|
51 -2.8256 2.00000
|
|
52 -2.8186 2.00000
|
|
53 -2.8042 2.00000
|
|
54 -2.6801 2.00000
|
|
55 -2.6447 2.00000
|
|
56 -2.6161 2.00000
|
|
57 -2.6008 2.00000
|
|
58 -2.5396 2.00000
|
|
59 -2.5015 2.00000
|
|
60 -2.4695 2.00000
|
|
61 -2.4346 2.00000
|
|
62 -2.3947 2.00000
|
|
63 -2.3709 2.00000
|
|
64 -2.3709 2.00000
|
|
65 -0.0147 2.00000
|
|
66 0.1303 2.00000
|
|
67 0.2555 2.00000
|
|
68 0.2720 2.00000
|
|
69 0.2802 2.00000
|
|
70 0.3268 2.00000
|
|
71 0.3268 2.00000
|
|
72 0.4266 2.00000
|
|
73 0.4396 2.00000
|
|
74 0.4551 2.00000
|
|
75 0.5200 2.00000
|
|
76 0.5593 2.00000
|
|
77 0.5995 2.00000
|
|
78 0.5995 2.00000
|
|
79 0.6481 2.00000
|
|
80 0.6924 2.00000
|
|
81 0.7144 2.00000
|
|
82 0.7930 2.00000
|
|
83 0.8602 2.00000
|
|
84 0.8771 2.00000
|
|
85 0.8941 2.00000
|
|
86 0.9171 2.00000
|
|
87 0.9910 2.00000
|
|
88 1.0298 2.00000
|
|
89 1.0414 2.00000
|
|
90 1.0564 2.00000
|
|
91 1.1246 2.00000
|
|
92 1.1702 2.00000
|
|
93 1.2101 2.00000
|
|
94 1.2557 2.00000
|
|
95 1.2569 2.00000
|
|
96 1.2569 2.00000
|
|
97 1.2861 2.00000
|
|
98 1.3011 2.00000
|
|
99 1.3081 2.00000
|
|
100 1.3582 2.00000
|
|
101 1.3762 2.00000
|
|
102 1.7788 2.00000
|
|
103 1.8307 2.00000
|
|
104 1.8307 2.00000
|
|
105 1.8586 2.00000
|
|
106 1.9774 2.00000
|
|
107 1.9890 2.00000
|
|
108 2.0976 2.00000
|
|
109 2.1243 2.00000
|
|
110 2.1405 2.00000
|
|
111 2.1509 2.00000
|
|
112 2.1616 2.00000
|
|
113 2.1798 2.00000
|
|
114 2.2174 2.00000
|
|
115 2.5088 2.00000
|
|
116 2.6419 2.00000
|
|
117 2.6881 2.00000
|
|
118 2.7747 2.00000
|
|
119 2.7847 2.00000
|
|
120 2.8139 2.00000
|
|
121 2.9890 2.00000
|
|
122 3.0067 2.00000
|
|
123 3.1148 2.00000
|
|
124 3.1230 2.00000
|
|
125 3.1236 2.00000
|
|
126 3.1300 2.00000
|
|
127 3.1401 2.00000
|
|
128 3.1956 2.00000
|
|
129 3.3530 2.00000
|
|
130 3.3531 2.00000
|
|
131 3.3686 2.00000
|
|
132 3.3690 2.00000
|
|
133 3.4526 2.00000
|
|
134 3.5255 2.00000
|
|
135 3.5900 2.00000
|
|
136 3.5900 2.00000
|
|
137 3.6339 2.00000
|
|
138 3.7313 2.00000
|
|
139 3.8997 2.00000
|
|
140 3.8997 2.00000
|
|
141 3.9459 2.00000
|
|
142 3.9712 2.00000
|
|
143 4.0078 2.00000
|
|
144 4.0168 2.00000
|
|
145 4.1533 2.00000
|
|
146 4.1622 2.00000
|
|
147 4.1738 2.00000
|
|
148 4.1882 2.00000
|
|
149 4.2765 2.00000
|
|
150 4.3086 2.00000
|
|
151 4.3400 2.00000
|
|
152 4.3451 2.00000
|
|
153 4.3625 2.00000
|
|
154 4.3949 2.00000
|
|
155 4.4176 2.00000
|
|
156 4.4365 2.00000
|
|
157 4.5043 2.00000
|
|
158 4.5273 2.00000
|
|
159 4.5273 2.00000
|
|
160 4.5360 2.00000
|
|
161 4.5373 2.00000
|
|
162 4.5595 2.00000
|
|
163 4.6141 2.00000
|
|
164 4.6992 2.00000
|
|
165 4.7011 2.00000
|
|
166 4.7601 2.00000
|
|
167 4.7936 2.00000
|
|
168 4.7936 2.00000
|
|
169 4.8628 2.00000
|
|
170 4.9355 2.00000
|
|
171 4.9372 2.00000
|
|
172 4.9575 2.00000
|
|
173 5.0438 2.00000
|
|
174 5.1094 2.00000
|
|
175 5.1252 2.00000
|
|
176 5.1410 2.00000
|
|
177 5.1443 2.00000
|
|
178 5.1945 2.00000
|
|
179 5.1950 2.00000
|
|
180 5.2094 2.00000
|
|
181 5.2753 2.00000
|
|
182 5.2910 2.00000
|
|
183 5.2978 2.00000
|
|
184 5.2978 2.00000
|
|
185 5.3059 2.00000
|
|
186 5.3114 2.00000
|
|
187 5.3321 2.00000
|
|
188 5.4276 2.00000
|
|
189 5.4415 2.00000
|
|
190 5.4769 2.00000
|
|
191 5.5274 2.00000
|
|
192 5.6093 2.00000
|
|
193 5.6231 2.00000
|
|
194 5.6521 2.00000
|
|
195 5.7312 2.00000
|
|
196 5.7913 2.00000
|
|
197 5.8164 2.00000
|
|
198 5.8416 2.00000
|
|
199 5.9095 2.00000
|
|
200 5.9284 2.00000
|
|
201 5.9430 2.00000
|
|
202 5.9833 2.00000
|
|
203 6.0280 2.00000
|
|
204 6.0556 2.00000
|
|
205 6.0752 2.00000
|
|
206 6.0845 2.00000
|
|
207 6.1005 2.00000
|
|
208 6.1272 2.00000
|
|
209 6.1272 2.00000
|
|
210 6.1484 2.00000
|
|
211 6.1521 2.00000
|
|
212 6.1627 2.00000
|
|
213 6.1965 2.00000
|
|
214 6.2089 2.00000
|
|
215 6.2309 2.00000
|
|
216 6.3342 2.00000
|
|
217 6.3496 2.00000
|
|
218 6.3674 2.00000
|
|
219 6.3747 2.00000
|
|
220 6.4071 2.00000
|
|
221 6.4535 2.00000
|
|
222 6.4535 2.00000
|
|
223 6.4607 2.00000
|
|
224 6.5094 2.00000
|
|
225 6.5249 2.00000
|
|
226 6.5308 2.00000
|
|
227 6.5455 2.00000
|
|
228 6.5693 2.00000
|
|
229 6.5784 2.00000
|
|
230 6.5833 2.00000
|
|
231 6.6042 2.00000
|
|
232 6.6324 2.00000
|
|
233 6.6390 2.00000
|
|
234 6.6778 2.00000
|
|
235 6.6936 2.00000
|
|
236 6.7409 2.00000
|
|
237 6.7605 2.00000
|
|
238 6.7829 2.00000
|
|
239 6.7885 2.00000
|
|
240 6.8100 2.00000
|
|
241 6.9125 2.00000
|
|
242 6.9560 2.00000
|
|
243 7.0292 2.00000
|
|
244 7.0509 2.00000
|
|
245 7.1117 2.00000
|
|
246 7.1295 2.00000
|
|
247 7.1891 2.00000
|
|
248 7.3206 2.00000
|
|
249 7.3801 2.00000
|
|
250 7.3819 2.00000
|
|
251 7.4046 2.00000
|
|
252 7.4365 2.00000
|
|
253 7.5266 2.00000
|
|
254 7.6385 2.00000
|
|
255 7.6944 2.00000
|
|
256 7.8239 2.00000
|
|
257 10.9509 0.00000
|
|
258 11.0326 0.00000
|
|
259 11.1360 0.00000
|
|
260 11.1786 0.00000
|
|
261 11.2890 0.00000
|
|
262 11.3104 0.00000
|
|
263 11.3164 0.00000
|
|
264 11.5397 0.00000
|
|
265 11.5500 0.00000
|
|
266 11.5759 0.00000
|
|
267 11.6441 0.00000
|
|
268 11.6645 0.00000
|
|
269 11.6645 0.00000
|
|
270 11.6740 0.00000
|
|
271 11.6831 0.00000
|
|
272 11.7507 0.00000
|
|
273 11.8036 0.00000
|
|
274 11.9109 0.00000
|
|
275 11.9109 0.00000
|
|
276 11.9480 0.00000
|
|
277 12.0343 0.00000
|
|
278 12.1411 0.00000
|
|
279 12.2539 0.00000
|
|
280 12.4470 0.00000
|
|
281 12.4524 0.00000
|
|
282 12.6410 0.00000
|
|
283 12.7304 0.00000
|
|
284 12.8256 0.00000
|
|
285 12.8668 0.00000
|
|
286 12.9324 0.00000
|
|
287 12.9947 0.00000
|
|
288 13.0066 0.00000
|
|
289 13.0548 0.00000
|
|
290 13.0904 0.00000
|
|
291 13.1199 0.00000
|
|
292 13.1433 0.00000
|
|
293 13.2041 0.00000
|
|
294 13.2160 0.00000
|
|
295 13.2664 0.00000
|
|
296 13.2710 0.00000
|
|
297 13.2710 0.00000
|
|
298 13.2994 0.00000
|
|
299 13.3175 0.00000
|
|
300 13.4690 0.00000
|
|
301 13.5532 0.00000
|
|
302 13.6017 0.00000
|
|
303 13.6615 0.00000
|
|
304 13.6693 0.00000
|
|
305 13.6921 0.00000
|
|
306 13.7170 0.00000
|
|
307 13.8043 0.00000
|
|
308 13.8362 0.00000
|
|
309 13.8529 0.00000
|
|
310 13.8792 0.00000
|
|
311 13.8934 0.00000
|
|
312 13.8969 0.00000
|
|
313 13.8969 0.00000
|
|
314 14.0373 0.00000
|
|
315 14.0472 0.00000
|
|
316 14.0736 0.00000
|
|
317 14.1634 0.00000
|
|
318 14.1949 0.00000
|
|
319 14.2245 0.00000
|
|
320 14.2982 0.00000
|
|
321 14.3153 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.219 -0.000 0.000 0.000 -0.000 0.000 0.000
|
|
25.219 35.187 -0.000 0.000 0.000 -0.000 0.000 0.000
|
|
-0.000 -0.000 4.122 0.000 -0.000 7.679 0.000 -0.000
|
|
0.000 0.000 0.000 4.122 0.000 0.000 7.678 0.000
|
|
0.000 0.000 -0.000 0.000 4.122 -0.000 0.000 7.679
|
|
-0.000 -0.000 7.679 0.000 -0.000 14.316 0.000 -0.000
|
|
0.000 0.000 0.000 7.678 0.000 0.000 14.315 0.000
|
|
0.000 0.000 -0.000 0.000 7.679 -0.000 0.000 14.316
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.854 -3.530 0.000 -0.119 -0.000 -0.000 0.044 -0.000
|
|
-3.530 1.728 -0.000 0.067 0.000 0.000 -0.024 -0.000
|
|
0.000 -0.000 3.935 0.000 0.000 -1.064 -0.000 -0.000
|
|
-0.119 0.067 0.000 3.827 0.000 0.000 -1.027 -0.000
|
|
-0.000 0.000 0.000 0.000 3.935 -0.000 -0.000 -1.064
|
|
-0.000 0.000 -1.064 0.000 -0.000 0.303 -0.000 0.000
|
|
0.044 -0.024 -0.000 -1.027 -0.000 -0.000 0.290 0.000
|
|
-0.000 -0.000 -0.000 -0.000 -1.064 0.000 0.000 0.303
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.4455: real time 1.4459
|
|
FORLOC: cpu time 0.0184: real time 0.0184
|
|
FORNL : cpu time 6.1883: real time 6.1849
|
|
STRESS: cpu time 14.7881: real time 14.7972
|
|
FORCOR: cpu time 0.0368: real time 0.0368
|
|
FORHAR: cpu time 0.0126: real time 0.0126
|
|
MIXING: cpu time 0.1096: real time 0.1098
|
|
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 -6075.13967 -6075.10256 -6006.84117 0.00000 -0.02131 0.00000
|
|
Hartree 674.85147 674.86060 711.61621 0.00000 -0.00215 -0.00000
|
|
E(xc) -1819.55109 -1819.55170 -1817.92199 0.00000 0.00013 -0.00000
|
|
Local -1298.43221 -1298.47887 -1394.44197 -0.00000 0.02221 0.00000
|
|
n-local 2163.20336 2163.20273 2149.66890 -0.00000 -0.00325 -0.00000
|
|
augment -367.27776 -367.28109 -366.62622 -0.00000 0.00013 0.00000
|
|
Kinetic 6012.85093 6012.83818 6015.29058 -0.00000 0.00245 0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 0.69473 0.67700 0.93406 -0.00000 -0.00180 0.00000
|
|
in kB 0.83324 0.81197 1.12027 -0.00000 -0.00215 0.00000
|
|
external pressure = 0.92 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
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|
|
0.381E-08 -.607E-04 0.603E+01 -.542E-13 0.496E-04 -.636E+01 -.589E-08 0.114E-03 0.214E+00 0.133E-08 0.441E-09 -.212E-05
|
|
-.644E-08 0.477E-05 0.180E+01 -.435E-13 -.565E-04 -.190E+01 0.555E-09 0.170E-03 0.142E+00 0.401E-08 0.698E-08 -.112E-05
|
|
0.585E-08 -.413E-03 0.188E+00 0.249E-13 0.498E-03 0.393E-01 0.722E-10 0.864E-04 -.254E+00 -.453E-08 -.610E-08 0.480E-06
|
|
-.129E-07 -.427E-03 -.489E+01 -.235E-13 0.561E-03 0.462E+01 0.323E-08 -.406E-04 0.397E+00 0.700E-08 0.634E-08 0.270E-05
|
|
0.997E-08 -.696E-04 0.603E+01 -.102E-13 0.584E-04 -.636E+01 -.442E-08 0.114E-03 0.214E+00 -.433E-08 -.121E-10 -.212E-05
|
|
-.243E-08 0.391E-03 0.180E+01 0.346E-13 -.408E-03 -.190E+01 0.924E-09 0.486E-05 0.142E+00 0.646E-09 0.612E-08 -.112E-05
|
|
0.572E-08 -.413E-03 0.188E+00 0.711E-14 0.498E-03 0.393E-01 -.126E-08 0.859E-04 -.254E+00 -.161E-08 -.657E-08 0.488E-06
|
|
-.106E-07 -.503E-03 -.489E+01 0.764E-13 0.646E-03 0.462E+01 0.263E-08 -.952E-04 0.397E+00 0.592E-08 -.604E-08 0.270E-05
|
|
0.126E-07 0.763E-04 0.603E+01 -.604E-13 -.791E-04 -.636E+01 -.415E-08 0.828E-04 0.214E+00 -.732E-08 -.203E-08 -.212E-05
|
|
-.265E-08 0.412E-05 0.180E+01 -.111E-13 -.519E-04 -.190E+01 0.123E-09 0.165E-03 0.142E+00 0.101E-08 0.890E-08 -.112E-05
|
|
0.739E-08 -.422E-03 0.188E+00 -.133E-13 0.519E-03 0.394E-01 -.489E-09 0.650E-04 -.254E+00 -.336E-08 -.669E-08 0.483E-06
|
|
-.222E-08 -.251E-03 -.489E+01 -.622E-14 0.356E-03 0.462E+01 0.413E-08 -.556E-04 0.397E+00 -.185E-08 0.579E-08 0.270E-05
|
|
0.851E-08 -.524E-04 0.603E+01 0.169E-13 0.451E-04 -.636E+01 -.476E-08 0.106E-03 0.214E+00 -.348E-08 -.113E-08 -.212E-05
|
|
-.242E-08 0.525E-04 0.180E+01 0.364E-13 -.980E-04 -.190E+01 0.462E-09 0.159E-03 0.142E+00 0.955E-09 0.121E-07 -.112E-05
|
|
0.564E-08 -.408E-03 0.188E+00 -.115E-13 0.494E-03 0.393E-01 -.729E-09 0.819E-04 -.254E+00 -.361E-08 -.643E-08 0.488E-06
|
|
-.110E-07 -.448E-03 -.489E+01 0.595E-13 0.581E-03 0.462E+01 0.197E-08 -.380E-04 0.397E+00 0.681E-08 -.240E-08 0.270E-05
|
|
0.113E-07 -.607E-04 0.603E+01 -.284E-13 0.496E-04 -.636E+01 -.345E-08 0.114E-03 0.214E+00 -.649E-08 0.558E-09 -.213E-05
|
|
-.320E-08 0.477E-05 0.180E+01 0.000E+00 -.565E-04 -.190E+01 -.208E-08 0.170E-03 0.142E+00 0.351E-08 0.545E-08 -.112E-05
|
|
0.672E-08 -.413E-03 0.188E+00 0.444E-14 0.498E-03 0.393E-01 -.614E-09 0.864E-04 -.254E+00 -.410E-08 -.394E-08 0.481E-06
|
|
-.625E-08 -.427E-03 -.489E+01 0.266E-13 0.561E-03 0.462E+01 0.408E-08 -.406E-04 0.397E+00 0.561E-09 0.770E-08 0.270E-05
|
|
0.269E-08 -.696E-04 0.603E+01 -.462E-13 0.584E-04 -.636E+01 -.615E-08 0.114E-03 0.214E+00 0.267E-08 -.285E-08 -.212E-05
|
|
-.341E-08 0.391E-03 0.180E+01 0.109E-12 -.408E-03 -.190E+01 -.279E-09 0.485E-05 0.142E+00 0.319E-08 0.847E-08 -.112E-05
|
|
0.704E-08 -.413E-03 0.188E+00 -.708E-14 0.498E-03 0.393E-01 -.850E-09 0.859E-04 -.254E+00 -.482E-08 0.678E-11 0.481E-06
|
|
-.372E-08 -.503E-03 -.489E+01 0.187E-13 0.646E-03 0.462E+01 0.497E-08 -.952E-04 0.397E+00 -.259E-08 -.424E-08 0.270E-05
|
|
0.378E-08 0.763E-04 0.603E+01 0.409E-13 -.791E-04 -.636E+01 -.662E-08 0.828E-04 0.214E+00 0.212E-08 -.437E-08 -.212E-05
|
|
-.479E-08 0.412E-05 0.180E+01 0.298E-13 -.519E-04 -.190E+01 -.271E-09 0.165E-03 0.142E+00 0.325E-08 0.701E-08 -.112E-05
|
|
0.793E-08 -.422E-03 0.188E+00 0.120E-13 0.519E-03 0.394E-01 -.564E-10 0.650E-04 -.254E+00 -.531E-08 -.731E-08 0.484E-06
|
|
-.104E-07 -.251E-03 -.489E+01 -.103E-12 0.356E-03 0.462E+01 0.407E-08 -.556E-04 0.397E+00 0.374E-08 0.673E-08 0.270E-05
|
|
0.399E-08 -.524E-04 0.603E+01 0.351E-13 0.451E-04 -.636E+01 -.564E-08 0.106E-03 0.214E+00 0.158E-08 -.881E-09 -.212E-05
|
|
-.289E-08 0.525E-04 0.180E+01 0.395E-13 -.980E-04 -.190E+01 -.147E-08 0.159E-03 0.142E+00 0.371E-08 0.110E-07 -.111E-05
|
|
0.624E-08 -.408E-03 0.188E+00 0.196E-13 0.494E-03 0.393E-01 -.439E-09 0.819E-04 -.254E+00 -.338E-08 -.671E-08 0.481E-06
|
|
-.689E-08 -.448E-03 -.489E+01 -.382E-13 0.581E-03 0.462E+01 0.395E-08 -.380E-04 0.397E+00 0.122E-08 0.849E-09 0.269E-05
|
|
-.268E-08 -.607E-04 0.603E+01 0.231E-13 0.496E-04 -.636E+01 -.691E-08 0.114E-03 0.214E+00 0.712E-08 0.153E-08 -.212E-05
|
|
-.187E-08 0.477E-05 0.180E+01 0.817E-13 -.565E-04 -.190E+01 0.442E-09 0.170E-03 0.142E+00 0.915E-09 0.540E-08 -.112E-05
|
|
0.291E-09 -.413E-03 0.188E+00 0.444E-13 0.498E-03 0.393E-01 -.138E-08 0.864E-04 -.254E+00 0.179E-08 -.538E-08 0.486E-06
|
|
-.797E-08 -.427E-03 -.489E+01 -.426E-13 0.561E-03 0.462E+01 0.383E-08 -.406E-04 0.397E+00 0.194E-08 0.440E-08 0.270E-05
|
|
0.305E-08 -.696E-04 0.603E+01 -.125E-13 0.584E-04 -.636E+01 -.577E-08 0.114E-03 0.214E+00 0.229E-08 -.249E-08 -.212E-05
|
|
-----------------------------------------------------------------------------------------------
|
|
0.309E-06 0.604E-02 -.124E+02 -.483E-12 -.258E-13 -.240E-13 -.265E-06 -.510E-02 0.124E+02 -.420E-07 -.289E-07 -.174E-05
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.50649 -0.000000 0.000038 0.309933
|
|
1.54402 4.45721 7.60140 0.000000 -0.000154 -0.326269
|
|
0.00000 0.00000 10.09856 0.000000 -0.000092 0.151538
|
|
0.00000 0.00000 5.06307 -0.000000 -0.000053 -0.156983
|
|
0.00000 3.56577 2.50649 0.000000 -0.000110 0.309925
|
|
0.00000 1.78289 7.60140 -0.000000 -0.000143 -0.326268
|
|
1.54402 2.67433 10.09856 -0.000000 -0.000095 0.151563
|
|
1.54402 2.67433 5.06307 -0.000000 -0.000046 -0.156978
|
|
1.54402 6.24010 2.50649 -0.000000 -0.000099 0.309926
|
|
1.54402 9.80586 7.60140 0.000000 -0.000146 -0.326273
|
|
0.00000 5.34865 10.09856 0.000000 -0.000101 0.151552
|
|
0.00000 5.34865 5.06307 -0.000000 -0.000098 -0.156981
|
|
0.00000 8.91442 2.50649 0.000000 -0.000109 0.309922
|
|
0.00000 7.13154 7.60140 -0.000000 -0.000157 -0.326269
|
|
1.54402 8.02298 10.09856 0.000000 -0.000100 0.151549
|
|
1.54402 8.02298 5.06307 -0.000000 -0.000097 -0.156977
|
|
4.63208 0.89144 2.50649 0.000000 0.000038 0.309933
|
|
4.63208 4.45721 7.60140 -0.000000 -0.000154 -0.326269
|
|
3.08805 0.00000 10.09856 -0.000000 -0.000092 0.151538
|
|
3.08805 0.00000 5.06307 0.000000 -0.000053 -0.156983
|
|
3.08805 3.56577 2.50649 0.000000 -0.000110 0.309925
|
|
3.08805 1.78289 7.60140 0.000000 -0.000143 -0.326268
|
|
4.63208 2.67433 10.09856 0.000000 -0.000095 0.151563
|
|
4.63208 2.67433 5.06307 0.000000 -0.000046 -0.156978
|
|
4.63208 6.24010 2.50649 0.000000 -0.000099 0.309926
|
|
4.63208 9.80586 7.60140 -0.000000 -0.000146 -0.326273
|
|
3.08805 5.34865 10.09856 -0.000000 -0.000101 0.151552
|
|
3.08805 5.34865 5.06307 0.000000 -0.000098 -0.156981
|
|
3.08805 8.91442 2.50649 0.000000 -0.000109 0.309922
|
|
3.08805 7.13154 7.60140 -0.000000 -0.000157 -0.326269
|
|
4.63208 8.02298 10.09856 -0.000000 -0.000100 0.151549
|
|
4.63208 8.02298 5.06307 0.000000 -0.000097 -0.156977
|
|
7.72012 0.89144 2.50649 -0.000000 0.000038 0.309933
|
|
7.72012 4.45721 7.60140 0.000000 -0.000154 -0.326269
|
|
6.17610 0.00000 10.09856 0.000000 -0.000092 0.151538
|
|
6.17610 0.00000 5.06307 -0.000000 -0.000053 -0.156983
|
|
6.17610 3.56577 2.50649 -0.000000 -0.000110 0.309925
|
|
6.17610 1.78289 7.60140 -0.000000 -0.000143 -0.326268
|
|
7.72012 2.67433 10.09856 -0.000000 -0.000095 0.151563
|
|
7.72012 2.67433 5.06307 0.000000 -0.000046 -0.156978
|
|
7.72012 6.24010 2.50649 -0.000000 -0.000099 0.309926
|
|
7.72012 9.80586 7.60140 0.000000 -0.000146 -0.326273
|
|
6.17610 5.34865 10.09856 -0.000000 -0.000101 0.151552
|
|
6.17610 5.34865 5.06307 -0.000000 -0.000098 -0.156981
|
|
6.17610 8.91442 2.50649 -0.000000 -0.000109 0.309922
|
|
6.17610 7.13154 7.60140 0.000000 -0.000157 -0.326269
|
|
7.72012 8.02298 10.09856 0.000000 -0.000100 0.151549
|
|
7.72012 8.02298 5.06307 -0.000000 -0.000097 -0.156977
|
|
10.80818 0.89144 2.50649 0.000000 0.000038 0.309933
|
|
10.80818 4.45721 7.60140 -0.000000 -0.000154 -0.326269
|
|
9.26415 0.00000 10.09856 -0.000000 -0.000092 0.151538
|
|
9.26415 0.00000 5.06307 0.000000 -0.000053 -0.156983
|
|
9.26415 3.56577 2.50649 0.000000 -0.000110 0.309925
|
|
9.26415 1.78289 7.60140 0.000000 -0.000143 -0.326268
|
|
10.80818 2.67433 10.09856 0.000000 -0.000095 0.151563
|
|
10.80818 2.67433 5.06307 0.000000 -0.000046 -0.156978
|
|
10.80818 6.24010 2.50649 0.000000 -0.000099 0.309926
|
|
10.80818 9.80586 7.60140 -0.000000 -0.000146 -0.326273
|
|
9.26415 5.34865 10.09856 0.000000 -0.000101 0.151552
|
|
9.26415 5.34865 5.06307 0.000000 -0.000098 -0.156981
|
|
9.26415 8.91442 2.50649 0.000000 -0.000109 0.309922
|
|
9.26415 7.13154 7.60140 0.000000 -0.000157 -0.326269
|
|
10.80818 8.02298 10.09856 -0.000000 -0.000100 0.151549
|
|
10.80818 8.02298 5.06307 0.000000 -0.000097 -0.156977
|
|
1.54402 0.89144 4.42256 -0.000000 -0.000020 0.040381
|
|
1.54402 4.45720 9.48732 0.000000 0.000163 -0.026334
|
|
0.00000 0.00000 1.87518 -0.000000 0.000040 0.128542
|
|
0.00000 0.00000 6.96677 0.000000 0.000073 -0.120827
|
|
0.00000 3.56576 4.42256 -0.000000 0.000109 0.040389
|
|
0.00000 1.78288 9.48732 0.000000 0.000156 -0.026332
|
|
1.54402 2.67433 1.87518 -0.000000 0.000042 0.128551
|
|
1.54402 2.67433 6.96677 0.000000 0.000091 -0.120825
|
|
1.54402 6.24009 4.42256 -0.000000 0.000106 0.040383
|
|
1.54402 9.80585 9.48732 0.000000 0.000161 -0.026326
|
|
0.00000 5.34865 1.87518 -0.000000 0.000088 0.128547
|
|
0.00000 5.34865 6.96677 0.000000 0.000095 -0.120827
|
|
0.00000 8.91441 4.42256 -0.000000 0.000111 0.040379
|
|
0.00000 7.13153 9.48732 0.000000 0.000164 -0.026331
|
|
1.54402 8.02298 1.87518 -0.000000 0.000086 0.128549
|
|
1.54402 8.02298 6.96677 -0.000000 0.000096 -0.120828
|
|
4.63208 0.89144 4.42256 -0.000000 -0.000020 0.040381
|
|
4.63208 4.45720 9.48732 0.000000 0.000163 -0.026334
|
|
3.08805 0.00000 1.87518 -0.000000 0.000040 0.128542
|
|
3.08805 0.00000 6.96677 -0.000000 0.000073 -0.120827
|
|
3.08805 3.56576 4.42256 -0.000000 0.000109 0.040389
|
|
3.08805 1.78288 9.48732 0.000000 0.000156 -0.026332
|
|
4.63208 2.67433 1.87518 -0.000000 0.000042 0.128551
|
|
4.63208 2.67433 6.96677 -0.000000 0.000091 -0.120825
|
|
4.63208 6.24009 4.42256 -0.000000 0.000106 0.040383
|
|
4.63208 9.80585 9.48732 0.000000 0.000161 -0.026326
|
|
3.08805 5.34865 1.87518 -0.000000 0.000088 0.128547
|
|
3.08805 5.34865 6.96677 -0.000000 0.000095 -0.120827
|
|
3.08805 8.91441 4.42256 -0.000000 0.000111 0.040379
|
|
3.08805 7.13153 9.48732 0.000000 0.000164 -0.026331
|
|
4.63208 8.02298 1.87518 -0.000000 0.000086 0.128549
|
|
4.63208 8.02298 6.96677 0.000000 0.000096 -0.120828
|
|
7.72012 0.89144 4.42256 -0.000000 -0.000020 0.040381
|
|
7.72012 4.45720 9.48732 0.000000 0.000163 -0.026334
|
|
6.17610 0.00000 1.87518 -0.000000 0.000040 0.128542
|
|
6.17610 0.00000 6.96677 0.000000 0.000073 -0.120827
|
|
6.17610 3.56576 4.42256 -0.000000 0.000109 0.040389
|
|
6.17610 1.78288 9.48732 0.000000 0.000156 -0.026332
|
|
7.72012 2.67433 1.87518 0.000000 0.000042 0.128551
|
|
7.72012 2.67433 6.96677 0.000000 0.000091 -0.120825
|
|
7.72012 6.24009 4.42256 -0.000000 0.000106 0.040383
|
|
7.72012 9.80585 9.48732 0.000000 0.000161 -0.026326
|
|
6.17610 5.34865 1.87518 -0.000000 0.000088 0.128547
|
|
6.17610 5.34865 6.96677 0.000000 0.000095 -0.120827
|
|
6.17610 8.91441 4.42256 -0.000000 0.000111 0.040379
|
|
6.17610 7.13153 9.48732 0.000000 0.000164 -0.026331
|
|
7.72012 8.02298 1.87518 -0.000000 0.000086 0.128549
|
|
7.72012 8.02298 6.96677 -0.000000 0.000096 -0.120828
|
|
10.80818 0.89144 4.42256 -0.000000 -0.000020 0.040381
|
|
10.80818 4.45720 9.48732 0.000000 0.000163 -0.026334
|
|
9.26415 0.00000 1.87518 -0.000000 0.000040 0.128542
|
|
9.26415 0.00000 6.96677 -0.000000 0.000073 -0.120827
|
|
9.26415 3.56576 4.42256 -0.000000 0.000109 0.040389
|
|
9.26415 1.78288 9.48732 0.000000 0.000156 -0.026332
|
|
10.80818 2.67433 1.87518 -0.000000 0.000042 0.128551
|
|
10.80818 2.67433 6.96677 -0.000000 0.000091 -0.120825
|
|
10.80818 6.24009 4.42256 -0.000000 0.000106 0.040383
|
|
10.80818 9.80585 9.48732 0.000000 0.000161 -0.026326
|
|
9.26415 5.34865 1.87518 -0.000000 0.000088 0.128547
|
|
9.26415 5.34865 6.96677 -0.000000 0.000095 -0.120827
|
|
9.26415 8.91441 4.42256 -0.000000 0.000111 0.040379
|
|
9.26415 7.13153 9.48732 0.000000 0.000164 -0.026331
|
|
10.80818 8.02298 1.87518 -0.000000 0.000086 0.128549
|
|
10.80818 8.02298 6.96677 -0.000000 0.000096 -0.120828
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000000 0.000940 0.004278
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.09352283 eV
|
|
|
|
energy without entropy= -964.09352283 energy(sigma->0) = -964.09352283
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1664: real time 0.1667
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
0.69473 -0.00000 0.00000
|
|
-0.00000 0.67700 -0.00180
|
|
0.00000 -0.00180 0.93406
|
|
FORCES: max atom, RMS 0.326273 0.188270
|
|
FORCE total and by dimension 2.130031 0.326273
|
|
Stress total and by dimension 1.346645 0.934057
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 596.7901: real time 597.5296
|
|
LRDIAG: cpu time 5.8340: real time 5.8407
|
|
LRDIIS: cpu time 23.3940: real time 23.4477
|
|
--------------------------------------------
|
|
LOOP: cpu time 626.0183: real time 626.8183
|
|
|
|
free energy TOTEN = -2817.11655624 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 588.6464: real time 589.6132
|
|
LRDIAG: cpu time 5.8637: real time 5.8720
|
|
LRDIIS: cpu time 14.7751: real time 14.8107
|
|
--------------------------------------------
|
|
LOOP: cpu time 609.2850: real time 610.2958
|
|
|
|
free energy TOTEN = -1861.17117010 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 582.0625: real time 582.7965
|
|
LRDIAG: cpu time 4.4087: real time 4.4062
|
|
LRDIIS: cpu time 14.6525: real time 14.6563
|
|
--------------------------------------------
|
|
LOOP: cpu time 601.1237: real time 601.8592
|
|
|
|
free energy TOTEN = -1865.21262551 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
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LRDIAG: cpu time 3.5585: real time 3.5569
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LRDIIS: cpu time 15.3466: real time 15.3534
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--------------------------------------------
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LOOP: cpu time 18.9051: real time 18.9103
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free energy TOTEN = -1865.40886826 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 5) ---------------------------------------
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LRDIAG: cpu time 3.8797: real time 3.8781
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LRDIIS: cpu time 16.4375: real time 16.4461
|
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--------------------------------------------
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LOOP: cpu time 20.3172: real time 20.3242
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free energy TOTEN = -1865.41815411 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 6) ---------------------------------------
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LRDIAG: cpu time 4.0291: real time 4.0261
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LRDIIS: cpu time 17.2365: real time 17.2424
|
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--------------------------------------------
|
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LOOP: cpu time 21.2655: real time 21.2684
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free energy TOTEN = -1865.41859207 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 7) ---------------------------------------
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LRDIAG: cpu time 3.5841: real time 3.5824
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LRDIIS: cpu time 17.6356: real time 17.6452
|
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--------------------------------------------
|
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LOOP: cpu time 21.2199: real time 21.2278
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free energy TOTEN = -1865.41868704 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 8) ---------------------------------------
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LRDIAG: cpu time 4.3266: real time 4.3250
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LRDIIS: cpu time 18.6982: real time 18.7036
|
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--------------------------------------------
|
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LOOP: cpu time 23.0247: real time 23.0286
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free energy TOTEN = -1865.41871689 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 9) ---------------------------------------
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LRDIAG: cpu time 3.9887: real time 3.9859
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LRDIIS: cpu time 19.2875: real time 19.2947
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--------------------------------------------
|
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LOOP: cpu time 23.2761: real time 23.2805
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free energy TOTEN = -1865.41878447 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 :
|
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Direction: 2
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----------------------------------------- Iteration 2( 1) ---------------------------------------
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HAMIL1: cpu time 557.8249: real time 558.1954
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LRDIAG: cpu time 4.6626: real time 4.6669
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LRDIIS: cpu time 21.9907: real time 22.0232
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--------------------------------------------
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LOOP: cpu time 584.4784: real time 584.8856
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free energy TOTEN = -2678.34933265 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 2) ---------------------------------------
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HAMIL1: cpu time 562.4128: real time 562.9832
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LRDIAG: cpu time 4.8805: real time 4.8854
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LRDIIS: cpu time 14.2458: real time 14.2667
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--------------------------------------------
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LOOP: cpu time 581.5392: real time 582.1354
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free energy TOTEN = -1861.66895970 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 3) ---------------------------------------
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HAMIL1: cpu time 568.4710: real time 569.1843
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LRDIAG: cpu time 3.3324: real time 3.3353
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LRDIIS: cpu time 14.4604: real time 14.4794
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--------------------------------------------
|
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LOOP: cpu time 586.2639: real time 586.9990
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free energy TOTEN = -1865.79234284 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 4) ---------------------------------------
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LRDIAG: cpu time 3.5495: real time 3.5508
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LRDIIS: cpu time 16.4383: real time 16.4577
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--------------------------------------------
|
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LOOP: cpu time 19.9880: real time 20.0086
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free energy TOTEN = -1866.02710365 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 5) ---------------------------------------
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LRDIAG: cpu time 3.3506: real time 3.3526
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LRDIIS: cpu time 16.1816: real time 16.2001
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--------------------------------------------
|
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LOOP: cpu time 19.5321: real time 19.5526
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free energy TOTEN = -1866.04319222 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 6) ---------------------------------------
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LRDIAG: cpu time 4.0345: real time 4.0408
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LRDIIS: cpu time 16.9618: real time 16.9854
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--------------------------------------------
|
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LOOP: cpu time 20.9962: real time 21.0262
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free energy TOTEN = -1866.04779947 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 7) ---------------------------------------
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LRDIAG: cpu time 3.2360: real time 3.2387
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LRDIIS: cpu time 17.0561: real time 17.0818
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.2922: real time 20.3205
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free energy TOTEN = -1866.04804148 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 8) ---------------------------------------
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LRDIAG: cpu time 3.6871: real time 3.6899
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LRDIIS: cpu time 18.5656: real time 18.5896
|
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--------------------------------------------
|
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LOOP: cpu time 22.2527: real time 22.2794
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free energy TOTEN = -1866.04794585 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 9) ---------------------------------------
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LRDIAG: cpu time 3.4478: real time 3.4492
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LRDIIS: cpu time 19.4332: real time 19.4545
|
|
--------------------------------------------
|
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LOOP: cpu time 22.8812: real time 22.9039
|
|
|
|
free energy TOTEN = -1866.04796756 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 :
|
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Direction: 3
|
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|
----------------------------------------- Iteration 3( 1) ---------------------------------------
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HAMIL1: cpu time 560.5566: real time 561.4205
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LRDIAG: cpu time 5.9132: real time 5.9201
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LRDIIS: cpu time 23.6154: real time 23.6556
|
|
--------------------------------------------
|
|
LOOP: cpu time 590.0853: real time 590.9964
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free energy TOTEN = -2776.18608764 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 3( 2) ---------------------------------------
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HAMIL1: cpu time 539.4672: real time 540.1457
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LRDIAG: cpu time 5.0890: real time 5.0943
|
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LRDIIS: cpu time 14.5080: real time 14.5360
|
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--------------------------------------------
|
|
LOOP: cpu time 559.0643: real time 559.7761
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free energy TOTEN = -1849.57367416 eV
|
|
---------------------------------------------------
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|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
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HAMIL1: cpu time 633.3828: real time 634.4451
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LRDIAG: cpu time 3.8204: real time 3.8248
|
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LRDIIS: cpu time 16.4050: real time 16.4336
|
|
--------------------------------------------
|
|
LOOP: cpu time 653.6083: real time 654.7036
|
|
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|
free energy TOTEN = -1852.71266077 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 3( 4) ---------------------------------------
|
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|
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LRDIAG: cpu time 3.6296: real time 3.6317
|
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LRDIIS: cpu time 15.7641: real time 15.7898
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.3935: real time 19.4213
|
|
|
|
free energy TOTEN = -1852.85467700 eV
|
|
---------------------------------------------------
|
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|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
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|
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LRDIAG: cpu time 4.1239: real time 4.1269
|
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LRDIIS: cpu time 15.4581: real time 15.4794
|
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--------------------------------------------
|
|
LOOP: cpu time 19.5820: real time 19.6062
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|
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|
free energy TOTEN = -1852.84551045 eV
|
|
---------------------------------------------------
|
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----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
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|
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LRDIAG: cpu time 3.3168: real time 3.3213
|
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LRDIIS: cpu time 15.8504: real time 15.8758
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.1673: real time 19.1971
|
|
|
|
free energy TOTEN = -1852.83351704 eV
|
|
---------------------------------------------------
|
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|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
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|
|
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LRDIAG: cpu time 3.1920: real time 3.1945
|
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LRDIIS: cpu time 17.2250: real time 17.2535
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.4170: real time 20.4480
|
|
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|
free energy TOTEN = -1852.83378774 eV
|
|
---------------------------------------------------
|
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|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
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|
|
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LRDIAG: cpu time 3.5826: real time 3.5859
|
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LRDIIS: cpu time 17.6119: real time 17.6434
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.1946: real time 21.2293
|
|
|
|
free energy TOTEN = -1852.83457362 eV
|
|
---------------------------------------------------
|
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|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
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|
|
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LRDIAG: cpu time 4.1273: real time 4.1306
|
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LRDIIS: cpu time 18.8269: real time 18.8569
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.9543: real time 22.9876
|
|
|
|
free energy TOTEN = -1852.83539829 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0697: real time 5.0798
|
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HAMIL1: cpu time 7.2547: real time 7.2682
|
|
LRDIAG: cpu time 3.5847: real time 3.5890
|
|
LRDIIS: cpu time 15.8633: real time 15.8867
|
|
LRDIAG: cpu time 4.6999: real time 4.7027
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.4725: real time 36.5266
|
|
|
|
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 = -22.48090829
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48090829 eV
|
|
|
|
energy without entropy = -22.48090829
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0051: real time 4.0103
|
|
HAMIL1: cpu time 7.1763: real time 7.1831
|
|
LRDIAG: cpu time 4.5904: real time 4.5924
|
|
LRDIIS: cpu time 14.7456: real time 14.7589
|
|
LRDIAG: cpu time 5.7458: real time 5.7461
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.2635: real time 36.2911
|
|
|
|
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 = -23.07069090
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07069090 eV
|
|
|
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energy without entropy = -23.07069090
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.4949: real time 5.4956
|
|
HAMIL1: cpu time 7.3581: real time 7.3694
|
|
LRDIAG: cpu time 4.5536: real time 4.5561
|
|
LRDIIS: cpu time 14.3630: real time 14.3787
|
|
LRDIAG: cpu time 3.1414: real time 3.1428
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.9112: real time 34.9428
|
|
|
|
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 = -23.07991397
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07991397 eV
|
|
|
|
energy without entropy = -23.07991397
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3118: real time 4.3176
|
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HAMIL1: cpu time 9.1745: real time 9.1782
|
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LRDIAG: cpu time 5.3189: real time 5.3190
|
|
LRDIIS: cpu time 15.2775: real time 15.2956
|
|
LRDIAG: cpu time 4.1539: real time 4.1535
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.2368: real time 38.2641
|
|
|
|
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 = -23.08031619
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08031619 eV
|
|
|
|
energy without entropy = -23.08031619
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5329: real time 4.5372
|
|
HAMIL1: cpu time 7.1525: real time 7.1601
|
|
LRDIAG: cpu time 3.5444: real time 3.5468
|
|
LRDIIS: cpu time 14.7096: real time 14.7278
|
|
LRDIAG: cpu time 3.3206: real time 3.3212
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.2603: real time 33.2932
|
|
|
|
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 = -23.08034445
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08034445 eV
|
|
|
|
energy without entropy = -23.08034445
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1152: real time 4.1202
|
|
HAMIL1: cpu time 6.7477: real time 6.7565
|
|
LRDIAG: cpu time 3.5777: real time 3.5782
|
|
LRDIIS: cpu time 17.2300: real time 17.2467
|
|
LRDIAG: cpu time 4.1235: real time 4.1244
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.7945: real time 35.8263
|
|
|
|
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 = -23.08034631
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08034631 eV
|
|
|
|
energy without entropy = -23.08034631
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4916: real time 4.4935
|
|
HAMIL1: cpu time 6.9054: real time 6.9111
|
|
LRDIAG: cpu time 3.6696: real time 3.6714
|
|
LRDIIS: cpu time 15.8057: real time 15.8262
|
|
LRDIAG: cpu time 4.1407: real time 4.1407
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.0132: real time 35.0433
|
|
|
|
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 = -23.08034703
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08034703 eV
|
|
|
|
energy without entropy = -23.08034703
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0365: real time 4.0405
|
|
HAMIL1: cpu time 6.9242: real time 6.9336
|
|
LRDIAG: cpu time 4.4044: real time 4.4060
|
|
LRDIIS: cpu time 16.8164: real time 16.8395
|
|
LRDIAG: cpu time 3.2848: real time 3.2866
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.4665: real time 35.5063
|
|
|
|
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 = -23.08034725
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08034725 eV
|
|
|
|
energy without entropy = -23.08034725
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0442: real time 4.0499
|
|
HAMIL1: cpu time 6.5387: real time 6.5490
|
|
LRDIAG: cpu time 3.5170: real time 3.5195
|
|
LRDIIS: cpu time 16.0497: real time 16.0757
|
|
LRDIAG: cpu time 3.4199: real time 3.4217
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.5698: real time 33.6163
|
|
|
|
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 = -23.08034774
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08034774 eV
|
|
|
|
energy without entropy = -23.08034774
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.160 -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) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0418: real time 5.0573
|
|
HAMIL1: cpu time 7.1524: real time 7.1628
|
|
LRDIAG: cpu time 3.5569: real time 3.5598
|
|
LRDIIS: cpu time 15.6663: real time 15.6920
|
|
LRDIAG: cpu time 5.0148: real time 5.0175
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.4325: real time 36.4897
|
|
|
|
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 = -22.47378086
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47378086 eV
|
|
|
|
energy without entropy = -22.47378086
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1738: real time 4.1806
|
|
HAMIL1: cpu time 8.1756: real time 8.1871
|
|
LRDIAG: cpu time 3.7942: real time 3.7995
|
|
LRDIIS: cpu time 14.3706: real time 14.3971
|
|
LRDIAG: cpu time 5.1184: real time 5.1246
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.6328: real time 35.6893
|
|
|
|
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 = -23.05706071
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05706071 eV
|
|
|
|
energy without entropy = -23.05706071
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0618: real time 4.0679
|
|
HAMIL1: cpu time 6.6026: real time 6.6143
|
|
LRDIAG: cpu time 4.0322: real time 4.0365
|
|
LRDIIS: cpu time 14.9639: real time 14.9910
|
|
LRDIAG: cpu time 3.5827: real time 3.5848
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.2434: real time 33.2947
|
|
|
|
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 = -23.06611954
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06611954 eV
|
|
|
|
energy without entropy = -23.06611954
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2522: real time 4.2574
|
|
HAMIL1: cpu time 6.9134: real time 6.9241
|
|
LRDIAG: cpu time 3.9036: real time 3.9082
|
|
LRDIIS: cpu time 15.6076: real time 15.6357
|
|
LRDIAG: cpu time 3.6903: real time 3.6951
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.3672: real time 34.4207
|
|
|
|
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 = -23.06651550
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06651550 eV
|
|
|
|
energy without entropy = -23.06651550
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7465: real time 4.7546
|
|
HAMIL1: cpu time 6.5663: real time 6.5799
|
|
LRDIAG: cpu time 4.0430: real time 4.0478
|
|
LRDIIS: cpu time 15.6172: real time 15.6400
|
|
LRDIAG: cpu time 3.4460: real time 3.4495
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.4192: real time 34.4723
|
|
|
|
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 = -23.06654441
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06654441 eV
|
|
|
|
energy without entropy = -23.06654441
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3260: real time 4.3338
|
|
HAMIL1: cpu time 6.9072: real time 6.9215
|
|
LRDIAG: cpu time 3.7471: real time 3.7516
|
|
LRDIIS: cpu time 15.7538: real time 15.7837
|
|
LRDIAG: cpu time 3.6420: real time 3.6454
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.3764: real time 34.4362
|
|
|
|
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 = -23.06654627
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06654627 eV
|
|
|
|
energy without entropy = -23.06654627
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2489: real time 4.2553
|
|
HAMIL1: cpu time 6.4160: real time 6.4262
|
|
LRDIAG: cpu time 4.0319: real time 4.0363
|
|
LRDIIS: cpu time 16.7140: real time 16.7410
|
|
LRDIAG: cpu time 3.5003: real time 3.5038
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.9112: real time 34.9627
|
|
|
|
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 = -23.06654651
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06654651 eV
|
|
|
|
energy without entropy = -23.06654651
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3390: real time 5.3459
|
|
HAMIL1: cpu time 7.0826: real time 7.0988
|
|
LRDIAG: cpu time 4.1385: real time 4.1425
|
|
LRDIIS: cpu time 16.8217: real time 16.8582
|
|
LRDIAG: cpu time 3.7058: real time 3.7102
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.0879: real time 37.1558
|
|
|
|
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 = -23.06654709
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06654709 eV
|
|
|
|
energy without entropy = -23.06654709
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6369: real time 4.6421
|
|
HAMIL1: cpu time 7.0996: real time 7.1101
|
|
LRDIAG: cpu time 4.3655: real time 4.3680
|
|
LRDIIS: cpu time 15.8615: real time 15.8913
|
|
LRDIAG: cpu time 3.4449: real time 3.4502
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.4087: real time 35.4620
|
|
|
|
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 = -23.06654749
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06654749 eV
|
|
|
|
energy without entropy = -23.06654749
|
|
|
|
|
|
------------------------ 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 4.0438: real time 4.0517
|
|
HAMIL1: cpu time 7.0679: real time 7.0821
|
|
LRDIAG: cpu time 3.9032: real time 3.9085
|
|
LRDIIS: cpu time 16.4503: real time 16.4841
|
|
LRDIAG: cpu time 4.9469: real time 4.9542
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.4124: real time 36.4808
|
|
|
|
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 = -23.42998682
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42998682 eV
|
|
|
|
energy without entropy = -23.42998682
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8171: real time 4.8237
|
|
HAMIL1: cpu time 7.3529: real time 7.3654
|
|
LRDIAG: cpu time 4.3071: real time 4.3119
|
|
LRDIIS: cpu time 14.5760: real time 14.6075
|
|
LRDIAG: cpu time 4.9721: real time 4.9779
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0253: real time 36.0865
|
|
|
|
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 = -24.14823307
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14823307 eV
|
|
|
|
energy without entropy = -24.14823307
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5209: real time 4.5306
|
|
HAMIL1: cpu time 7.2121: real time 7.2284
|
|
LRDIAG: cpu time 4.0011: real time 4.0061
|
|
LRDIIS: cpu time 14.7667: real time 14.7908
|
|
LRDIAG: cpu time 3.3697: real time 3.3734
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.8706: real time 33.9295
|
|
|
|
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 = -24.15917406
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15917406 eV
|
|
|
|
energy without entropy = -24.15917406
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0250: real time 4.0305
|
|
HAMIL1: cpu time 5.9205: real time 5.9300
|
|
LRDIAG: cpu time 3.9940: real time 3.9979
|
|
LRDIIS: cpu time 15.3577: real time 15.3881
|
|
LRDIAG: cpu time 3.5813: real time 3.5867
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.8788: real time 32.9336
|
|
|
|
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 = -24.15958492
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15958492 eV
|
|
|
|
energy without entropy = -24.15958492
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4964: real time 4.5030
|
|
HAMIL1: cpu time 6.8297: real time 6.8442
|
|
LRDIAG: cpu time 2.8326: real time 2.8355
|
|
LRDIIS: cpu time 15.5025: real time 15.5306
|
|
LRDIAG: cpu time 3.5736: real time 3.5764
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.2350: real time 33.2900
|
|
|
|
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 = -24.15961362
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15961362 eV
|
|
|
|
energy without entropy = -24.15961362
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7112: real time 4.7154
|
|
HAMIL1: cpu time 8.1921: real time 8.2064
|
|
LRDIAG: cpu time 4.7360: real time 4.7405
|
|
LRDIIS: cpu time 16.2232: real time 16.2507
|
|
LRDIAG: cpu time 3.6752: real time 3.6784
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.5381: real time 37.5916
|
|
|
|
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 = -24.15961513
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15961513 eV
|
|
|
|
energy without entropy = -24.15961513
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0547: real time 4.0608
|
|
HAMIL1: cpu time 7.3778: real time 7.3909
|
|
LRDIAG: cpu time 4.1318: real time 4.1381
|
|
LRDIIS: cpu time 16.2403: real time 16.2713
|
|
LRDIAG: cpu time 3.6474: real time 3.6508
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.4522: real time 35.5121
|
|
|
|
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 = -24.15961585
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15961585 eV
|
|
|
|
energy without entropy = -24.15961585
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5114: real time 4.5190
|
|
HAMIL1: cpu time 6.3593: real time 6.3719
|
|
LRDIAG: cpu time 3.9485: real time 3.9535
|
|
LRDIIS: cpu time 16.2688: real time 16.3074
|
|
LRDIAG: cpu time 3.0005: real time 3.0040
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.0891: real time 34.1563
|
|
|
|
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 = -24.15961697
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15961697 eV
|
|
|
|
energy without entropy = -24.15961697
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.318
|
|
dielectric tensor component 3 : -0.000 -0.000 7.545
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.252774 -0.000048 -0.000006
|
|
-0.000050 7.249049 -0.000010
|
|
-0.000005 0.000002 7.545031
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2587: real time 4.2692
|
|
HAMIL1: cpu time 6.8827: real time 6.8963
|
|
LRDIAG: cpu time 4.4544: real time 4.4571
|
|
LRDIIS: cpu time 16.8644: real time 16.8960
|
|
LRDIAG: cpu time 6.1228: real time 6.1285
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.5834: real time 38.6472
|
|
|
|
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 = -22.48090829
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48090829 eV
|
|
|
|
energy without entropy = -22.48090829
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4838: real time 4.4896
|
|
HAMIL1: cpu time 7.1139: real time 7.1271
|
|
LRDIAG: cpu time 2.8412: real time 2.8433
|
|
LRDIIS: cpu time 15.0012: real time 15.0295
|
|
LRDIAG: cpu time 5.2495: real time 5.2579
|
|
MIXING: cpu time 0.0621: real time 0.0622
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.7888: real time 37.8501
|
|
|
|
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 = -23.07069090
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07069090 eV
|
|
|
|
energy without entropy = -23.07069090
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4784: real time 4.4870
|
|
HAMIL1: cpu time 6.9452: real time 6.9595
|
|
LRDIAG: cpu time 3.9243: real time 3.9298
|
|
LRDIIS: cpu time 14.8967: real time 14.9277
|
|
LRDIAG: cpu time 3.5694: real time 3.5742
|
|
MIXING: cpu time 0.0431: real time 0.0431
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.9838: real time 37.0516
|
|
|
|
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 = -0.43836789
|
|
-V(xc)+E(xc) XCENC = 0.25236237
|
|
PAW double counting = 1.95131308 -1.94915422
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23683706
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.42068372 eV
|
|
|
|
energy without entropy = -22.42068372
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.6536: real time 3.6591
|
|
HAMIL1: cpu time 6.7842: real time 6.7996
|
|
LRDIAG: cpu time 3.7133: real time 3.7189
|
|
LRDIIS: cpu time 14.8121: real time 14.8446
|
|
LRDIAG: cpu time 3.2777: real time 3.2819
|
|
MIXING: cpu time 0.0671: real time 0.0671
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.4171: real time 35.4851
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64079E-01 rms(broyden)= 0.64076E-01
|
|
rms(prec ) = 0.72801E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2198
|
|
2.0635 2.3760
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33042559
|
|
-V(xc)+E(xc) XCENC = 1.41725820
|
|
PAW double counting = 10.44126790 -10.42794660
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.42971178
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.32955786 eV
|
|
|
|
energy without entropy = -22.32955786
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.2941: real time 5.3032
|
|
HAMIL1: cpu time 7.0957: real time 7.1104
|
|
LRDIAG: cpu time 4.0630: real time 4.0691
|
|
LRDIIS: cpu time 15.5290: real time 15.5609
|
|
LRDIAG: cpu time 3.4104: real time 3.4145
|
|
MIXING: cpu time 0.0649: real time 0.0650
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.4526: real time 38.5228
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76436E-02 rms(broyden)= 0.76426E-02
|
|
rms(prec ) = 0.83528E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0217
|
|
1.5009 2.4728 2.0915
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40554496
|
|
-V(xc)+E(xc) XCENC = 1.54803394
|
|
PAW double counting = 10.34678975 -10.33131070
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52346694
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36549891 eV
|
|
|
|
energy without entropy = -22.36549891
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2497: real time 4.2584
|
|
HAMIL1: cpu time 7.0271: real time 7.0422
|
|
LRDIAG: cpu time 3.6290: real time 3.6345
|
|
LRDIIS: cpu time 16.0819: real time 16.1132
|
|
LRDIAG: cpu time 3.5822: real time 3.5866
|
|
MIXING: cpu time 0.0663: real time 0.0663
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.7808: real time 37.8496
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37139E-02 rms(broyden)= 0.37136E-02
|
|
rms(prec ) = 0.39855E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1199
|
|
1.0579 3.0513 1.8665 2.5038
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41868763
|
|
-V(xc)+E(xc) XCENC = 1.56204159
|
|
PAW double counting = 10.14506569 -10.12962629
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52938088
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37058752 eV
|
|
|
|
energy without entropy = -22.37058752
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4006: real time 4.4066
|
|
HAMIL1: cpu time 7.0817: real time 7.0933
|
|
LRDIAG: cpu time 3.5514: real time 3.5543
|
|
LRDIIS: cpu time 14.3576: real time 14.3913
|
|
LRDIAG: cpu time 3.2508: real time 3.2558
|
|
MIXING: cpu time 0.0619: real time 0.0620
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.4885: real time 35.5522
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.77175E-03 rms(broyden)= 0.77163E-03
|
|
rms(prec ) = 0.90750E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8671
|
|
2.8463 2.4398 1.9717 1.1576 0.9199
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42192900
|
|
-V(xc)+E(xc) XCENC = 1.56842815
|
|
PAW double counting = 9.94297714 -9.92763130
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53587574
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37403075 eV
|
|
|
|
energy without entropy = -22.37403075
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1651: real time 4.1745
|
|
HAMIL1: cpu time 7.0536: real time 7.0721
|
|
LRDIAG: cpu time 3.9423: real time 3.9473
|
|
LRDIIS: cpu time 15.7525: real time 15.7732
|
|
LRDIAG: cpu time 4.5013: real time 4.5018
|
|
MIXING: cpu time 0.0964: real time 0.0966
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.5248: real time 38.5805
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20095E-03 rms(broyden)= 0.20091E-03
|
|
rms(prec ) = 0.23490E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8890
|
|
2.9057 2.4547 2.0109 2.0109 0.9759 0.9759
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42457692
|
|
-V(xc)+E(xc) XCENC = 1.56911547
|
|
PAW double counting = 9.96859366 -9.95323934
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53375976
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37386687 eV
|
|
|
|
energy without entropy = -22.37386687
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.6038: real time 5.6065
|
|
HAMIL1: cpu time 7.6746: real time 7.6884
|
|
LRDIAG: cpu time 5.4189: real time 5.4262
|
|
LRDIIS: cpu time 16.0724: real time 16.0893
|
|
LRDIAG: cpu time 3.4392: real time 3.4402
|
|
MIXING: cpu time 0.1053: real time 0.1053
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.4508: real time 41.4927
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41746E-04 rms(broyden)= 0.41734E-04
|
|
rms(prec ) = 0.47218E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8245
|
|
2.8868 2.5053 2.3216 1.9123 1.1984 1.0172 0.9297
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415831
|
|
-V(xc)+E(xc) XCENC = 1.56908159
|
|
PAW double counting = 9.97089819 -9.95553383
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53421435
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37392672 eV
|
|
|
|
energy without entropy = -22.37392672
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3596: real time 4.3646
|
|
HAMIL1: cpu time 6.3646: real time 6.3706
|
|
LRDIAG: cpu time 3.5101: real time 3.5124
|
|
LRDIIS: cpu time 16.6643: real time 16.6899
|
|
LRDIAG: cpu time 3.7126: real time 3.7146
|
|
MIXING: cpu time 0.0436: real time 0.0436
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.9518: real time 37.9944
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19641E-04 rms(broyden)= 0.19639E-04
|
|
rms(prec ) = 0.21273E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8788
|
|
2.9380 2.7150 2.4543 2.1459 1.8654 1.0035 0.9541 0.9541
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42416306
|
|
-V(xc)+E(xc) XCENC = 1.56906045
|
|
PAW double counting = 9.97089791 -9.95553428
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53419241
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37393138 eV
|
|
|
|
energy without entropy = -22.37393138
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1048: real time 4.1095
|
|
HAMIL1: cpu time 6.9003: real time 6.9113
|
|
LRDIAG: cpu time 4.5903: real time 4.5929
|
|
LRDIIS: cpu time 17.3703: real time 17.3963
|
|
LRDIAG: cpu time 3.2279: real time 3.2298
|
|
MIXING: cpu time 0.0667: real time 0.0667
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.0175: real time 39.0655
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.66032E-05 rms(broyden)= 0.66027E-05
|
|
rms(prec ) = 0.79844E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7866
|
|
2.9244 2.7473 2.4483 2.1484 1.9107 1.0435 1.0435 0.9480 0.8649
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42414477
|
|
-V(xc)+E(xc) XCENC = 1.56906577
|
|
PAW double counting = 9.97196572 -9.95660085
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53421997
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37393411 eV
|
|
|
|
energy without entropy = -22.37393411
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0643: real time 4.0697
|
|
HAMIL1: cpu time 6.9997: real time 7.0112
|
|
LRDIAG: cpu time 4.1694: real time 4.1723
|
|
LRDIIS: cpu time 19.1808: real time 19.2000
|
|
LRDIAG: cpu time 4.1568: real time 4.1597
|
|
MIXING: cpu time 0.0518: real time 0.0518
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.1649: real time 43.2111
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14284E-05 rms(broyden)= 0.14281E-05
|
|
rms(prec ) = 0.16104E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7273
|
|
2.9333 2.7312 2.4463 2.1557 1.8983 1.2789 1.0892 0.9244 0.9244 0.8913
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415330
|
|
-V(xc)+E(xc) XCENC = 1.56906607
|
|
PAW double counting = 9.97191355 -9.95654892
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53421142
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37393402 eV
|
|
|
|
energy without entropy = -22.37393402
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0234: real time 5.0297
|
|
HAMIL1: cpu time 6.6709: real time 6.6823
|
|
LRDIAG: cpu time 3.6193: real time 3.6230
|
|
LRDIIS: cpu time 18.2005: real time 18.2311
|
|
LRDIAG: cpu time 3.7928: real time 3.7964
|
|
MIXING: cpu time 0.0745: real time 0.0747
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.8018: real time 40.8616
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10150E-05 rms(broyden)= 0.10149E-05
|
|
rms(prec ) = 0.11802E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6935
|
|
2.9524 2.7357 2.4490 2.1992 1.8367 1.8367 1.0696 0.9655 0.9655 0.9229
|
|
0.6956
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415473
|
|
-V(xc)+E(xc) XCENC = 1.56906664
|
|
PAW double counting = 9.97190764 -9.95654305
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53421059
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37393408 eV
|
|
|
|
energy without entropy = -22.37393408
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0565: real time 5.0656
|
|
HAMIL1: cpu time 6.2988: real time 6.3086
|
|
LRDIAG: cpu time 3.6373: real time 3.6418
|
|
LRDIIS: cpu time 19.0145: real time 19.0467
|
|
LRDIAG: cpu time 3.2871: real time 3.2894
|
|
MIXING: cpu time 0.0528: real time 0.0529
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.4463: real time 39.5057
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46075E-06 rms(broyden)= 0.46068E-06
|
|
rms(prec ) = 0.50414E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6355
|
|
2.9500 2.7542 2.4366 2.2636 1.9212 1.9212 1.0674 0.9831 0.9831 0.9301
|
|
0.8210 0.5942
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415598
|
|
-V(xc)+E(xc) XCENC = 1.56906693
|
|
PAW double counting = 9.97190968 -9.95654509
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53420964
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37393410 eV
|
|
|
|
energy without entropy = -22.37393410
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.350 -0.000 -0.000
|
|
dielectric tensor component 1 : 7.008 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0165: real time 0.0165
|
|
FORNL : cpu time 5.8394: real time 5.8394
|
|
STRESS: cpu time 14.2619: real time 14.2819
|
|
FORCOR: cpu time 0.0462: real time 0.0462
|
|
OFIELD: cpu time 0.0053: real time 0.0053
|
|
FORLOC: cpu time 0.0183: real time 0.0183
|
|
FORNL : cpu time 5.8431: real time 5.8445
|
|
STRESS: cpu time 14.3852: real time 14.4012
|
|
FORCOR: cpu time 0.0443: real time 0.0444
|
|
OFIELD: cpu time 0.0051: real time 0.0051
|
|
FORNLD: cpu time 835.3059: real time 836.4038
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00149 0.38299 48.57781 ( -0.00002 0.00921 1.91301)
|
|
0.38300 0.00125 -0.00047 ( 0.00921 -0.00002 0.00000)
|
|
48.57772 -0.00051 0.00023 ( 1.91301 0.00000 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00002 0.00459 0.58262
|
|
0.00459 0.00002 -0.00001
|
|
0.58262 -0.00001 0.00000
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.50649 2.66845 0.00005 0.00004 ( 0.21270 4.00000)
|
|
1.54402 4.45721 7.60140 2.67137 -0.00001 0.00005 ( 0.21299 4.00000)
|
|
0.00000 0.00000 10.09856 2.68660 -0.00003 -0.00001 ( 0.21288 4.00000)
|
|
0.00000 0.00000 5.06307 2.66862 -0.00002 -0.00003 ( 0.21266 4.00000)
|
|
0.00000 3.56577 2.50649 2.66842 0.00003 -0.00003 ( 0.21270 4.00000)
|
|
0.00000 1.78289 7.60140 2.67132 0.00009 -0.00005 ( 0.21299 4.00000)
|
|
1.54402 2.67433 10.09856 2.68660 0.00006 -0.00003 ( 0.21288 4.00000)
|
|
1.54402 2.67433 5.06307 2.66861 0.00001 -0.00002 ( 0.21266 4.00000)
|
|
1.54402 6.24010 2.50649 2.66837 0.00003 -0.00003 ( 0.21270 4.00000)
|
|
1.54402 9.80586 7.60140 2.67134 -0.00004 0.00004 ( 0.21299 4.00000)
|
|
0.00000 5.34865 10.09856 2.68660 0.00001 -0.00000 ( 0.21288 4.00000)
|
|
0.00000 5.34865 5.06307 2.66859 -0.00001 0.00000 ( 0.21266 4.00000)
|
|
0.00000 8.91442 2.50649 2.66840 -0.00003 -0.00001 ( 0.21270 4.00000)
|
|
0.00000 7.13154 7.60140 2.67133 -0.00004 0.00000 ( 0.21299 4.00000)
|
|
1.54402 8.02298 10.09856 2.68658 -0.00000 -0.00001 ( 0.21288 4.00000)
|
|
1.54402 8.02298 5.06307 2.66855 -0.00001 0.00003 ( 0.21266 4.00000)
|
|
4.63208 0.89144 2.50649 2.66845 0.00003 -0.00001 ( 0.21270 4.00000)
|
|
4.63208 4.45721 7.60140 2.67136 -0.00002 0.00000 ( 0.21299 4.00000)
|
|
3.08805 0.00000 10.09856 2.68662 -0.00001 0.00001 ( 0.21288 4.00000)
|
|
3.08805 0.00000 5.06307 2.66859 0.00001 -0.00003 ( 0.21266 4.00000)
|
|
3.08805 3.56577 2.50649 2.66846 0.00004 0.00002 ( 0.21270 4.00000)
|
|
3.08805 1.78289 7.60140 2.67137 -0.00003 0.00003 ( 0.21299 4.00000)
|
|
4.63208 2.67433 10.09856 2.68661 0.00002 0.00001 ( 0.21288 4.00000)
|
|
4.63208 2.67433 5.06307 2.66856 -0.00000 0.00001 ( 0.21266 4.00000)
|
|
4.63208 6.24010 2.50649 2.66851 0.00002 -0.00000 ( 0.21270 4.00000)
|
|
4.63208 9.80586 7.60140 2.67134 0.00004 -0.00007 ( 0.21299 4.00000)
|
|
3.08805 5.34865 10.09856 2.68660 0.00002 0.00002 ( 0.21288 4.00000)
|
|
3.08805 5.34865 5.06307 2.66858 -0.00003 0.00002 ( 0.21266 4.00000)
|
|
3.08805 8.91442 2.50649 2.66846 0.00004 -0.00001 ( 0.21270 4.00000)
|
|
3.08805 7.13154 7.60140 2.67132 -0.00003 0.00003 ( 0.21299 4.00000)
|
|
4.63208 8.02298 10.09856 2.68660 -0.00003 -0.00005 ( 0.21288 4.00000)
|
|
4.63208 8.02298 5.06307 2.66858 -0.00002 0.00003 ( 0.21266 4.00000)
|
|
7.72012 0.89144 2.50649 2.66843 0.00008 0.00001 ( 0.21270 4.00000)
|
|
7.72012 4.45721 7.60140 2.67133 0.00000 -0.00000 ( 0.21299 4.00000)
|
|
6.17610 0.00000 10.09856 2.68664 -0.00003 -0.00002 ( 0.21288 4.00000)
|
|
6.17610 0.00000 5.06307 2.66863 0.00005 -0.00002 ( 0.21266 4.00000)
|
|
6.17610 3.56577 2.50649 2.66847 -0.00001 -0.00003 ( 0.21270 4.00000)
|
|
6.17610 1.78289 7.60140 2.67137 0.00004 -0.00006 ( 0.21299 4.00000)
|
|
7.72012 2.67433 10.09856 2.68664 0.00002 0.00002 ( 0.21288 4.00000)
|
|
7.72012 2.67433 5.06307 2.66861 -0.00003 0.00004 ( 0.21266 4.00000)
|
|
7.72012 6.24010 2.50649 2.66848 0.00003 0.00004 ( 0.21270 4.00000)
|
|
7.72012 9.80586 7.60140 2.67133 0.00000 0.00003 ( 0.21299 4.00000)
|
|
6.17610 5.34865 10.09856 2.68664 -0.00004 0.00001 ( 0.21288 4.00000)
|
|
6.17610 5.34865 5.06307 2.66861 0.00000 0.00001 ( 0.21266 4.00000)
|
|
6.17610 8.91442 2.50649 2.66845 0.00001 -0.00003 ( 0.21270 4.00000)
|
|
6.17610 7.13154 7.60140 2.67137 -0.00002 -0.00002 ( 0.21299 4.00000)
|
|
7.72012 8.02298 10.09856 2.68658 0.00005 0.00001 ( 0.21288 4.00000)
|
|
7.72012 8.02298 5.06307 2.66864 -0.00005 -0.00001 ( 0.21266 4.00000)
|
|
10.80818 0.89144 2.50649 2.66842 0.00000 -0.00002 ( 0.21270 4.00000)
|
|
10.80818 4.45721 7.60140 2.67131 0.00002 0.00001 ( 0.21299 4.00000)
|
|
9.26415 0.00000 10.09856 2.68659 0.00001 -0.00000 ( 0.21288 4.00000)
|
|
9.26415 0.00000 5.06307 2.66858 0.00001 0.00006 ( 0.21266 4.00000)
|
|
9.26415 3.56577 2.50649 2.66846 0.00001 0.00002 ( 0.21270 4.00000)
|
|
9.26415 1.78289 7.60140 2.67133 -0.00000 -0.00000 ( 0.21299 4.00000)
|
|
10.80818 2.67433 10.09856 2.68652 -0.00004 -0.00002 ( 0.21288 4.00000)
|
|
10.80818 2.67433 5.06307 2.66862 -0.00003 0.00002 ( 0.21266 4.00000)
|
|
10.80818 6.24010 2.50649 2.66844 -0.00000 -0.00002 ( 0.21270 4.00000)
|
|
10.80818 9.80586 7.60140 2.67130 -0.00005 -0.00001 ( 0.21299 4.00000)
|
|
9.26415 5.34865 10.09856 2.68656 -0.00003 0.00001 ( 0.21288 4.00000)
|
|
9.26415 5.34865 5.06307 2.66860 0.00004 -0.00002 ( 0.21266 4.00000)
|
|
9.26415 8.91442 2.50649 2.66847 -0.00001 -0.00000 ( 0.21270 4.00000)
|
|
9.26415 7.13154 7.60140 2.67136 0.00001 0.00000 ( 0.21299 4.00000)
|
|
10.80818 8.02298 10.09856 2.68658 -0.00003 0.00000 ( 0.21288 4.00000)
|
|
10.80818 8.02298 5.06307 2.66859 -0.00001 0.00002 ( 0.21266 4.00000)
|
|
1.54402 0.89144 4.42256 -2.68246 -0.00007 -0.00008 ( -0.08877 4.00000)
|
|
1.54402 4.45720 9.48732 -2.70691 0.00000 0.00003 ( -0.09070 4.00000)
|
|
0.00000 0.00000 1.87518 -2.64698 0.00009 -0.00003 ( -0.08988 4.00000)
|
|
0.00000 0.00000 6.96677 -2.65291 0.00006 -0.00005 ( -0.08927 4.00000)
|
|
0.00000 3.56576 4.42256 -2.68248 -0.00000 0.00006 ( -0.08877 4.00000)
|
|
0.00000 1.78288 9.48732 -2.70690 0.00009 -0.00007 ( -0.09070 4.00000)
|
|
1.54402 2.67433 1.87518 -2.64686 0.00001 0.00006 ( -0.08988 4.00000)
|
|
1.54402 2.67433 6.96677 -2.65304 -0.00002 -0.00003 ( -0.08927 4.00000)
|
|
1.54402 6.24009 4.42256 -2.68245 0.00010 0.00002 ( -0.08877 4.00000)
|
|
1.54402 9.80585 9.48732 -2.70694 -0.00005 0.00003 ( -0.09070 4.00000)
|
|
0.00000 5.34865 1.87518 -2.64695 -0.00007 0.00004 ( -0.08988 4.00000)
|
|
0.00000 5.34865 6.96677 -2.65294 0.00005 0.00006 ( -0.08927 4.00000)
|
|
0.00000 8.91441 4.42256 -2.68247 0.00002 0.00000 ( -0.08877 4.00000)
|
|
0.00000 7.13153 9.48732 -2.70683 0.00007 0.00003 ( -0.09070 4.00000)
|
|
1.54402 8.02298 1.87518 -2.64699 0.00001 -0.00008 ( -0.08988 4.00000)
|
|
1.54402 8.02298 6.96677 -2.65296 0.00001 0.00002 ( -0.08927 4.00000)
|
|
4.63208 0.89144 4.42256 -2.68245 0.00011 0.00008 ( -0.08877 4.00000)
|
|
4.63208 4.45720 9.48732 -2.70696 0.00004 0.00003 ( -0.09070 4.00000)
|
|
3.08805 0.00000 1.87518 -2.64685 -0.00004 0.00002 ( -0.08988 4.00000)
|
|
3.08805 0.00000 6.96677 -2.65288 0.00005 -0.00000 ( -0.08927 4.00000)
|
|
3.08805 3.56576 4.42256 -2.68259 -0.00005 0.00003 ( -0.08877 4.00000)
|
|
3.08805 1.78288 9.48732 -2.70690 -0.00006 0.00008 ( -0.09070 4.00000)
|
|
4.63208 2.67433 1.87518 -2.64695 0.00006 0.00007 ( -0.08988 4.00000)
|
|
4.63208 2.67433 6.96677 -2.65303 0.00003 0.00007 ( -0.08927 4.00000)
|
|
4.63208 6.24009 4.42256 -2.68246 0.00004 -0.00004 ( -0.08877 4.00000)
|
|
4.63208 9.80585 9.48732 -2.70692 0.00010 -0.00007 ( -0.09070 4.00000)
|
|
3.08805 5.34865 1.87518 -2.64690 0.00001 -0.00009 ( -0.08988 4.00000)
|
|
3.08805 5.34865 6.96677 -2.65297 0.00010 -0.00003 ( -0.08927 4.00000)
|
|
3.08805 8.91441 4.42256 -2.68247 0.00009 0.00005 ( -0.08877 4.00000)
|
|
3.08805 7.13153 9.48732 -2.70689 -0.00006 0.00003 ( -0.09070 4.00000)
|
|
4.63208 8.02298 1.87518 -2.64688 0.00008 0.00003 ( -0.08988 4.00000)
|
|
4.63208 8.02298 6.96677 -2.65305 0.00011 -0.00004 ( -0.08927 4.00000)
|
|
7.72012 0.89144 4.42256 -2.68249 0.00010 -0.00015 ( -0.08877 4.00000)
|
|
7.72012 4.45720 9.48732 -2.70688 0.00008 0.00005 ( -0.09070 4.00000)
|
|
6.17610 0.00000 1.87518 -2.64692 0.00020 -0.00001 ( -0.08988 4.00000)
|
|
6.17610 0.00000 6.96677 -2.65293 0.00007 -0.00004 ( -0.08927 4.00000)
|
|
6.17610 3.56576 4.42256 -2.68256 0.00011 0.00001 ( -0.08877 4.00000)
|
|
6.17610 1.78288 9.48732 -2.70691 0.00010 -0.00003 ( -0.09070 4.00000)
|
|
7.72012 2.67433 1.87518 -2.64686 0.00011 0.00003 ( -0.08988 4.00000)
|
|
7.72012 2.67433 6.96677 -2.65298 0.00001 -0.00004 ( -0.08927 4.00000)
|
|
7.72012 6.24009 4.42256 -2.68239 0.00011 -0.00009 ( -0.08877 4.00000)
|
|
7.72012 9.80585 9.48732 -2.70693 0.00005 0.00003 ( -0.09070 4.00000)
|
|
6.17610 5.34865 1.87518 -2.64692 0.00002 0.00002 ( -0.08988 4.00000)
|
|
6.17610 5.34865 6.96677 -2.65296 -0.00002 0.00002 ( -0.08927 4.00000)
|
|
6.17610 8.91441 4.42256 -2.68244 0.00004 0.00001 ( -0.08877 4.00000)
|
|
6.17610 7.13153 9.48732 -2.70687 0.00016 0.00001 ( -0.09070 4.00000)
|
|
7.72012 8.02298 1.87518 -2.64694 0.00009 -0.00001 ( -0.08988 4.00000)
|
|
7.72012 8.02298 6.96677 -2.65292 0.00005 0.00004 ( -0.08927 4.00000)
|
|
10.80818 0.89144 4.42256 -2.68241 0.00009 0.00010 ( -0.08877 4.00000)
|
|
10.80818 4.45720 9.48732 -2.70690 0.00012 0.00001 ( -0.09070 4.00000)
|
|
9.26415 0.00000 1.87518 -2.64684 -0.00007 -0.00005 ( -0.08988 4.00000)
|
|
9.26415 0.00000 6.96677 -2.65305 0.00006 0.00003 ( -0.08927 4.00000)
|
|
9.26415 3.56576 4.42256 -2.68248 0.00000 -0.00003 ( -0.08877 4.00000)
|
|
9.26415 1.78288 9.48732 -2.70684 0.00001 0.00010 ( -0.09070 4.00000)
|
|
10.80818 2.67433 1.87518 -2.64711 0.00010 -0.00001 ( -0.08988 4.00000)
|
|
10.80818 2.67433 6.96677 -2.65296 -0.00008 0.00008 ( -0.08927 4.00000)
|
|
10.80818 6.24009 4.42256 -2.68250 -0.00005 0.00003 ( -0.08877 4.00000)
|
|
10.80818 9.80585 9.48732 -2.70692 -0.00002 0.00000 ( -0.09070 4.00000)
|
|
9.26415 5.34865 1.87518 -2.64692 0.00018 0.00005 ( -0.08988 4.00000)
|
|
9.26415 5.34865 6.96677 -2.65294 -0.00000 0.00000 ( -0.08927 4.00000)
|
|
9.26415 8.91441 4.42256 -2.68245 0.00005 -0.00009 ( -0.08877 4.00000)
|
|
9.26415 7.13153 9.48732 -2.70685 0.00007 0.00003 ( -0.09070 4.00000)
|
|
10.80818 8.02298 1.87518 -2.64691 0.00003 0.00005 ( -0.08988 4.00000)
|
|
10.80818 8.02298 6.96677 -2.65301 0.00003 -0.00008 ( -0.08927 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.09153 0.00285 0.00024
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2779: real time 4.2831
|
|
HAMIL1: cpu time 8.9743: real time 9.0101
|
|
LRDIAG: cpu time 4.4368: real time 4.4452
|
|
LRDIIS: cpu time 16.2810: real time 16.3129
|
|
LRDIAG: cpu time 3.8693: real time 3.8735
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.8394: real time 37.9251
|
|
|
|
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 = -22.47378086
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47378086 eV
|
|
|
|
energy without entropy = -22.47378086
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0664: real time 4.0740
|
|
HAMIL1: cpu time 7.0002: real time 7.0149
|
|
LRDIAG: cpu time 4.1193: real time 4.1255
|
|
LRDIIS: cpu time 15.3593: real time 15.3955
|
|
LRDIAG: cpu time 4.9347: real time 4.9388
|
|
MIXING: cpu time 0.0446: real time 0.0448
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.1547: real time 39.2276
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69584E+00 rms(broyden)= 0.69554E+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 = -23.05706071
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05706071 eV
|
|
|
|
energy without entropy = -23.05706071
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9282: real time 4.9339
|
|
HAMIL1: cpu time 7.7667: real time 7.7828
|
|
LRDIAG: cpu time 4.2151: real time 4.2215
|
|
LRDIIS: cpu time 15.1742: real time 15.2111
|
|
LRDIAG: cpu time 3.4902: real time 3.4962
|
|
MIXING: cpu time 0.0661: real time 0.0662
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.8087: real time 38.8858
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41077E+00 rms(broyden)= 0.41075E+00
|
|
rms(prec ) = 0.47797E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3587
|
|
2.3587
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43834727
|
|
-V(xc)+E(xc) XCENC = 0.25261517
|
|
PAW double counting = 1.95123176 -1.94907228
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.22295931
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40653193 eV
|
|
|
|
energy without entropy = -22.40653193
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5794: real time 4.5882
|
|
HAMIL1: cpu time 7.5057: real time 7.5250
|
|
LRDIAG: cpu time 4.4253: real time 4.4328
|
|
LRDIIS: cpu time 15.7790: real time 15.8203
|
|
LRDIAG: cpu time 4.0246: real time 4.0311
|
|
MIXING: cpu time 0.0672: real time 0.0672
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.9569: real time 40.0465
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64022E-01 rms(broyden)= 0.64016E-01
|
|
rms(prec ) = 0.72722E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2188
|
|
2.0568 2.3807
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32928638
|
|
-V(xc)+E(xc) XCENC = 1.41664412
|
|
PAW double counting = 10.44471001 -10.43138471
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.41665542
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.31597238 eV
|
|
|
|
energy without entropy = -22.31597238
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6346: real time 4.6433
|
|
HAMIL1: cpu time 7.3764: real time 7.3936
|
|
LRDIAG: cpu time 3.8911: real time 3.8973
|
|
LRDIIS: cpu time 15.3422: real time 15.3800
|
|
LRDIAG: cpu time 3.8895: real time 3.8941
|
|
MIXING: cpu time 0.0732: real time 0.0734
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.8553: real time 38.9345
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76768E-02 rms(broyden)= 0.76749E-02
|
|
rms(prec ) = 0.83818E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0145
|
|
1.4780 2.4663 2.0993
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40583563
|
|
-V(xc)+E(xc) XCENC = 1.54807655
|
|
PAW double counting = 10.35145821 -10.33597328
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.50948264
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35175680 eV
|
|
|
|
energy without entropy = -22.35175680
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8974: real time 4.9043
|
|
HAMIL1: cpu time 6.4582: real time 6.4700
|
|
LRDIAG: cpu time 4.4234: real time 4.4280
|
|
LRDIIS: cpu time 16.1679: real time 16.2024
|
|
LRDIAG: cpu time 3.8151: real time 3.8203
|
|
MIXING: cpu time 0.0562: real time 0.0562
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.0732: real time 39.1417
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37217E-02 rms(broyden)= 0.37211E-02
|
|
rms(prec ) = 0.39993E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1057
|
|
1.0501 3.0017 1.8639 2.5070
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41793717
|
|
-V(xc)+E(xc) XCENC = 1.56153282
|
|
PAW double counting = 10.14508961 -10.12965081
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51582409
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35678965 eV
|
|
|
|
energy without entropy = -22.35678965
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9910: real time 3.9974
|
|
HAMIL1: cpu time 7.0573: real time 7.0722
|
|
LRDIAG: cpu time 4.1601: real time 4.1656
|
|
LRDIIS: cpu time 16.1061: real time 16.1450
|
|
LRDIAG: cpu time 3.0848: real time 3.0886
|
|
MIXING: cpu time 0.0768: real time 0.0770
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.0946: real time 38.1703
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.74099E-03 rms(broyden)= 0.74075E-03
|
|
rms(prec ) = 0.87956E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8677
|
|
2.8235 2.4317 1.9788 0.9419 1.1627
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42143419
|
|
-V(xc)+E(xc) XCENC = 1.56799685
|
|
PAW double counting = 9.94392091 -9.92857838
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52212164
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36021646 eV
|
|
|
|
energy without entropy = -22.36021646
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9306: real time 4.9389
|
|
HAMIL1: cpu time 7.7609: real time 7.7795
|
|
LRDIAG: cpu time 4.1773: real time 4.1844
|
|
LRDIIS: cpu time 16.0264: real time 16.0629
|
|
LRDIAG: cpu time 3.5433: real time 3.5485
|
|
MIXING: cpu time 0.0720: real time 0.0722
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.8857: real time 39.9680
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21223E-03 rms(broyden)= 0.21211E-03
|
|
rms(prec ) = 0.24820E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8560
|
|
2.9018 2.4563 1.9104 1.9104 0.9785 0.9785
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42419469
|
|
-V(xc)+E(xc) XCENC = 1.56880792
|
|
PAW double counting = 9.96777975 -9.95242872
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52006221
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36009795 eV
|
|
|
|
energy without entropy = -22.36009795
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5778: real time 4.5871
|
|
HAMIL1: cpu time 7.4940: real time 7.5143
|
|
LRDIAG: cpu time 4.4309: real time 4.4397
|
|
LRDIIS: cpu time 16.8869: real time 16.9306
|
|
LRDIAG: cpu time 4.0222: real time 4.0280
|
|
MIXING: cpu time 0.0786: real time 0.0787
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.9143: real time 41.0088
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.55092E-04 rms(broyden)= 0.55070E-04
|
|
rms(prec ) = 0.59928E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8192
|
|
2.8826 2.4965 2.3019 1.9073 1.1921 1.0255 0.9286
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42375114
|
|
-V(xc)+E(xc) XCENC = 1.56877580
|
|
PAW double counting = 9.96780454 -9.95244572
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52055143
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36016794 eV
|
|
|
|
energy without entropy = -22.36016794
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6564: real time 4.6663
|
|
HAMIL1: cpu time 7.2808: real time 7.2963
|
|
LRDIAG: cpu time 3.8638: real time 3.8706
|
|
LRDIIS: cpu time 17.1966: real time 17.2394
|
|
LRDIAG: cpu time 4.0447: real time 4.0499
|
|
MIXING: cpu time 0.0395: real time 0.0396
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.6130: real time 40.6989
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20363E-04 rms(broyden)= 0.20359E-04
|
|
rms(prec ) = 0.22287E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8123
|
|
2.9104 2.5260 2.4565 2.0124 1.6018 1.0681 0.9615 0.9615
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42375846
|
|
-V(xc)+E(xc) XCENC = 1.56875674
|
|
PAW double counting = 9.96905666 -9.95369682
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52052975
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36017164 eV
|
|
|
|
energy without entropy = -22.36017164
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4242: real time 4.4323
|
|
HAMIL1: cpu time 7.7935: real time 7.8096
|
|
LRDIAG: cpu time 4.4069: real time 4.4124
|
|
LRDIIS: cpu time 18.2314: real time 18.2654
|
|
LRDIAG: cpu time 3.4199: real time 3.4250
|
|
MIXING: cpu time 0.0636: real time 0.0637
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.2870: real time 41.3606
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.84558E-05 rms(broyden)= 0.84548E-05
|
|
rms(prec ) = 0.10086E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7909
|
|
2.9251 2.7201 2.4493 2.0787 1.8983 1.1612 1.0384 0.9630 0.8836
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42374061
|
|
-V(xc)+E(xc) XCENC = 1.56876461
|
|
PAW double counting = 9.96998789 -9.95462678
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52055990
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36017480 eV
|
|
|
|
energy without entropy = -22.36017480
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1385: real time 4.1464
|
|
HAMIL1: cpu time 6.8148: real time 6.8291
|
|
LRDIAG: cpu time 4.0682: real time 4.0753
|
|
LRDIIS: cpu time 18.6788: real time 18.7175
|
|
LRDIAG: cpu time 3.6559: real time 3.6608
|
|
MIXING: cpu time 0.0708: real time 0.0709
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.6757: real time 40.7534
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14357E-05 rms(broyden)= 0.14345E-05
|
|
rms(prec ) = 0.15836E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7292
|
|
2.9274 2.6943 2.4381 2.1526 1.8892 1.1842 1.1842 0.9457 0.9457 0.9300
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42374803
|
|
-V(xc)+E(xc) XCENC = 1.56876366
|
|
PAW double counting = 9.97005334 -9.95469246
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52055171
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36017520 eV
|
|
|
|
energy without entropy = -22.36017520
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4559: real time 4.4633
|
|
HAMIL1: cpu time 7.1665: real time 7.1861
|
|
LRDIAG: cpu time 3.2757: real time 3.2792
|
|
LRDIIS: cpu time 18.4743: real time 18.5103
|
|
LRDIAG: cpu time 3.3830: real time 3.3868
|
|
MIXING: cpu time 0.0591: real time 0.0593
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.0002: real time 40.0762
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10747E-05 rms(broyden)= 0.10746E-05
|
|
rms(prec ) = 0.12599E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6772
|
|
2.9346 2.7121 2.4354 2.1966 1.8983 1.4278 1.1913 0.9739 0.9739 0.9363
|
|
0.7691
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42374848
|
|
-V(xc)+E(xc) XCENC = 1.56876398
|
|
PAW double counting = 9.97005712 -9.95469627
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52055164
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36017530 eV
|
|
|
|
energy without entropy = -22.36017530
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8353: real time 3.8431
|
|
HAMIL1: cpu time 7.1197: real time 7.1354
|
|
LRDIAG: cpu time 3.9963: real time 4.0032
|
|
LRDIIS: cpu time 19.5911: real time 19.6293
|
|
LRDIAG: cpu time 3.4959: real time 3.5005
|
|
MIXING: cpu time 0.0524: real time 0.0525
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.0466: real time 41.1245
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.47103E-06 rms(broyden)= 0.47093E-06
|
|
rms(prec ) = 0.52090E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6302
|
|
2.9389 2.7242 2.4307 2.2265 1.8916 1.5794 1.2248 1.0202 1.0202 0.9420
|
|
0.8449 0.7186
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42374977
|
|
-V(xc)+E(xc) XCENC = 1.56876423
|
|
PAW double counting = 9.97005911 -9.95469830
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52055058
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36017531 eV
|
|
|
|
energy without entropy = -22.36017531
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.322 0.000
|
|
dielectric tensor component 2 : -0.000 7.004 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0191: real time 0.0191
|
|
FORNL : cpu time 5.8089: real time 5.8126
|
|
STRESS: cpu time 13.9466: real time 13.9703
|
|
FORCOR: cpu time 0.0409: real time 0.0410
|
|
OFIELD: cpu time 0.0116: real time 0.0116
|
|
FORLOC: cpu time 0.0187: real time 0.0187
|
|
FORNL : cpu time 5.8317: real time 5.8359
|
|
STRESS: cpu time 13.6359: real time 13.6663
|
|
FORCOR: cpu time 0.0369: real time 0.0369
|
|
OFIELD: cpu time 0.0071: real time 0.0070
|
|
FORNLD: cpu time 834.6530: real time 835.9534
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
0.38388 0.00007 -0.00027 ( 0.00920 -0.00000 0.00000)
|
|
0.00005 -0.38330 48.57488 ( -0.00000 -0.00920 1.91308)
|
|
-0.00025 48.57486 -0.00075 ( 0.00000 1.91308 -0.00000)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.00460 0.00000 -0.00000
|
|
0.00000 -0.00460 0.58259
|
|
-0.00000 0.58259 -0.00001
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.50649 -0.00000 2.66866 0.00001 ( 0.21270 4.00000)
|
|
1.54402 4.45721 7.60140 0.00002 2.67157 -0.00000 ( 0.21299 4.00000)
|
|
0.00000 0.00000 10.09856 0.00000 2.68667 -0.00001 ( 0.21288 4.00000)
|
|
0.00000 0.00000 5.06307 0.00000 2.66871 0.00002 ( 0.21266 4.00000)
|
|
0.00000 3.56577 2.50649 -0.00004 2.66858 0.00000 ( 0.21270 4.00000)
|
|
0.00000 1.78289 7.60140 -0.00002 2.67159 -0.00004 ( 0.21299 4.00000)
|
|
1.54402 2.67433 10.09856 0.00003 2.68673 0.00005 ( 0.21288 4.00000)
|
|
1.54402 2.67433 5.06307 -0.00002 2.66882 -0.00002 ( 0.21266 4.00000)
|
|
1.54402 6.24010 2.50649 0.00002 2.66864 0.00000 ( 0.21270 4.00000)
|
|
1.54402 9.80586 7.60140 -0.00003 2.67154 0.00001 ( 0.21299 4.00000)
|
|
0.00000 5.34865 10.09856 -0.00002 2.68670 -0.00002 ( 0.21288 4.00000)
|
|
0.00000 5.34865 5.06307 0.00004 2.66875 -0.00000 ( 0.21266 4.00000)
|
|
0.00000 8.91442 2.50649 -0.00001 2.66861 0.00004 ( 0.21270 4.00000)
|
|
0.00000 7.13154 7.60140 0.00004 2.67159 -0.00004 ( 0.21299 4.00000)
|
|
1.54402 8.02298 10.09856 -0.00000 2.68673 0.00002 ( 0.21288 4.00000)
|
|
1.54402 8.02298 5.06307 -0.00003 2.66877 0.00001 ( 0.21266 4.00000)
|
|
4.63208 0.89144 2.50649 0.00000 2.66862 -0.00002 ( 0.21270 4.00000)
|
|
4.63208 4.45721 7.60140 0.00000 2.67153 -0.00002 ( 0.21299 4.00000)
|
|
3.08805 0.00000 10.09856 -0.00001 2.68671 0.00001 ( 0.21288 4.00000)
|
|
3.08805 0.00000 5.06307 0.00003 2.66872 0.00000 ( 0.21266 4.00000)
|
|
3.08805 3.56577 2.50649 -0.00002 2.66864 -0.00002 ( 0.21270 4.00000)
|
|
3.08805 1.78289 7.60140 -0.00002 2.67158 -0.00005 ( 0.21299 4.00000)
|
|
4.63208 2.67433 10.09856 -0.00002 2.68668 0.00003 ( 0.21288 4.00000)
|
|
4.63208 2.67433 5.06307 0.00001 2.66877 -0.00000 ( 0.21266 4.00000)
|
|
4.63208 6.24010 2.50649 0.00003 2.66866 -0.00004 ( 0.21270 4.00000)
|
|
4.63208 9.80586 7.60140 -0.00003 2.67156 -0.00003 ( 0.21299 4.00000)
|
|
3.08805 5.34865 10.09856 -0.00002 2.68677 -0.00001 ( 0.21288 4.00000)
|
|
3.08805 5.34865 5.06307 -0.00003 2.66879 0.00000 ( 0.21266 4.00000)
|
|
3.08805 8.91442 2.50649 0.00001 2.66869 0.00002 ( 0.21270 4.00000)
|
|
3.08805 7.13154 7.60140 0.00005 2.67155 0.00000 ( 0.21299 4.00000)
|
|
4.63208 8.02298 10.09856 0.00002 2.68672 0.00001 ( 0.21288 4.00000)
|
|
4.63208 8.02298 5.06307 -0.00003 2.66874 -0.00004 ( 0.21266 4.00000)
|
|
7.72012 0.89144 2.50649 0.00003 2.66866 0.00003 ( 0.21270 4.00000)
|
|
7.72012 4.45721 7.60140 0.00002 2.67156 0.00003 ( 0.21299 4.00000)
|
|
6.17610 0.00000 10.09856 0.00000 2.68674 -0.00003 ( 0.21288 4.00000)
|
|
6.17610 0.00000 5.06307 -0.00002 2.66875 0.00001 ( 0.21266 4.00000)
|
|
6.17610 3.56577 2.50649 -0.00006 2.66863 -0.00000 ( 0.21270 4.00000)
|
|
6.17610 1.78289 7.60140 -0.00002 2.67152 -0.00000 ( 0.21299 4.00000)
|
|
7.72012 2.67433 10.09856 0.00004 2.68679 0.00003 ( 0.21288 4.00000)
|
|
7.72012 2.67433 5.06307 -0.00000 2.66881 0.00001 ( 0.21266 4.00000)
|
|
7.72012 6.24010 2.50649 -0.00000 2.66862 0.00000 ( 0.21270 4.00000)
|
|
7.72012 9.80586 7.60140 0.00003 2.67155 -0.00001 ( 0.21299 4.00000)
|
|
6.17610 5.34865 10.09856 0.00002 2.68677 0.00001 ( 0.21288 4.00000)
|
|
6.17610 5.34865 5.06307 0.00001 2.66877 0.00003 ( 0.21266 4.00000)
|
|
6.17610 8.91442 2.50649 0.00002 2.66860 0.00004 ( 0.21270 4.00000)
|
|
6.17610 7.13154 7.60140 0.00000 2.67150 0.00002 ( 0.21299 4.00000)
|
|
7.72012 8.02298 10.09856 0.00007 2.68673 0.00005 ( 0.21288 4.00000)
|
|
7.72012 8.02298 5.06307 0.00001 2.66879 -0.00006 ( 0.21266 4.00000)
|
|
10.80818 0.89144 2.50649 0.00008 2.66864 -0.00000 ( 0.21270 4.00000)
|
|
10.80818 4.45721 7.60140 0.00000 2.67154 0.00001 ( 0.21299 4.00000)
|
|
9.26415 0.00000 10.09856 -0.00001 2.68671 -0.00003 ( 0.21288 4.00000)
|
|
9.26415 0.00000 5.06307 -0.00002 2.66873 -0.00000 ( 0.21266 4.00000)
|
|
9.26415 3.56577 2.50649 0.00001 2.66866 0.00001 ( 0.21270 4.00000)
|
|
9.26415 1.78289 7.60140 0.00009 2.67160 -0.00005 ( 0.21299 4.00000)
|
|
10.80818 2.67433 10.09856 0.00003 2.68671 0.00004 ( 0.21288 4.00000)
|
|
10.80818 2.67433 5.06307 0.00004 2.66879 -0.00002 ( 0.21266 4.00000)
|
|
10.80818 6.24010 2.50649 0.00005 2.66863 0.00002 ( 0.21270 4.00000)
|
|
10.80818 9.80586 7.60140 0.00004 2.67149 -0.00004 ( 0.21299 4.00000)
|
|
9.26415 5.34865 10.09856 -0.00001 2.68673 -0.00002 ( 0.21288 4.00000)
|
|
9.26415 5.34865 5.06307 -0.00000 2.66874 -0.00004 ( 0.21266 4.00000)
|
|
9.26415 8.91442 2.50649 -0.00002 2.66860 0.00006 ( 0.21270 4.00000)
|
|
9.26415 7.13154 7.60140 0.00005 2.67155 0.00001 ( 0.21299 4.00000)
|
|
10.80818 8.02298 10.09856 -0.00003 2.68671 0.00001 ( 0.21288 4.00000)
|
|
10.80818 8.02298 5.06307 -0.00001 2.66876 -0.00002 ( 0.21266 4.00000)
|
|
1.54402 0.89144 4.42256 0.00000 -2.68210 -0.00008 ( -0.08877 4.00000)
|
|
1.54402 4.45720 9.48732 0.00004 -2.70659 -0.00003 ( -0.09070 4.00000)
|
|
0.00000 0.00000 1.87518 0.00006 -2.64645 -0.00002 ( -0.08988 4.00000)
|
|
0.00000 0.00000 6.96677 -0.00001 -2.65245 -0.00002 ( -0.08927 4.00000)
|
|
0.00000 3.56576 4.42256 0.00008 -2.68207 0.00000 ( -0.08877 4.00000)
|
|
0.00000 1.78288 9.48732 -0.00007 -2.70642 -0.00005 ( -0.09070 4.00000)
|
|
1.54402 2.67433 1.87518 0.00008 -2.64638 -0.00004 ( -0.08988 4.00000)
|
|
1.54402 2.67433 6.96677 0.00013 -2.65251 -0.00001 ( -0.08927 4.00000)
|
|
1.54402 6.24009 4.42256 -0.00003 -2.68197 0.00007 ( -0.08877 4.00000)
|
|
1.54402 9.80585 9.48732 -0.00000 -2.70648 -0.00002 ( -0.09070 4.00000)
|
|
0.00000 5.34865 1.87518 0.00001 -2.64651 -0.00000 ( -0.08988 4.00000)
|
|
0.00000 5.34865 6.96677 -0.00002 -2.65243 0.00005 ( -0.08927 4.00000)
|
|
0.00000 8.91441 4.42256 0.00005 -2.68203 0.00000 ( -0.08877 4.00000)
|
|
0.00000 7.13153 9.48732 0.00007 -2.70639 0.00002 ( -0.09070 4.00000)
|
|
1.54402 8.02298 1.87518 0.00006 -2.64651 0.00003 ( -0.08988 4.00000)
|
|
1.54402 8.02298 6.96677 -0.00005 -2.65247 -0.00008 ( -0.08927 4.00000)
|
|
4.63208 0.89144 4.42256 -0.00006 -2.68194 0.00005 ( -0.08877 4.00000)
|
|
4.63208 4.45720 9.48732 0.00005 -2.70651 -0.00003 ( -0.09070 4.00000)
|
|
3.08805 0.00000 1.87518 0.00007 -2.64644 -0.00004 ( -0.08988 4.00000)
|
|
3.08805 0.00000 6.96677 0.00009 -2.65244 0.00008 ( -0.08927 4.00000)
|
|
3.08805 3.56576 4.42256 -0.00005 -2.68200 0.00002 ( -0.08877 4.00000)
|
|
3.08805 1.78288 9.48732 0.00014 -2.70651 0.00002 ( -0.09070 4.00000)
|
|
4.63208 2.67433 1.87518 0.00008 -2.64651 0.00001 ( -0.08988 4.00000)
|
|
4.63208 2.67433 6.96677 0.00011 -2.65247 0.00000 ( -0.08927 4.00000)
|
|
4.63208 6.24009 4.42256 -0.00007 -2.68188 -0.00001 ( -0.08877 4.00000)
|
|
4.63208 9.80585 9.48732 0.00005 -2.70648 -0.00001 ( -0.09070 4.00000)
|
|
3.08805 5.34865 1.87518 0.00004 -2.64646 -0.00004 ( -0.08988 4.00000)
|
|
3.08805 5.34865 6.96677 0.00004 -2.65248 0.00006 ( -0.08927 4.00000)
|
|
3.08805 8.91441 4.42256 0.00005 -2.68202 0.00005 ( -0.08877 4.00000)
|
|
3.08805 7.13153 9.48732 0.00007 -2.70656 0.00006 ( -0.09070 4.00000)
|
|
4.63208 8.02298 1.87518 0.00008 -2.64642 0.00006 ( -0.08988 4.00000)
|
|
4.63208 8.02298 6.96677 -0.00000 -2.65244 0.00003 ( -0.08927 4.00000)
|
|
7.72012 0.89144 4.42256 0.00006 -2.68199 -0.00003 ( -0.08877 4.00000)
|
|
7.72012 4.45720 9.48732 0.00009 -2.70651 -0.00003 ( -0.09070 4.00000)
|
|
6.17610 0.00000 1.87518 0.00002 -2.64642 0.00010 ( -0.08988 4.00000)
|
|
6.17610 0.00000 6.96677 -0.00004 -2.65246 -0.00005 ( -0.08927 4.00000)
|
|
6.17610 3.56576 4.42256 0.00011 -2.68192 -0.00004 ( -0.08877 4.00000)
|
|
6.17610 1.78288 9.48732 0.00001 -2.70653 0.00001 ( -0.09070 4.00000)
|
|
7.72012 2.67433 1.87518 0.00016 -2.64635 -0.00009 ( -0.08988 4.00000)
|
|
7.72012 2.67433 6.96677 0.00013 -2.65244 -0.00004 ( -0.08927 4.00000)
|
|
7.72012 6.24009 4.42256 0.00001 -2.68195 0.00002 ( -0.08877 4.00000)
|
|
7.72012 9.80585 9.48732 0.00004 -2.70651 0.00008 ( -0.09070 4.00000)
|
|
6.17610 5.34865 1.87518 -0.00008 -2.64638 -0.00009 ( -0.08988 4.00000)
|
|
6.17610 5.34865 6.96677 0.00003 -2.65247 0.00000 ( -0.08927 4.00000)
|
|
6.17610 8.91441 4.42256 0.00003 -2.68195 -0.00002 ( -0.08877 4.00000)
|
|
6.17610 7.13153 9.48732 -0.00004 -2.70647 0.00000 ( -0.09070 4.00000)
|
|
7.72012 8.02298 1.87518 0.00011 -2.64653 0.00003 ( -0.08988 4.00000)
|
|
7.72012 8.02298 6.96677 0.00002 -2.65241 -0.00002 ( -0.08927 4.00000)
|
|
10.80818 0.89144 4.42256 0.00001 -2.68188 0.00006 ( -0.08877 4.00000)
|
|
10.80818 4.45720 9.48732 0.00005 -2.70649 -0.00002 ( -0.09070 4.00000)
|
|
9.26415 0.00000 1.87518 0.00005 -2.64646 0.00003 ( -0.08988 4.00000)
|
|
9.26415 0.00000 6.96677 -0.00010 -2.65244 0.00004 ( -0.08927 4.00000)
|
|
9.26415 3.56576 4.42256 0.00013 -2.68193 0.00000 ( -0.08877 4.00000)
|
|
9.26415 1.78288 9.48732 0.00012 -2.70645 -0.00002 ( -0.09070 4.00000)
|
|
10.80818 2.67433 1.87518 0.00013 -2.64662 -0.00004 ( -0.08988 4.00000)
|
|
10.80818 2.67433 6.96677 0.00011 -2.65251 0.00007 ( -0.08927 4.00000)
|
|
10.80818 6.24009 4.42256 -0.00005 -2.68198 0.00001 ( -0.08877 4.00000)
|
|
10.80818 9.80585 9.48732 -0.00002 -2.70652 0.00001 ( -0.09070 4.00000)
|
|
9.26415 5.34865 1.87518 0.00004 -2.64661 -0.00005 ( -0.08988 4.00000)
|
|
9.26415 5.34865 6.96677 -0.00003 -2.65244 0.00007 ( -0.08927 4.00000)
|
|
9.26415 8.91441 4.42256 0.00012 -2.68197 0.00007 ( -0.08877 4.00000)
|
|
9.26415 7.13153 9.48732 0.00005 -2.70646 0.00004 ( -0.09070 4.00000)
|
|
10.80818 8.02298 1.87518 0.00012 -2.64642 0.00005 ( -0.08988 4.00000)
|
|
10.80818 8.02298 6.96677 0.00002 -2.65245 0.00007 ( -0.08927 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00292 0.13247 0.00027
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1556: real time 4.1627
|
|
HAMIL1: cpu time 6.6592: real time 6.6694
|
|
LRDIAG: cpu time 3.6173: real time 3.6205
|
|
LRDIIS: cpu time 15.9764: real time 16.0039
|
|
LRDIAG: cpu time 4.8413: real time 4.8464
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.2498: real time 35.3030
|
|
|
|
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 = -23.42998682
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42998682 eV
|
|
|
|
energy without entropy = -23.42998682
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1187: real time 4.1257
|
|
HAMIL1: cpu time 6.8032: real time 6.8180
|
|
LRDIAG: cpu time 3.7000: real time 3.7048
|
|
LRDIIS: cpu time 14.1937: real time 14.2217
|
|
LRDIAG: cpu time 5.5875: real time 5.5929
|
|
MIXING: cpu time 0.0357: real time 0.0357
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.8584: real time 37.9212
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70115E+00 rms(broyden)= 0.70075E+00
|
|
rms(prec ) = 0.82333E+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 = -24.14823307
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14823307 eV
|
|
|
|
energy without entropy = -24.14823307
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4389: real time 4.4444
|
|
HAMIL1: cpu time 6.8629: real time 6.8721
|
|
LRDIAG: cpu time 4.5654: real time 4.5709
|
|
LRDIIS: cpu time 15.2277: real time 15.2516
|
|
LRDIAG: cpu time 3.4206: real time 3.4234
|
|
MIXING: cpu time 0.0616: real time 0.0617
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.5773: real time 37.6266
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41495E+00 rms(broyden)= 0.41493E+00
|
|
rms(prec ) = 0.48129E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3703
|
|
2.3703
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43576002
|
|
-V(xc)+E(xc) XCENC = 0.25535354
|
|
PAW double counting = 1.95669025 -1.95431323
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.34532473
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52335419 eV
|
|
|
|
energy without entropy = -23.52335419
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8004: real time 3.8055
|
|
HAMIL1: cpu time 7.7249: real time 7.7351
|
|
LRDIAG: cpu time 4.4395: real time 4.4431
|
|
LRDIIS: cpu time 14.5716: real time 14.5917
|
|
LRDIAG: cpu time 3.2220: real time 3.2240
|
|
MIXING: cpu time 0.0519: real time 0.0519
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6036: real time 36.6465
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.63025E-01 rms(broyden)= 0.63021E-01
|
|
rms(prec ) = 0.71766E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1911
|
|
1.9830 2.3992
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33552523
|
|
-V(xc)+E(xc) XCENC = 1.44076795
|
|
PAW double counting = 10.67890410 -10.66427542
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.56058692
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.44071552 eV
|
|
|
|
energy without entropy = -23.44071552
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.4329: real time 3.4369
|
|
HAMIL1: cpu time 6.6282: real time 6.6387
|
|
LRDIAG: cpu time 3.6930: real time 3.6955
|
|
LRDIIS: cpu time 14.6894: real time 14.7104
|
|
LRDIAG: cpu time 3.1848: real time 3.1870
|
|
MIXING: cpu time 0.0588: real time 0.0590
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.6794: real time 34.7222
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.95405E-02 rms(broyden)= 0.95383E-02
|
|
rms(prec ) = 0.10587E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0000
|
|
1.4504 2.4389 2.1106
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41366510
|
|
-V(xc)+E(xc) XCENC = 1.56797209
|
|
PAW double counting = 10.76977267 -10.75300393
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64517474
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47409901 eV
|
|
|
|
energy without entropy = -23.47409901
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5324: real time 4.5375
|
|
HAMIL1: cpu time 6.6810: real time 6.6917
|
|
LRDIAG: cpu time 3.6401: real time 3.6433
|
|
LRDIIS: cpu time 14.9591: real time 14.9799
|
|
LRDIAG: cpu time 3.7737: real time 3.7760
|
|
MIXING: cpu time 0.0515: real time 0.0515
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.9673: real time 37.0114
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37795E-02 rms(broyden)= 0.37787E-02
|
|
rms(prec ) = 0.41134E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8698
|
|
0.9693 2.4265 2.4265 1.6570
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42356401
|
|
-V(xc)+E(xc) XCENC = 1.58218737
|
|
PAW double counting = 10.56112698 -10.54436628
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65501532
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47963127 eV
|
|
|
|
energy without entropy = -23.47963127
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5581: real time 4.5646
|
|
HAMIL1: cpu time 7.6279: real time 7.6376
|
|
LRDIAG: cpu time 4.3206: real time 4.3226
|
|
LRDIIS: cpu time 15.8167: real time 15.8479
|
|
LRDIAG: cpu time 4.4555: real time 4.4566
|
|
MIXING: cpu time 0.0547: real time 0.0547
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.9307: real time 39.9830
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14410E-02 rms(broyden)= 0.14408E-02
|
|
rms(prec ) = 0.16477E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8886
|
|
2.7609 2.4184 1.9742 0.9755 1.3142
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42655893
|
|
-V(xc)+E(xc) XCENC = 1.58669744
|
|
PAW double counting = 10.44612744 -10.42942079
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65864059
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48179543 eV
|
|
|
|
energy without entropy = -23.48179543
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.2416: real time 5.2448
|
|
HAMIL1: cpu time 7.2069: real time 7.2166
|
|
LRDIAG: cpu time 4.0420: real time 4.0464
|
|
LRDIIS: cpu time 15.7229: real time 15.7492
|
|
LRDIAG: cpu time 3.6899: real time 3.6933
|
|
MIXING: cpu time 0.0604: real time 0.0604
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.2375: real time 39.2890
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20288E-03 rms(broyden)= 0.20270E-03
|
|
rms(prec ) = 0.23062E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7817
|
|
2.8497 2.4519 1.9295 1.3858 1.0365 1.0365
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43107641
|
|
-V(xc)+E(xc) XCENC = 1.59025083
|
|
PAW double counting = 10.39246607 -10.37579001
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65885994
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48300947 eV
|
|
|
|
energy without entropy = -23.48300947
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4687: real time 4.4761
|
|
HAMIL1: cpu time 7.2104: real time 7.2206
|
|
LRDIAG: cpu time 3.0141: real time 3.0157
|
|
LRDIIS: cpu time 16.2640: real time 16.2856
|
|
LRDIAG: cpu time 3.6707: real time 3.6729
|
|
MIXING: cpu time 0.0700: real time 0.0702
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.9390: real time 37.9864
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.99473E-04 rms(broyden)= 0.99452E-04
|
|
rms(prec ) = 0.10912E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8015
|
|
2.8455 2.3905 2.2213 1.8253 1.2886 1.0886 0.9506
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43079871
|
|
-V(xc)+E(xc) XCENC = 1.59027296
|
|
PAW double counting = 10.38802919 -10.37135180
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65924917
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48309753 eV
|
|
|
|
energy without entropy = -23.48309753
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4501: real time 4.4547
|
|
HAMIL1: cpu time 6.1820: real time 6.1895
|
|
LRDIAG: cpu time 4.6500: real time 4.6534
|
|
LRDIIS: cpu time 17.2767: real time 17.3061
|
|
LRDIAG: cpu time 4.6767: real time 4.6778
|
|
MIXING: cpu time 0.0538: real time 0.0538
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.0342: real time 40.0824
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.30557E-04 rms(broyden)= 0.30550E-04
|
|
rms(prec ) = 0.35843E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7657
|
|
2.8911 2.4598 2.3401 1.9962 1.2436 1.2436 0.9755 0.9755
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43095014
|
|
-V(xc)+E(xc) XCENC = 1.59034361
|
|
PAW double counting = 10.39045267 -10.37377203
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65918537
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48311127 eV
|
|
|
|
energy without entropy = -23.48311127
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6461: real time 4.6522
|
|
HAMIL1: cpu time 7.2523: real time 7.2619
|
|
LRDIAG: cpu time 4.0947: real time 4.0968
|
|
LRDIIS: cpu time 17.9126: real time 17.9339
|
|
LRDIAG: cpu time 3.6995: real time 3.7023
|
|
MIXING: cpu time 0.0838: real time 0.0840
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.9893: real time 41.0340
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12744E-04 rms(broyden)= 0.12742E-04
|
|
rms(prec ) = 0.14872E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7417
|
|
2.8895 2.6279 2.4450 1.9292 1.5913 1.1542 1.1542 0.9417 0.9417
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43088371
|
|
-V(xc)+E(xc) XCENC = 1.59033191
|
|
PAW double counting = 10.39078646 -10.37410485
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65924812
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48311831 eV
|
|
|
|
energy without entropy = -23.48311831
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5310: real time 4.5362
|
|
HAMIL1: cpu time 7.2871: real time 7.2986
|
|
LRDIAG: cpu time 4.0689: real time 4.0740
|
|
LRDIIS: cpu time 17.3792: real time 17.4091
|
|
LRDIAG: cpu time 3.6709: real time 3.6742
|
|
MIXING: cpu time 0.0790: real time 0.0793
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.3110: real time 40.3699
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.42073E-05 rms(broyden)= 0.42064E-05
|
|
rms(prec ) = 0.49184E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7379
|
|
2.9578 2.6575 2.4588 2.1331 1.9112 1.3144 1.0317 1.0317 0.9413 0.9413
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43089928
|
|
-V(xc)+E(xc) XCENC = 1.59033409
|
|
PAW double counting = 10.39111019 -10.37442859
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65923499
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48311858 eV
|
|
|
|
energy without entropy = -23.48311858
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8050: real time 3.8106
|
|
HAMIL1: cpu time 7.1957: real time 7.2080
|
|
LRDIAG: cpu time 4.0464: real time 4.0507
|
|
LRDIIS: cpu time 19.0545: real time 19.0871
|
|
LRDIAG: cpu time 4.3180: real time 4.3200
|
|
MIXING: cpu time 0.0584: real time 0.0585
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.6225: real time 41.6829
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18608E-05 rms(broyden)= 0.18602E-05
|
|
rms(prec ) = 0.23046E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6944
|
|
3.0038 2.7107 2.4175 2.1960 1.9086 1.2999 1.2999 1.0237 1.0237 0.9626
|
|
0.7923
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43089926
|
|
-V(xc)+E(xc) XCENC = 1.59033568
|
|
PAW double counting = 10.39123455 -10.37455295
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65923738
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48311936 eV
|
|
|
|
energy without entropy = -23.48311936
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3924: real time 5.3981
|
|
HAMIL1: cpu time 6.3740: real time 6.3852
|
|
LRDIAG: cpu time 4.9306: real time 4.9351
|
|
LRDIIS: cpu time 19.9431: real time 19.9750
|
|
LRDIAG: cpu time 3.7243: real time 3.7287
|
|
MIXING: cpu time 0.1016: real time 0.1016
|
|
--------------------------------------------
|
|
LOOP: cpu time 44.7504: real time 44.8138
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.67267E-06 rms(broyden)= 0.67215E-06
|
|
rms(prec ) = 0.79915E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6582
|
|
3.0246 2.7310 2.4155 2.2176 1.9342 1.5106 1.2900 1.1029 1.1029 0.9616
|
|
0.8781 0.7299
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43089843
|
|
-V(xc)+E(xc) XCENC = 1.59033508
|
|
PAW double counting = 10.39122810 -10.37454651
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65923771
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48311947 eV
|
|
|
|
energy without entropy = -23.48311947
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.566
|
|
dielectric tensor component 3 : -0.000 -0.000 7.308
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0149: real time 0.0150
|
|
FORNL : cpu time 5.8381: real time 5.8409
|
|
STRESS: cpu time 13.6154: real time 13.6396
|
|
FORCOR: cpu time 0.0414: real time 0.0415
|
|
OFIELD: cpu time 0.0111: real time 0.0111
|
|
FORLOC: cpu time 0.0216: real time 0.0216
|
|
FORNL : cpu time 5.8417: real time 5.8457
|
|
STRESS: cpu time 13.5075: real time 13.5369
|
|
FORCOR: cpu time 0.0428: real time 0.0427
|
|
OFIELD: cpu time 0.0105: real time 0.0105
|
|
FORNLD: cpu time 902.7700: real time 904.3731
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.45994 -0.00017 0.00024 ( 1.94643 -0.00000 -0.00000)
|
|
-0.00017 43.45901 -0.00103 ( -0.00000 1.94641 0.00001)
|
|
0.00026 -0.00099-81.57219 ( -0.00000 0.00001 -3.82881)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52124 -0.00000 0.00000
|
|
-0.00000 0.52123 -0.00001
|
|
0.00000 -0.00001 -0.97834
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.50649 0.00004 -0.00005 2.64697 ( 0.21270 4.00000)
|
|
1.54402 4.45721 7.60140 -0.00003 -0.00001 2.61260 ( 0.21299 4.00000)
|
|
0.00000 0.00000 10.09856 -0.00007 0.00006 2.96820 ( 0.21288 4.00000)
|
|
0.00000 0.00000 5.06307 0.00001 0.00002 2.85145 ( 0.21266 4.00000)
|
|
0.00000 3.56577 2.50649 -0.00002 -0.00004 2.64693 ( 0.21270 4.00000)
|
|
0.00000 1.78289 7.60140 -0.00006 -0.00001 2.61260 ( 0.21299 4.00000)
|
|
1.54402 2.67433 10.09856 -0.00000 -0.00001 2.96823 ( 0.21288 4.00000)
|
|
1.54402 2.67433 5.06307 0.00002 0.00000 2.85138 ( 0.21266 4.00000)
|
|
1.54402 6.24010 2.50649 0.00001 -0.00007 2.64702 ( 0.21270 4.00000)
|
|
1.54402 9.80586 7.60140 0.00002 -0.00004 2.61253 ( 0.21299 4.00000)
|
|
0.00000 5.34865 10.09856 -0.00005 -0.00007 2.96819 ( 0.21288 4.00000)
|
|
0.00000 5.34865 5.06307 0.00002 0.00003 2.85137 ( 0.21266 4.00000)
|
|
0.00000 8.91442 2.50649 -0.00000 0.00002 2.64699 ( 0.21270 4.00000)
|
|
0.00000 7.13154 7.60140 -0.00001 0.00001 2.61255 ( 0.21299 4.00000)
|
|
1.54402 8.02298 10.09856 0.00003 0.00001 2.96824 ( 0.21288 4.00000)
|
|
1.54402 8.02298 5.06307 -0.00002 -0.00002 2.85144 ( 0.21266 4.00000)
|
|
4.63208 0.89144 2.50649 0.00003 0.00005 2.64698 ( 0.21270 4.00000)
|
|
4.63208 4.45721 7.60140 -0.00003 -0.00004 2.61262 ( 0.21299 4.00000)
|
|
3.08805 0.00000 10.09856 -0.00001 0.00004 2.96821 ( 0.21288 4.00000)
|
|
3.08805 0.00000 5.06307 -0.00004 0.00002 2.85143 ( 0.21266 4.00000)
|
|
3.08805 3.56577 2.50649 0.00002 -0.00000 2.64697 ( 0.21270 4.00000)
|
|
3.08805 1.78289 7.60140 0.00003 -0.00002 2.61256 ( 0.21299 4.00000)
|
|
4.63208 2.67433 10.09856 0.00005 -0.00002 2.96823 ( 0.21288 4.00000)
|
|
4.63208 2.67433 5.06307 0.00001 -0.00003 2.85139 ( 0.21266 4.00000)
|
|
4.63208 6.24010 2.50649 0.00005 -0.00002 2.64693 ( 0.21270 4.00000)
|
|
4.63208 9.80586 7.60140 -0.00000 0.00001 2.61259 ( 0.21299 4.00000)
|
|
3.08805 5.34865 10.09856 0.00000 0.00002 2.96819 ( 0.21288 4.00000)
|
|
3.08805 5.34865 5.06307 -0.00004 -0.00006 2.85145 ( 0.21266 4.00000)
|
|
3.08805 8.91442 2.50649 -0.00001 -0.00001 2.64696 ( 0.21270 4.00000)
|
|
3.08805 7.13154 7.60140 -0.00003 -0.00002 2.61260 ( 0.21299 4.00000)
|
|
4.63208 8.02298 10.09856 -0.00000 -0.00003 2.96820 ( 0.21288 4.00000)
|
|
4.63208 8.02298 5.06307 -0.00004 0.00007 2.85140 ( 0.21266 4.00000)
|
|
7.72012 0.89144 2.50649 0.00003 -0.00001 2.64698 ( 0.21270 4.00000)
|
|
7.72012 4.45721 7.60140 0.00003 -0.00001 2.61258 ( 0.21299 4.00000)
|
|
6.17610 0.00000 10.09856 -0.00002 -0.00001 2.96824 ( 0.21288 4.00000)
|
|
6.17610 0.00000 5.06307 -0.00002 0.00001 2.85150 ( 0.21266 4.00000)
|
|
6.17610 3.56577 2.50649 0.00006 -0.00000 2.64699 ( 0.21270 4.00000)
|
|
6.17610 1.78289 7.60140 0.00002 -0.00002 2.61260 ( 0.21299 4.00000)
|
|
7.72012 2.67433 10.09856 0.00005 0.00003 2.96814 ( 0.21288 4.00000)
|
|
7.72012 2.67433 5.06307 -0.00001 0.00001 2.85147 ( 0.21266 4.00000)
|
|
7.72012 6.24010 2.50649 0.00009 -0.00006 2.64699 ( 0.21270 4.00000)
|
|
7.72012 9.80586 7.60140 0.00003 -0.00001 2.61255 ( 0.21299 4.00000)
|
|
6.17610 5.34865 10.09856 0.00005 0.00002 2.96816 ( 0.21288 4.00000)
|
|
6.17610 5.34865 5.06307 0.00004 0.00001 2.85143 ( 0.21266 4.00000)
|
|
6.17610 8.91442 2.50649 0.00002 0.00005 2.64697 ( 0.21270 4.00000)
|
|
6.17610 7.13154 7.60140 0.00005 0.00001 2.61257 ( 0.21299 4.00000)
|
|
7.72012 8.02298 10.09856 -0.00003 -0.00001 2.96820 ( 0.21288 4.00000)
|
|
7.72012 8.02298 5.06307 -0.00001 -0.00005 2.85146 ( 0.21266 4.00000)
|
|
10.80818 0.89144 2.50649 -0.00002 0.00004 2.64696 ( 0.21270 4.00000)
|
|
10.80818 4.45721 7.60140 -0.00004 0.00001 2.61259 ( 0.21299 4.00000)
|
|
9.26415 0.00000 10.09856 0.00000 0.00001 2.96817 ( 0.21288 4.00000)
|
|
9.26415 0.00000 5.06307 -0.00001 0.00002 2.85143 ( 0.21266 4.00000)
|
|
9.26415 3.56577 2.50649 -0.00002 -0.00002 2.64700 ( 0.21270 4.00000)
|
|
9.26415 1.78289 7.60140 -0.00003 0.00004 2.61259 ( 0.21299 4.00000)
|
|
10.80818 2.67433 10.09856 -0.00006 -0.00009 2.96820 ( 0.21288 4.00000)
|
|
10.80818 2.67433 5.06307 -0.00001 0.00005 2.85146 ( 0.21266 4.00000)
|
|
10.80818 6.24010 2.50649 -0.00000 -0.00004 2.64696 ( 0.21270 4.00000)
|
|
10.80818 9.80586 7.60140 -0.00004 -0.00002 2.61263 ( 0.21299 4.00000)
|
|
9.26415 5.34865 10.09856 -0.00006 -0.00001 2.96819 ( 0.21288 4.00000)
|
|
9.26415 5.34865 5.06307 -0.00003 0.00003 2.85150 ( 0.21266 4.00000)
|
|
9.26415 8.91442 2.50649 -0.00004 0.00003 2.64698 ( 0.21270 4.00000)
|
|
9.26415 7.13154 7.60140 -0.00001 0.00001 2.61255 ( 0.21299 4.00000)
|
|
10.80818 8.02298 10.09856 -0.00003 -0.00002 2.96814 ( 0.21288 4.00000)
|
|
10.80818 8.02298 5.06307 -0.00003 -0.00000 2.85136 ( 0.21266 4.00000)
|
|
1.54402 0.89144 4.42256 0.00003 -0.00004 -2.69609 ( -0.08877 4.00000)
|
|
1.54402 4.45720 9.48732 -0.00000 -0.00001 -2.76831 ( -0.09070 4.00000)
|
|
0.00000 0.00000 1.87518 -0.00001 0.00005 -2.82017 ( -0.08988 4.00000)
|
|
0.00000 0.00000 6.96677 0.00007 -0.00003 -2.78855 ( -0.08927 4.00000)
|
|
0.00000 3.56576 4.42256 -0.00007 -0.00007 -2.69616 ( -0.08877 4.00000)
|
|
0.00000 1.78288 9.48732 -0.00014 -0.00009 -2.76822 ( -0.09070 4.00000)
|
|
1.54402 2.67433 1.87518 0.00005 -0.00001 -2.82016 ( -0.08988 4.00000)
|
|
1.54402 2.67433 6.96677 -0.00007 0.00001 -2.78841 ( -0.08927 4.00000)
|
|
1.54402 6.24009 4.42256 -0.00008 -0.00014 -2.69604 ( -0.08877 4.00000)
|
|
1.54402 9.80585 9.48732 -0.00000 -0.00008 -2.76814 ( -0.09070 4.00000)
|
|
0.00000 5.34865 1.87518 0.00007 0.00002 -2.82019 ( -0.08988 4.00000)
|
|
0.00000 5.34865 6.96677 0.00007 -0.00002 -2.78853 ( -0.08927 4.00000)
|
|
0.00000 8.91441 4.42256 -0.00018 0.00003 -2.69613 ( -0.08877 4.00000)
|
|
0.00000 7.13153 9.48732 -0.00005 0.00007 -2.76825 ( -0.09070 4.00000)
|
|
1.54402 8.02298 1.87518 0.00014 -0.00001 -2.82008 ( -0.08988 4.00000)
|
|
1.54402 8.02298 6.96677 -0.00005 0.00009 -2.78856 ( -0.08927 4.00000)
|
|
4.63208 0.89144 4.42256 0.00007 -0.00000 -2.69610 ( -0.08877 4.00000)
|
|
4.63208 4.45720 9.48732 0.00006 0.00004 -2.76828 ( -0.09070 4.00000)
|
|
3.08805 0.00000 1.87518 -0.00004 0.00012 -2.82009 ( -0.08988 4.00000)
|
|
3.08805 0.00000 6.96677 -0.00005 -0.00004 -2.78860 ( -0.08927 4.00000)
|
|
3.08805 3.56576 4.42256 -0.00010 -0.00003 -2.69609 ( -0.08877 4.00000)
|
|
3.08805 1.78288 9.48732 -0.00005 0.00002 -2.76834 ( -0.09070 4.00000)
|
|
4.63208 2.67433 1.87518 0.00000 -0.00006 -2.82019 ( -0.08988 4.00000)
|
|
4.63208 2.67433 6.96677 -0.00001 0.00001 -2.78860 ( -0.08927 4.00000)
|
|
4.63208 6.24009 4.42256 0.00007 -0.00005 -2.69606 ( -0.08877 4.00000)
|
|
4.63208 9.80585 9.48732 0.00016 0.00002 -2.76817 ( -0.09070 4.00000)
|
|
3.08805 5.34865 1.87518 0.00004 -0.00002 -2.82015 ( -0.08988 4.00000)
|
|
3.08805 5.34865 6.96677 0.00005 -0.00005 -2.78858 ( -0.08927 4.00000)
|
|
3.08805 8.91441 4.42256 0.00005 0.00005 -2.69608 ( -0.08877 4.00000)
|
|
3.08805 7.13153 9.48732 -0.00005 -0.00002 -2.76831 ( -0.09070 4.00000)
|
|
4.63208 8.02298 1.87518 0.00002 -0.00005 -2.82018 ( -0.08988 4.00000)
|
|
4.63208 8.02298 6.96677 -0.00008 0.00007 -2.78856 ( -0.08927 4.00000)
|
|
7.72012 0.89144 4.42256 0.00006 -0.00001 -2.69608 ( -0.08877 4.00000)
|
|
7.72012 4.45720 9.48732 0.00008 0.00001 -2.76825 ( -0.09070 4.00000)
|
|
6.17610 0.00000 1.87518 0.00007 -0.00000 -2.82013 ( -0.08988 4.00000)
|
|
6.17610 0.00000 6.96677 0.00002 0.00002 -2.78851 ( -0.08927 4.00000)
|
|
6.17610 3.56576 4.42256 -0.00001 -0.00005 -2.69625 ( -0.08877 4.00000)
|
|
6.17610 1.78288 9.48732 -0.00002 -0.00006 -2.76816 ( -0.09070 4.00000)
|
|
7.72012 2.67433 1.87518 0.00019 0.00014 -2.82009 ( -0.08988 4.00000)
|
|
7.72012 2.67433 6.96677 -0.00003 -0.00001 -2.78852 ( -0.08927 4.00000)
|
|
7.72012 6.24009 4.42256 0.00009 -0.00005 -2.69596 ( -0.08877 4.00000)
|
|
7.72012 9.80585 9.48732 0.00003 -0.00002 -2.76825 ( -0.09070 4.00000)
|
|
6.17610 5.34865 1.87518 0.00013 0.00007 -2.82019 ( -0.08988 4.00000)
|
|
6.17610 5.34865 6.96677 0.00003 -0.00002 -2.78863 ( -0.08927 4.00000)
|
|
6.17610 8.91441 4.42256 -0.00001 0.00004 -2.69609 ( -0.08877 4.00000)
|
|
6.17610 7.13153 9.48732 0.00001 -0.00001 -2.76822 ( -0.09070 4.00000)
|
|
7.72012 8.02298 1.87518 0.00009 -0.00002 -2.82019 ( -0.08988 4.00000)
|
|
7.72012 8.02298 6.96677 -0.00012 0.00004 -2.78857 ( -0.08927 4.00000)
|
|
10.80818 0.89144 4.42256 0.00006 0.00006 -2.69600 ( -0.08877 4.00000)
|
|
10.80818 4.45720 9.48732 0.00008 0.00027 -2.76815 ( -0.09070 4.00000)
|
|
9.26415 0.00000 1.87518 0.00009 0.00004 -2.82011 ( -0.08988 4.00000)
|
|
9.26415 0.00000 6.96677 -0.00008 0.00001 -2.78858 ( -0.08927 4.00000)
|
|
9.26415 3.56576 4.42256 0.00006 0.00010 -2.69607 ( -0.08877 4.00000)
|
|
9.26415 1.78288 9.48732 -0.00003 0.00005 -2.76834 ( -0.09070 4.00000)
|
|
10.80818 2.67433 1.87518 -0.00005 -0.00007 -2.82028 ( -0.08988 4.00000)
|
|
10.80818 2.67433 6.96677 -0.00002 0.00000 -2.78846 ( -0.08927 4.00000)
|
|
10.80818 6.24009 4.42256 0.00006 -0.00002 -2.69606 ( -0.08877 4.00000)
|
|
10.80818 9.80585 9.48732 0.00004 0.00005 -2.76828 ( -0.09070 4.00000)
|
|
9.26415 5.34865 1.87518 -0.00004 0.00010 -2.82012 ( -0.08988 4.00000)
|
|
9.26415 5.34865 6.96677 0.00004 -0.00004 -2.78853 ( -0.08927 4.00000)
|
|
9.26415 8.91441 4.42256 -0.00004 0.00002 -2.69613 ( -0.08877 4.00000)
|
|
9.26415 7.13153 9.48732 -0.00006 0.00005 -2.76829 ( -0.09070 4.00000)
|
|
10.80818 8.02298 1.87518 -0.00006 -0.00004 -2.82024 ( -0.08988 4.00000)
|
|
10.80818 8.02298 6.96677 -0.00014 0.00003 -2.78859 ( -0.08927 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00027 0.00025 0.09822
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007532 -0.000047 -0.000006
|
|
-0.000048 7.003828 -0.000009
|
|
-0.000004 0.000004 7.307759
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007532 -0.000047 -0.000006
|
|
-0.000048 7.003828 -0.000009
|
|
-0.000004 0.000004 7.307759
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00149 0.00125 0.00023 0.38300 -0.00051 48.57781
|
|
y 0.38388 -0.38330 -0.00075 0.00005 48.57486 -0.00027
|
|
z 43.45994 43.45901 -81.57219 -0.00017 -0.00099 0.00024
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00002 0.00002 0.00000 0.00459 -0.00001 0.58262
|
|
y 0.00460 -0.00460 -0.00001 0.00000 0.58259 -0.00000
|
|
z 0.52124 0.52123 -0.97834 -0.00000 -0.00001 0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.66774 0.00003 0.00003
|
|
2 -0.00002 2.66762 0.00001
|
|
3 0.00004 -0.00005 2.64620
|
|
ion 2
|
|
1 2.67065 -0.00003 0.00005
|
|
2 -0.00000 2.67053 -0.00000
|
|
3 -0.00003 -0.00002 2.61183
|
|
ion 3
|
|
1 2.68589 -0.00005 -0.00002
|
|
2 -0.00002 2.68564 -0.00001
|
|
3 -0.00007 0.00006 2.96743
|
|
ion 4
|
|
1 2.66791 -0.00005 -0.00003
|
|
2 -0.00002 2.66767 0.00001
|
|
3 0.00001 0.00002 2.85068
|
|
ion 5
|
|
1 2.66771 0.00001 -0.00003
|
|
2 -0.00006 2.66754 -0.00000
|
|
3 -0.00002 -0.00004 2.64616
|
|
ion 6
|
|
1 2.67061 0.00007 -0.00005
|
|
2 -0.00004 2.67056 -0.00004
|
|
3 -0.00006 -0.00001 2.61183
|
|
ion 7
|
|
1 2.68588 0.00003 -0.00004
|
|
2 0.00001 2.68570 0.00005
|
|
3 -0.00001 -0.00001 2.96746
|
|
ion 8
|
|
1 2.66789 -0.00001 -0.00002
|
|
2 -0.00004 2.66778 -0.00002
|
|
3 0.00002 -0.00000 2.85061
|
|
ion 9
|
|
1 2.66766 0.00001 -0.00003
|
|
2 -0.00000 2.66761 -0.00000
|
|
3 0.00001 -0.00007 2.64626
|
|
ion 10
|
|
1 2.67062 -0.00007 0.00003
|
|
2 -0.00005 2.67050 0.00001
|
|
3 0.00002 -0.00004 2.61176
|
|
ion 11
|
|
1 2.68589 -0.00001 -0.00000
|
|
2 -0.00004 2.68567 -0.00003
|
|
3 -0.00006 -0.00007 2.96742
|
|
ion 12
|
|
1 2.66788 -0.00003 0.00000
|
|
2 0.00002 2.66772 -0.00000
|
|
3 0.00001 0.00003 2.85061
|
|
ion 13
|
|
1 2.66769 -0.00005 -0.00001
|
|
2 -0.00004 2.66758 0.00004
|
|
3 -0.00001 0.00002 2.64622
|
|
ion 14
|
|
1 2.67062 -0.00006 0.00000
|
|
2 0.00002 2.67055 -0.00004
|
|
3 -0.00001 0.00001 2.61178
|
|
ion 15
|
|
1 2.68587 -0.00002 -0.00001
|
|
2 -0.00003 2.68569 0.00002
|
|
3 0.00003 0.00000 2.96748
|
|
ion 16
|
|
1 2.66784 -0.00004 0.00003
|
|
2 -0.00005 2.66774 0.00000
|
|
3 -0.00002 -0.00002 2.85067
|
|
ion 17
|
|
1 2.66774 0.00001 -0.00001
|
|
2 -0.00002 2.66758 -0.00002
|
|
3 0.00003 0.00004 2.64622
|
|
ion 18
|
|
1 2.67065 -0.00004 -0.00000
|
|
2 -0.00002 2.67050 -0.00002
|
|
3 -0.00003 -0.00004 2.61185
|
|
ion 19
|
|
1 2.68591 -0.00003 0.00001
|
|
2 -0.00003 2.68567 0.00001
|
|
3 -0.00001 0.00004 2.96744
|
|
ion 20
|
|
1 2.66788 -0.00001 -0.00004
|
|
2 0.00001 2.66769 -0.00000
|
|
3 -0.00004 0.00002 2.85067
|
|
ion 21
|
|
1 2.66775 0.00001 0.00002
|
|
2 -0.00004 2.66760 -0.00002
|
|
3 0.00002 -0.00000 2.64620
|
|
ion 22
|
|
1 2.67065 -0.00005 0.00003
|
|
2 -0.00005 2.67054 -0.00005
|
|
3 0.00002 -0.00002 2.61179
|
|
ion 23
|
|
1 2.68589 -0.00001 0.00001
|
|
2 -0.00005 2.68565 0.00003
|
|
3 0.00004 -0.00003 2.96746
|
|
ion 24
|
|
1 2.66785 -0.00003 0.00001
|
|
2 -0.00002 2.66774 -0.00000
|
|
3 0.00001 -0.00004 2.85062
|
|
ion 25
|
|
1 2.66779 0.00000 -0.00001
|
|
2 0.00000 2.66762 -0.00004
|
|
3 0.00004 -0.00002 2.64616
|
|
ion 26
|
|
1 2.67063 0.00002 -0.00007
|
|
2 -0.00005 2.67053 -0.00004
|
|
3 -0.00000 0.00001 2.61183
|
|
ion 27
|
|
1 2.68589 -0.00000 0.00002
|
|
2 -0.00004 2.68573 -0.00002
|
|
3 0.00000 0.00001 2.96743
|
|
ion 28
|
|
1 2.66787 -0.00005 0.00002
|
|
2 -0.00005 2.66775 -0.00000
|
|
3 -0.00004 -0.00006 2.85068
|
|
ion 29
|
|
1 2.66775 0.00002 -0.00001
|
|
2 -0.00002 2.66766 0.00002
|
|
3 -0.00001 -0.00001 2.64619
|
|
ion 30
|
|
1 2.67061 -0.00005 0.00002
|
|
2 0.00002 2.67051 0.00000
|
|
3 -0.00003 -0.00002 2.61183
|
|
ion 31
|
|
1 2.68588 -0.00006 -0.00006
|
|
2 0.00000 2.68568 0.00001
|
|
3 -0.00000 -0.00004 2.96743
|
|
ion 32
|
|
1 2.66786 -0.00004 0.00003
|
|
2 -0.00006 2.66771 -0.00004
|
|
3 -0.00004 0.00007 2.85063
|
|
ion 33
|
|
1 2.66772 0.00006 0.00001
|
|
2 0.00001 2.66763 0.00003
|
|
3 0.00003 -0.00001 2.64622
|
|
ion 34
|
|
1 2.67062 -0.00002 -0.00000
|
|
2 -0.00000 2.67053 0.00002
|
|
3 0.00003 -0.00002 2.61181
|
|
ion 35
|
|
1 2.68593 -0.00005 -0.00003
|
|
2 -0.00002 2.68570 -0.00003
|
|
3 -0.00002 -0.00001 2.96747
|
|
ion 36
|
|
1 2.66792 0.00003 -0.00003
|
|
2 -0.00004 2.66772 0.00001
|
|
3 -0.00002 0.00001 2.85073
|
|
ion 37
|
|
1 2.66775 -0.00003 -0.00003
|
|
2 -0.00008 2.66759 -0.00000
|
|
3 0.00006 -0.00000 2.64622
|
|
ion 38
|
|
1 2.67066 0.00002 -0.00006
|
|
2 -0.00004 2.67049 -0.00001
|
|
3 0.00002 -0.00002 2.61184
|
|
ion 39
|
|
1 2.68592 -0.00001 0.00002
|
|
2 0.00002 2.68576 0.00002
|
|
3 0.00005 0.00003 2.96737
|
|
ion 40
|
|
1 2.66789 -0.00005 0.00004
|
|
2 -0.00003 2.66778 0.00001
|
|
3 -0.00001 0.00001 2.85070
|
|
ion 41
|
|
1 2.66777 0.00001 0.00004
|
|
2 -0.00003 2.66758 -0.00000
|
|
3 0.00008 -0.00006 2.64622
|
|
ion 42
|
|
1 2.67061 -0.00002 0.00003
|
|
2 0.00001 2.67051 -0.00002
|
|
3 0.00002 -0.00001 2.61178
|
|
ion 43
|
|
1 2.68593 -0.00006 0.00000
|
|
2 -0.00001 2.68573 0.00001
|
|
3 0.00005 0.00002 2.96740
|
|
ion 44
|
|
1 2.66789 -0.00002 0.00001
|
|
2 -0.00001 2.66773 0.00003
|
|
3 0.00004 0.00001 2.85066
|
|
ion 45
|
|
1 2.66774 -0.00001 -0.00003
|
|
2 -0.00000 2.66756 0.00003
|
|
3 0.00002 0.00005 2.64620
|
|
ion 46
|
|
1 2.67065 -0.00004 -0.00002
|
|
2 -0.00002 2.67046 0.00001
|
|
3 0.00005 0.00001 2.61180
|
|
ion 47
|
|
1 2.68587 0.00003 0.00001
|
|
2 0.00005 2.68570 0.00005
|
|
3 -0.00003 -0.00001 2.96744
|
|
ion 48
|
|
1 2.66792 -0.00007 -0.00001
|
|
2 -0.00002 2.66776 -0.00006
|
|
3 -0.00001 -0.00005 2.85070
|
|
ion 49
|
|
1 2.66771 -0.00002 -0.00002
|
|
2 0.00006 2.66761 -0.00000
|
|
3 -0.00002 0.00004 2.64619
|
|
ion 50
|
|
1 2.67060 -0.00001 0.00001
|
|
2 -0.00002 2.67050 0.00001
|
|
3 -0.00004 0.00000 2.61182
|
|
ion 51
|
|
1 2.68588 -0.00001 -0.00000
|
|
2 -0.00003 2.68568 -0.00004
|
|
3 0.00000 0.00001 2.96740
|
|
ion 52
|
|
1 2.66786 -0.00001 0.00006
|
|
2 -0.00004 2.66769 -0.00000
|
|
3 -0.00002 0.00001 2.85067
|
|
ion 53
|
|
1 2.66774 -0.00001 0.00002
|
|
2 -0.00001 2.66763 0.00001
|
|
3 -0.00002 -0.00002 2.64623
|
|
ion 54
|
|
1 2.67062 -0.00003 -0.00000
|
|
2 0.00007 2.67057 -0.00005
|
|
3 -0.00004 0.00003 2.61182
|
|
ion 55
|
|
1 2.68581 -0.00007 -0.00002
|
|
2 0.00001 2.68567 0.00003
|
|
3 -0.00007 -0.00010 2.96743
|
|
ion 56
|
|
1 2.66791 -0.00005 0.00002
|
|
2 0.00002 2.66775 -0.00003
|
|
3 -0.00001 0.00004 2.85069
|
|
ion 57
|
|
1 2.66772 -0.00003 -0.00002
|
|
2 0.00002 2.66759 0.00001
|
|
3 -0.00001 -0.00004 2.64619
|
|
ion 58
|
|
1 2.67058 -0.00007 -0.00002
|
|
2 0.00002 2.67046 -0.00005
|
|
3 -0.00004 -0.00002 2.61186
|
|
ion 59
|
|
1 2.68584 -0.00005 0.00000
|
|
2 -0.00003 2.68570 -0.00002
|
|
3 -0.00006 -0.00001 2.96743
|
|
ion 60
|
|
1 2.66789 0.00002 -0.00002
|
|
2 -0.00003 2.66771 -0.00004
|
|
3 -0.00003 0.00003 2.85073
|
|
ion 61
|
|
1 2.66776 -0.00003 -0.00000
|
|
2 -0.00004 2.66757 0.00005
|
|
3 -0.00004 0.00003 2.64621
|
|
ion 62
|
|
1 2.67064 -0.00001 0.00000
|
|
2 0.00003 2.67051 0.00001
|
|
3 -0.00001 0.00000 2.61178
|
|
ion 63
|
|
1 2.68587 -0.00005 0.00000
|
|
2 -0.00005 2.68567 0.00001
|
|
3 -0.00003 -0.00002 2.96737
|
|
ion 64
|
|
1 2.66788 -0.00003 0.00002
|
|
2 -0.00004 2.66773 -0.00002
|
|
3 -0.00003 -0.00001 2.85060
|
|
ion 65
|
|
1 -2.68318 -0.00009 -0.00008
|
|
2 -0.00002 -2.68313 -0.00008
|
|
3 0.00003 -0.00004 -2.69685
|
|
ion 66
|
|
1 -2.70763 -0.00002 0.00003
|
|
2 0.00002 -2.70762 -0.00003
|
|
3 -0.00000 -0.00001 -2.76908
|
|
ion 67
|
|
1 -2.64770 0.00006 -0.00003
|
|
2 0.00004 -2.64748 -0.00002
|
|
3 -0.00001 0.00005 -2.82094
|
|
ion 68
|
|
1 -2.65363 0.00004 -0.00006
|
|
2 -0.00003 -2.65348 -0.00002
|
|
3 0.00007 -0.00004 -2.78931
|
|
ion 69
|
|
1 -2.68320 -0.00002 0.00006
|
|
2 0.00006 -2.68311 0.00000
|
|
3 -0.00007 -0.00007 -2.69693
|
|
ion 70
|
|
1 -2.70761 0.00006 -0.00007
|
|
2 -0.00009 -2.70746 -0.00005
|
|
3 -0.00014 -0.00010 -2.76898
|
|
ion 71
|
|
1 -2.64757 -0.00001 0.00006
|
|
2 0.00006 -2.64741 -0.00004
|
|
3 0.00004 -0.00001 -2.82093
|
|
ion 72
|
|
1 -2.65375 -0.00004 -0.00004
|
|
2 0.00011 -2.65355 -0.00001
|
|
3 -0.00007 0.00000 -2.78918
|
|
ion 73
|
|
1 -2.68317 0.00007 0.00002
|
|
2 -0.00006 -2.68301 0.00007
|
|
3 -0.00008 -0.00014 -2.69681
|
|
ion 74
|
|
1 -2.70766 -0.00007 0.00003
|
|
2 -0.00002 -2.70752 -0.00002
|
|
3 -0.00001 -0.00008 -2.76891
|
|
ion 75
|
|
1 -2.64766 -0.00009 0.00004
|
|
2 -0.00001 -2.64754 -0.00001
|
|
3 0.00007 0.00002 -2.82096
|
|
ion 76
|
|
1 -2.65366 0.00003 0.00006
|
|
2 -0.00004 -2.65346 0.00005
|
|
3 0.00007 -0.00003 -2.78930
|
|
ion 77
|
|
1 -2.68319 -0.00000 -0.00000
|
|
2 0.00003 -2.68306 0.00000
|
|
3 -0.00018 0.00003 -2.69690
|
|
ion 78
|
|
1 -2.70755 0.00005 0.00003
|
|
2 0.00005 -2.70742 0.00001
|
|
3 -0.00005 0.00007 -2.76902
|
|
ion 79
|
|
1 -2.64771 -0.00001 -0.00008
|
|
2 0.00004 -2.64755 0.00003
|
|
3 0.00014 -0.00001 -2.82085
|
|
ion 80
|
|
1 -2.65368 -0.00001 0.00002
|
|
2 -0.00007 -2.65351 -0.00009
|
|
3 -0.00005 0.00009 -2.78932
|
|
ion 81
|
|
1 -2.68316 0.00008 0.00008
|
|
2 -0.00008 -2.68298 0.00005
|
|
3 0.00007 -0.00001 -2.69687
|
|
ion 82
|
|
1 -2.70768 0.00002 0.00003
|
|
2 0.00003 -2.70755 -0.00003
|
|
3 0.00006 0.00004 -2.76904
|
|
ion 83
|
|
1 -2.64756 -0.00006 0.00002
|
|
2 0.00005 -2.64748 -0.00005
|
|
3 -0.00004 0.00012 -2.82086
|
|
ion 84
|
|
1 -2.65360 0.00002 -0.00000
|
|
2 0.00006 -2.65348 0.00007
|
|
3 -0.00005 -0.00004 -2.78936
|
|
ion 85
|
|
1 -2.68331 -0.00007 0.00003
|
|
2 -0.00007 -2.68304 0.00002
|
|
3 -0.00011 -0.00003 -2.69686
|
|
ion 86
|
|
1 -2.70761 -0.00008 0.00008
|
|
2 0.00012 -2.70754 0.00002
|
|
3 -0.00005 0.00002 -2.76911
|
|
ion 87
|
|
1 -2.64766 0.00004 0.00006
|
|
2 0.00005 -2.64755 0.00001
|
|
3 0.00000 -0.00006 -2.82095
|
|
ion 88
|
|
1 -2.65375 0.00001 0.00007
|
|
2 0.00009 -2.65351 -0.00000
|
|
3 -0.00001 0.00001 -2.78937
|
|
ion 89
|
|
1 -2.68317 0.00002 -0.00004
|
|
2 -0.00009 -2.68292 -0.00001
|
|
3 0.00007 -0.00005 -2.69683
|
|
ion 90
|
|
1 -2.70763 0.00008 -0.00007
|
|
2 0.00002 -2.70752 -0.00001
|
|
3 0.00016 0.00002 -2.76894
|
|
ion 91
|
|
1 -2.64761 -0.00001 -0.00009
|
|
2 0.00002 -2.64750 -0.00004
|
|
3 0.00004 -0.00002 -2.82092
|
|
ion 92
|
|
1 -2.65368 0.00008 -0.00003
|
|
2 0.00002 -2.65351 0.00006
|
|
3 0.00005 -0.00005 -2.78935
|
|
ion 93
|
|
1 -2.68319 0.00007 0.00005
|
|
2 0.00003 -2.68306 0.00005
|
|
3 0.00005 0.00005 -2.69685
|
|
ion 94
|
|
1 -2.70761 -0.00008 0.00003
|
|
2 0.00004 -2.70759 0.00006
|
|
3 -0.00005 -0.00002 -2.76908
|
|
ion 95
|
|
1 -2.64760 0.00005 0.00003
|
|
2 0.00005 -2.64746 0.00005
|
|
3 0.00001 -0.00005 -2.82095
|
|
ion 96
|
|
1 -2.65376 0.00009 -0.00004
|
|
2 -0.00003 -2.65347 0.00003
|
|
3 -0.00008 0.00006 -2.78932
|
|
ion 97
|
|
1 -2.68321 0.00008 -0.00015
|
|
2 0.00004 -2.68302 -0.00003
|
|
3 0.00005 -0.00001 -2.69685
|
|
ion 98
|
|
1 -2.70760 0.00006 0.00004
|
|
2 0.00007 -2.70755 -0.00003
|
|
3 0.00007 0.00001 -2.76902
|
|
ion 99
|
|
1 -2.64764 0.00018 -0.00001
|
|
2 -0.00001 -2.64746 0.00009
|
|
3 0.00007 -0.00001 -2.82090
|
|
ion 100
|
|
1 -2.65364 0.00005 -0.00005
|
|
2 -0.00006 -2.65350 -0.00006
|
|
3 0.00002 0.00002 -2.78928
|
|
ion 101
|
|
1 -2.68328 0.00008 0.00001
|
|
2 0.00009 -2.68296 -0.00005
|
|
3 -0.00001 -0.00005 -2.69702
|
|
ion 102
|
|
1 -2.70762 0.00008 -0.00003
|
|
2 -0.00001 -2.70756 0.00001
|
|
3 -0.00002 -0.00006 -2.76893
|
|
ion 103
|
|
1 -2.64757 0.00008 0.00002
|
|
2 0.00014 -2.64739 -0.00010
|
|
3 0.00019 0.00014 -2.82086
|
|
ion 104
|
|
1 -2.65369 -0.00001 -0.00004
|
|
2 0.00010 -2.65347 -0.00005
|
|
3 -0.00003 -0.00001 -2.78928
|
|
ion 105
|
|
1 -2.68311 0.00008 -0.00009
|
|
2 -0.00001 -2.68299 0.00002
|
|
3 0.00009 -0.00005 -2.69673
|
|
ion 106
|
|
1 -2.70764 0.00002 0.00003
|
|
2 0.00002 -2.70755 0.00008
|
|
3 0.00002 -0.00002 -2.76902
|
|
ion 107
|
|
1 -2.64763 0.00000 0.00001
|
|
2 -0.00010 -2.64741 -0.00010
|
|
3 0.00013 0.00007 -2.82095
|
|
ion 108
|
|
1 -2.65368 -0.00004 0.00002
|
|
2 0.00000 -2.65350 -0.00000
|
|
3 0.00003 -0.00002 -2.78940
|
|
ion 109
|
|
1 -2.68316 0.00002 0.00001
|
|
2 0.00001 -2.68299 -0.00003
|
|
3 -0.00001 0.00004 -2.69686
|
|
ion 110
|
|
1 -2.70759 0.00014 0.00000
|
|
2 -0.00006 -2.70750 0.00000
|
|
3 0.00001 -0.00001 -2.76899
|
|
ion 111
|
|
1 -2.64766 0.00007 -0.00001
|
|
2 0.00009 -2.64757 0.00002
|
|
3 0.00008 -0.00003 -2.82096
|
|
ion 112
|
|
1 -2.65363 0.00003 0.00004
|
|
2 -0.00000 -2.65344 -0.00002
|
|
3 -0.00013 0.00004 -2.78934
|
|
ion 113
|
|
1 -2.68313 0.00007 0.00010
|
|
2 -0.00001 -2.68292 0.00005
|
|
3 0.00005 0.00005 -2.69677
|
|
ion 114
|
|
1 -2.70761 0.00010 0.00001
|
|
2 0.00002 -2.70752 -0.00002
|
|
3 0.00008 0.00026 -2.76892
|
|
ion 115
|
|
1 -2.64756 -0.00009 -0.00005
|
|
2 0.00003 -2.64750 0.00003
|
|
3 0.00009 0.00004 -2.82088
|
|
ion 116
|
|
1 -2.65376 0.00004 0.00002
|
|
2 -0.00012 -2.65347 0.00004
|
|
3 -0.00008 0.00001 -2.78935
|
|
ion 117
|
|
1 -2.68319 -0.00002 -0.00004
|
|
2 0.00011 -2.68296 0.00000
|
|
3 0.00006 0.00010 -2.69684
|
|
ion 118
|
|
1 -2.70755 -0.00001 0.00010
|
|
2 0.00010 -2.70748 -0.00002
|
|
3 -0.00003 0.00004 -2.76911
|
|
ion 119
|
|
1 -2.64782 0.00008 -0.00001
|
|
2 0.00011 -2.64766 -0.00005
|
|
3 -0.00005 -0.00007 -2.82105
|
|
ion 120
|
|
1 -2.65367 -0.00010 0.00007
|
|
2 0.00009 -2.65355 0.00006
|
|
3 -0.00002 0.00000 -2.78923
|
|
ion 121
|
|
1 -2.68322 -0.00007 0.00003
|
|
2 -0.00008 -2.68302 0.00001
|
|
3 0.00006 -0.00003 -2.69683
|
|
ion 122
|
|
1 -2.70763 -0.00004 0.00000
|
|
2 -0.00004 -2.70755 0.00001
|
|
3 0.00004 0.00005 -2.76905
|
|
ion 123
|
|
1 -2.64764 0.00016 0.00004
|
|
2 0.00001 -2.64764 -0.00005
|
|
3 -0.00004 0.00010 -2.82089
|
|
ion 124
|
|
1 -2.65366 -0.00002 0.00000
|
|
2 -0.00005 -2.65348 0.00007
|
|
3 0.00003 -0.00004 -2.78929
|
|
ion 125
|
|
1 -2.68317 0.00003 -0.00009
|
|
2 0.00009 -2.68301 0.00007
|
|
3 -0.00004 0.00002 -2.69690
|
|
ion 126
|
|
1 -2.70757 0.00005 0.00003
|
|
2 0.00002 -2.70749 0.00004
|
|
3 -0.00006 0.00004 -2.76905
|
|
ion 127
|
|
1 -2.64763 0.00001 0.00004
|
|
2 0.00010 -2.64746 0.00005
|
|
3 -0.00006 -0.00004 -2.82100
|
|
ion 128
|
|
1 -2.65372 0.00001 -0.00008
|
|
2 -0.00001 -2.65348 0.00007
|
|
3 -0.00014 0.00003 -2.78936
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 11660.5511: real time 11677.1850
|
|
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): 11699.825
|
|
User time (sec): 11549.965
|
|
System time (sec): 149.860
|
|
Elapsed time (sec): 11717.063
|
|
|
|
Maximum memory used (kb): 11818028.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24816800
|
|
Major page faults: 0
|
|
Voluntary context switches: 219576
|