10714 lines
436 KiBLFS
Plaintext
10714 lines
436 KiBLFS
Plaintext
vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
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executed on LinuxNV date 2024.11.24 02:22:48
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running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
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distrk: each k-point on 1 cores, 1 groups
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distr: one band on NCORE= 1 cores, 1 groups
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OpenACC runtime initialized ... 1 GPUs detected
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--------------------------------------------------------------------------------------------------------
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INCAR:
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LWAVE = F
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LCHARG = F
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LELF = F
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LEPSILON = T
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LCALCEPS = F
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PREC = Accurate
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EDIFF = 1E-9
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ISIF = 3
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IBRION = -1
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ISMEAR = 0
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VOSKOWN = 1
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ISYM = 0
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LREAL = F
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POTCAR: PAW_PBE Si 05Jan2001
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POTCAR: PAW_PBE C 08Apr2002
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POTCAR: PAW_PBE Si 05Jan2001
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VRHFIN =Si: s2p2
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LEXCH = PE
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EATOM = 103.0669 eV, 7.5752 Ry
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TITEL = PAW_PBE Si 05Jan2001
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.500 partial core radius
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POMASS = 28.085; ZVAL = 4.000 mass and valenz
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RCORE = 1.900 outmost cutoff radius
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RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
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ENMAX = 245.345; ENMIN = 184.009 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 322.069
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DEXC = 0.000
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RMAX = 1.950 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.993 radius for radial grids
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RDEPT = 1.837 core radius for aug-charge
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Atomic configuration
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6 entries
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n l j E occ.
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1 0 0.50 -1785.8828 2.0000
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2 0 0.50 -139.4969 2.0000
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2 1 1.50 -95.5546 6.0000
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3 0 0.50 -10.8127 2.0000
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3 1 0.50 -4.0811 2.0000
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3 2 1.50 -4.0817 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -10.8127223 23 1.900
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0 -7.6451159 23 1.900
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1 -4.0811372 23 1.900
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1 2.4879257 23 1.900
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2 -4.0817478 7 1.900
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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POTCAR: PAW_PBE C 08Apr2002
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VRHFIN =C: s2p2
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LEXCH = PE
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EATOM = 147.1560 eV, 10.8157 Ry
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TITEL = PAW_PBE C 08Apr2002
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.200 partial core radius
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POMASS = 12.011; ZVAL = 4.000 mass and valenz
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RCORE = 1.500 outmost cutoff radius
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RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
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ENMAX = 400.000; ENMIN = 300.000 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 644.873
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DEXC = 0.000
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RMAX = 1.529 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.501 radius for radial grids
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RDEPT = 1.300 core radius for aug-charge
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Atomic configuration
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4 entries
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n l j E occ.
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1 0 0.50 -273.3789 2.0000
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2 0 0.50 -13.7508 2.0000
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2 1 0.50 -5.2854 2.0000
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3 2 1.50 -5.4423 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -13.7508458 23 1.200
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0 -8.2022199 23 1.200
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1 -5.2854383 23 1.500
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1 34.0145650 23 1.500
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2 -5.4423304 7 1.500
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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-----------------------------------------------------------------------------
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| ----> ADVICE to this user running VASP <---- |
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| You have a (more or less) 'large supercell' and for larger cells it |
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| might be more efficient to use real-space projection operators. |
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| Therefore, try LREAL= Auto in the INCAR file. |
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| Mind: For very accurate calculation, you might also keep the |
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| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
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-----------------------------------------------------------------------------
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PAW_PBE Si 05Jan2001 :
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energy of atom 1 EATOM= -103.0669
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kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
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PAW_PBE C 08Apr2002 :
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energy of atom 2 EATOM= -147.1560
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kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
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POSCAR: some random comment to make VASP happy
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positions in direct lattice
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No initial velocities read in
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exchange correlation table for LEXCH = 8
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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VTST: version 4.1, (05/19/21)
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CHAIN: initializing optimizer
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OPT: Using VASP Dynamics algorithm
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CHAIN: Read ICHAIN 0
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POSCAR: some random comment to make VASP happy
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positions in direct lattice
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No initial velocities read in
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.125 0.083 0.250- 71 1.90 67 1.90 83 1.90 65 1.90 8 3.08 4 3.08 20 3.08 13 3.09
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29 3.09 21 3.09 5 3.09 17 3.09 49 3.09 7 3.09 3 3.09 19 3.09
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2 0.125 0.417 0.749- 76 1.88 92 1.88 72 1.88 66 1.90 6 3.09 14 3.09 22 3.09 30 3.09
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18 3.09 50 3.09 12 3.10 28 3.10 8 3.10 27 3.10 11 3.10 7 3.10
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3 0.000 0.000 0.000- 67 1.87 74 1.89 122 1.89 70 1.89 7 3.09 15 3.09 55 3.09 63 3.09
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19 3.09 51 3.09 13 3.09 49 3.09 1 3.09 58 3.10 10 3.10 6 3.10
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4 0.000 0.000 0.499- 65 1.89 113 1.89 77 1.89 68 1.92 13 3.08 1 3.08 49 3.08 8 3.09
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56 3.09 16 3.09 64 3.09 20 3.09 52 3.09 58 3.10 10 3.10 6 3.10
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5 0.000 0.333 0.250- 75 1.90 71 1.90 119 1.90 69 1.90 12 3.08 8 3.08 56 3.08 9 3.09
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57 3.09 1 3.09 49 3.09 21 3.09 53 3.09 11 3.09 7 3.09 55 3.09
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6 0.000 0.167 0.749- 72 1.88 120 1.88 68 1.88 70 1.90 2 3.09 10 3.09 50 3.09 58 3.09
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54 3.09 22 3.09 56 3.10 8 3.10 4 3.10 7 3.10 55 3.10 3 3.10
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7 0.125 0.250 0.000- 71 1.87 70 1.89 86 1.89 66 1.89 3 3.09 11 3.09 19 3.09 27 3.09
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23 3.09 55 3.09 1 3.09 21 3.09 5 3.09 22 3.10 6 3.10 2 3.10
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8 0.125 0.250 0.499- 65 1.89 69 1.89 85 1.89 72 1.92 1 3.08 5 3.08 21 3.08 20 3.09
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4 3.09 12 3.09 28 3.09 24 3.09 56 3.09 22 3.10 6 3.10 2 3.10
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9 0.125 0.583 0.250- 79 1.90 75 1.90 91 1.90 73 1.90 16 3.08 12 3.08 28 3.08 5 3.09
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21 3.09 13 3.09 29 3.09 25 3.09 57 3.09 15 3.09 27 3.09 11 3.09
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10 0.125 0.917 0.749- 68 1.88 84 1.88 80 1.88 74 1.90 6 3.09 14 3.09 22 3.09 30 3.09
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26 3.09 58 3.09 4 3.10 20 3.10 16 3.10 19 3.10 3 3.10 15 3.10
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11 0.000 0.500 0.000- 75 1.87 66 1.89 114 1.89 78 1.89 7 3.09 15 3.09 55 3.09 63 3.09
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59 3.09 27 3.09 5 3.09 9 3.09 57 3.09 2 3.10 50 3.10 14 3.10
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12 0.000 0.500 0.499- 73 1.89 121 1.89 69 1.89 76 1.92 5 3.08 9 3.08 57 3.08 16 3.09
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56 3.09 8 3.09 64 3.09 60 3.09 28 3.09 2 3.10 50 3.10 14 3.10
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13 0.000 0.833 0.250- 67 1.90 79 1.90 127 1.90 77 1.90 4 3.08 16 3.08 64 3.08 49 3.09
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1 3.09 57 3.09 9 3.09 61 3.09 29 3.09 3 3.09 63 3.09 15 3.09
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14 0.000 0.667 0.749- 80 1.88 128 1.88 76 1.88 78 1.90 2 3.09 10 3.09 50 3.09 58 3.09
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30 3.09 62 3.09 16 3.10 64 3.10 12 3.10 63 3.10 15 3.10 11 3.10
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15 0.125 0.750 0.000- 79 1.87 78 1.89 94 1.89 74 1.89 3 3.09 11 3.09 19 3.09 27 3.09
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31 3.09 63 3.09 9 3.09 13 3.09 29 3.09 14 3.10 30 3.10 10 3.10
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16 0.125 0.750 0.499- 77 1.89 93 1.89 73 1.89 80 1.92 9 3.08 13 3.08 29 3.08 28 3.09
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12 3.09 4 3.09 20 3.09 32 3.09 64 3.09 14 3.10 30 3.10 10 3.10
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17 0.375 0.083 0.250- 87 1.90 83 1.90 99 1.90 81 1.90 24 3.08 20 3.08 36 3.08 29 3.09
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45 3.09 37 3.09 21 3.09 33 3.09 1 3.09 23 3.09 35 3.09 19 3.09
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18 0.375 0.417 0.749- 92 1.88 108 1.88 88 1.88 82 1.90 22 3.09 30 3.09 38 3.09 46 3.09
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2 3.09 34 3.09 44 3.10 28 3.10 24 3.10 27 3.10 43 3.10 23 3.10
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19 0.250 0.000 0.000- 83 1.87 74 1.89 90 1.89 86 1.89 7 3.09 15 3.09 23 3.09 31 3.09
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3 3.09 35 3.09 29 3.09 1 3.09 17 3.09 26 3.10 10 3.10 22 3.10
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20 0.250 0.000 0.499- 65 1.89 81 1.89 93 1.89 84 1.92 29 3.08 17 3.08 1 3.08 24 3.09
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8 3.09 16 3.09 32 3.09 4 3.09 36 3.09 26 3.10 10 3.10 22 3.10
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21 0.250 0.333 0.250- 91 1.90 87 1.90 71 1.90 85 1.90 28 3.08 24 3.08 8 3.08 25 3.09
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9 3.09 17 3.09 1 3.09 5 3.09 37 3.09 27 3.09 23 3.09 7 3.09
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22 0.250 0.167 0.749- 72 1.88 88 1.88 84 1.88 86 1.90 2 3.09 10 3.09 18 3.09 26 3.09
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6 3.09 38 3.09 8 3.10 24 3.10 20 3.10 23 3.10 7 3.10 19 3.10
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23 0.375 0.250 0.000- 87 1.87 86 1.89 102 1.89 82 1.89 19 3.09 27 3.09 35 3.09 43 3.09
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39 3.09 7 3.09 17 3.09 21 3.09 37 3.09 22 3.10 38 3.10 18 3.10
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24 0.375 0.250 0.499- 81 1.89 85 1.89 101 1.89 88 1.92 17 3.08 21 3.08 37 3.08 36 3.09
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20 3.09 28 3.09 44 3.09 40 3.09 8 3.09 22 3.10 38 3.10 18 3.10
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25 0.375 0.583 0.250- 95 1.90 91 1.90 107 1.90 89 1.90 32 3.08 28 3.08 44 3.08 21 3.09
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37 3.09 29 3.09 45 3.09 9 3.09 41 3.09 31 3.09 27 3.09 43 3.09
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26 0.375 0.917 0.749- 84 1.88 100 1.88 96 1.88 90 1.90 22 3.09 30 3.09 38 3.09 46 3.09
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42 3.09 10 3.09 36 3.10 20 3.10 32 3.10 19 3.10 35 3.10 31 3.10
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27 0.250 0.500 0.000- 91 1.87 82 1.89 66 1.89 94 1.89 7 3.09 15 3.09 23 3.09 31 3.09
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11 3.09 43 3.09 21 3.09 9 3.09 25 3.09 18 3.10 2 3.10 30 3.10
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28 0.250 0.500 0.499- 73 1.89 89 1.89 85 1.89 92 1.92 21 3.08 9 3.08 25 3.08 8 3.09
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24 3.09 16 3.09 32 3.09 12 3.09 44 3.09 18 3.10 2 3.10 30 3.10
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29 0.250 0.833 0.250- 83 1.90 79 1.90 95 1.90 93 1.90 20 3.08 16 3.08 32 3.08 1 3.09
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17 3.09 25 3.09 9 3.09 13 3.09 45 3.09 19 3.09 15 3.09 31 3.09
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30 0.250 0.667 0.749- 80 1.88 96 1.88 92 1.88 94 1.90 2 3.09 10 3.09 18 3.09 26 3.09
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14 3.09 46 3.09 32 3.10 16 3.10 28 3.10 15 3.10 31 3.10 27 3.10
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31 0.375 0.750 0.000- 95 1.87 94 1.89 110 1.89 90 1.89 19 3.09 27 3.09 35 3.09 43 3.09
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15 3.09 47 3.09 25 3.09 45 3.09 29 3.09 46 3.10 30 3.10 26 3.10
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32 0.375 0.750 0.499- 93 1.89 109 1.89 89 1.89 96 1.92 25 3.08 29 3.08 45 3.08 44 3.09
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28 3.09 20 3.09 36 3.09 16 3.09 48 3.09 46 3.10 30 3.10 26 3.10
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33 0.625 0.083 0.250- 103 1.90 99 1.90 115 1.90 97 1.90 40 3.08 36 3.08 52 3.08 45 3.09
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61 3.09 53 3.09 37 3.09 49 3.09 17 3.09 39 3.09 51 3.09 35 3.09
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34 0.625 0.417 0.749- 108 1.88 124 1.88 104 1.88 98 1.90 38 3.09 46 3.09 54 3.09 62 3.09
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18 3.09 50 3.09 60 3.10 44 3.10 40 3.10 43 3.10 59 3.10 39 3.10
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35 0.500 0.000 0.000- 99 1.87 90 1.89 106 1.89 102 1.89 23 3.09 31 3.09 39 3.09 47 3.09
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19 3.09 51 3.09 45 3.09 17 3.09 33 3.09 42 3.10 26 3.10 38 3.10
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36 0.500 0.000 0.499- 81 1.89 97 1.89 109 1.89 100 1.92 45 3.08 33 3.08 17 3.08 40 3.09
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24 3.09 32 3.09 48 3.09 20 3.09 52 3.09 42 3.10 26 3.10 38 3.10
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37 0.500 0.333 0.250- 107 1.90 103 1.90 87 1.90 101 1.90 44 3.08 40 3.08 24 3.08 41 3.09
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25 3.09 33 3.09 17 3.09 21 3.09 53 3.09 43 3.09 39 3.09 23 3.09
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38 0.500 0.167 0.749- 88 1.88 104 1.88 100 1.88 102 1.90 18 3.09 26 3.09 34 3.09 42 3.09
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22 3.09 54 3.09 24 3.10 40 3.10 36 3.10 39 3.10 23 3.10 35 3.10
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39 0.625 0.250 0.000- 103 1.87 102 1.89 118 1.89 98 1.89 35 3.09 43 3.09 51 3.09 59 3.09
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55 3.09 23 3.09 33 3.09 37 3.09 53 3.09 38 3.10 54 3.10 34 3.10
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40 0.625 0.250 0.499- 97 1.89 101 1.89 117 1.89 104 1.92 33 3.08 37 3.08 53 3.08 52 3.09
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36 3.09 44 3.09 60 3.09 56 3.09 24 3.09 38 3.10 54 3.10 34 3.10
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41 0.625 0.583 0.250- 111 1.90 107 1.90 123 1.90 105 1.90 48 3.08 44 3.08 60 3.08 37 3.09
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53 3.09 45 3.09 61 3.09 25 3.09 57 3.09 47 3.09 43 3.09 59 3.09
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42 0.625 0.917 0.749- 100 1.88 116 1.88 112 1.88 106 1.90 38 3.09 46 3.09 54 3.09 62 3.09
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58 3.09 26 3.09 52 3.10 36 3.10 48 3.10 35 3.10 51 3.10 47 3.10
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43 0.500 0.500 0.000- 107 1.87 98 1.89 82 1.89 110 1.89 23 3.09 31 3.09 39 3.09 47 3.09
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27 3.09 59 3.09 37 3.09 25 3.09 41 3.09 34 3.10 18 3.10 46 3.10
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44 0.500 0.500 0.499- 89 1.89 105 1.89 101 1.89 108 1.92 37 3.08 25 3.08 41 3.08 24 3.09
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40 3.09 32 3.09 48 3.09 28 3.09 60 3.09 34 3.10 18 3.10 46 3.10
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45 0.500 0.833 0.250- 99 1.90 95 1.90 111 1.90 109 1.90 36 3.08 32 3.08 48 3.08 17 3.09
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33 3.09 41 3.09 25 3.09 29 3.09 61 3.09 35 3.09 31 3.09 47 3.09
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46 0.500 0.667 0.749- 96 1.88 112 1.88 108 1.88 110 1.90 18 3.09 26 3.09 34 3.09 42 3.09
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30 3.09 62 3.09 48 3.10 32 3.10 44 3.10 31 3.10 47 3.10 43 3.10
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47 0.625 0.750 0.000- 111 1.87 110 1.89 126 1.89 106 1.89 35 3.09 43 3.09 51 3.09 59 3.09
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31 3.09 63 3.09 41 3.09 61 3.09 45 3.09 62 3.10 46 3.10 42 3.10
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48 0.625 0.750 0.499- 109 1.89 125 1.89 105 1.89 112 1.92 41 3.08 45 3.08 61 3.08 60 3.09
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44 3.09 36 3.09 52 3.09 32 3.09 64 3.09 62 3.10 46 3.10 42 3.10
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49 0.875 0.083 0.250- 119 1.90 115 1.90 67 1.90 113 1.90 56 3.08 52 3.08 4 3.08 13 3.09
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61 3.09 5 3.09 53 3.09 1 3.09 33 3.09 55 3.09 51 3.09 3 3.09
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50 0.875 0.417 0.749- 76 1.88 124 1.88 120 1.88 114 1.90 6 3.09 14 3.09 54 3.09 62 3.09
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2 3.09 34 3.09 60 3.10 12 3.10 56 3.10 11 3.10 59 3.10 55 3.10
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51 0.750 0.000 0.000- 115 1.87 106 1.89 122 1.89 118 1.89 39 3.09 47 3.09 55 3.09 63 3.09
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3 3.09 35 3.09 61 3.09 49 3.09 33 3.09 42 3.10 58 3.10 54 3.10
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52 0.750 0.000 0.499- 97 1.89 113 1.89 125 1.89 116 1.92 61 3.08 49 3.08 33 3.08 56 3.09
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40 3.09 48 3.09 64 3.09 4 3.09 36 3.09 42 3.10 58 3.10 54 3.10
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53 0.750 0.333 0.250- 123 1.90 119 1.90 103 1.90 117 1.90 60 3.08 56 3.08 40 3.08 57 3.09
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41 3.09 49 3.09 33 3.09 5 3.09 37 3.09 59 3.09 39 3.09 55 3.09
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54 0.750 0.167 0.749- 104 1.88 120 1.88 116 1.88 118 1.90 34 3.09 42 3.09 50 3.09 58 3.09
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38 3.09 6 3.09 56 3.10 40 3.10 52 3.10 39 3.10 55 3.10 51 3.10
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55 0.875 0.250 0.000- 119 1.87 118 1.89 70 1.89 114 1.89 3 3.09 11 3.09 51 3.09 59 3.09
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7 3.09 39 3.09 49 3.09 53 3.09 5 3.09 54 3.10 6 3.10 50 3.10
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56 0.875 0.250 0.499- 113 1.89 69 1.89 117 1.89 120 1.92 49 3.08 5 3.08 53 3.08 52 3.09
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4 3.09 12 3.09 60 3.09 8 3.09 40 3.09 54 3.10 6 3.10 50 3.10
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57 0.875 0.583 0.250- 127 1.90 123 1.90 75 1.90 121 1.90 64 3.08 60 3.08 12 3.08 53 3.09
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5 3.09 61 3.09 13 3.09 9 3.09 41 3.09 63 3.09 11 3.09 59 3.09
|
|
58 0.875 0.917 0.749- 68 1.88 116 1.88 128 1.88 122 1.90 6 3.09 14 3.09 54 3.09 62 3.09
|
|
10 3.09 42 3.09 4 3.10 52 3.10 64 3.10 3 3.10 51 3.10 63 3.10
|
|
59 0.750 0.500 0.000- 123 1.87 114 1.89 98 1.89 126 1.89 39 3.09 47 3.09 55 3.09 63 3.09
|
|
43 3.09 11 3.09 53 3.09 57 3.09 41 3.09 34 3.10 50 3.10 62 3.10
|
|
60 0.750 0.500 0.499- 105 1.89 121 1.89 117 1.89 124 1.92 53 3.08 41 3.08 57 3.08 40 3.09
|
|
56 3.09 48 3.09 64 3.09 44 3.09 12 3.09 34 3.10 50 3.10 62 3.10
|
|
61 0.750 0.833 0.250- 115 1.90 111 1.90 127 1.90 125 1.90 52 3.08 48 3.08 64 3.08 33 3.09
|
|
49 3.09 57 3.09 41 3.09 45 3.09 13 3.09 51 3.09 63 3.09 47 3.09
|
|
62 0.750 0.667 0.749- 112 1.88 128 1.88 124 1.88 126 1.90 34 3.09 42 3.09 50 3.09 58 3.09
|
|
14 3.09 46 3.09 48 3.10 64 3.10 60 3.10 63 3.10 47 3.10 59 3.10
|
|
63 0.875 0.750 0.000- 127 1.87 126 1.89 78 1.89 122 1.89 3 3.09 11 3.09 51 3.09 59 3.09
|
|
15 3.09 47 3.09 57 3.09 13 3.09 61 3.09 14 3.10 62 3.10 58 3.10
|
|
64 0.875 0.750 0.499- 77 1.89 125 1.89 121 1.89 128 1.92 57 3.08 13 3.08 61 3.08 60 3.09
|
|
12 3.09 52 3.09 4 3.09 16 3.09 48 3.09 14 3.10 62 3.10 58 3.10
|
|
65 0.125 0.083 0.438- 8 1.89 4 1.89 20 1.89 1 1.90
|
|
66 0.125 0.417 0.937- 11 1.89 27 1.89 7 1.89 2 1.90
|
|
67 0.000 0.000 0.185- 3 1.87 13 1.90 1 1.90 49 1.90
|
|
68 0.000 1.000 0.689- 10 1.88 58 1.88 6 1.88 4 1.92
|
|
69 0.000 0.333 0.438- 8 1.89 56 1.89 12 1.89 5 1.90
|
|
70 0.000 0.167 0.937- 7 1.89 55 1.89 3 1.89 6 1.90
|
|
71 0.125 0.250 0.185- 7 1.87 1 1.90 5 1.90 21 1.90
|
|
72 0.125 0.250 0.689- 6 1.88 22 1.88 2 1.88 8 1.92
|
|
73 0.125 0.583 0.438- 12 1.89 28 1.89 16 1.89 9 1.90
|
|
74 0.125 0.917 0.937- 3 1.89 19 1.89 15 1.89 10 1.90
|
|
75 0.000 0.500 0.185- 11 1.87 5 1.90 9 1.90 57 1.90
|
|
76 0.000 0.500 0.689- 2 1.88 50 1.88 14 1.88 12 1.92
|
|
77 0.000 0.833 0.438- 16 1.89 64 1.89 4 1.89 13 1.90
|
|
78 0.000 0.667 0.937- 15 1.89 63 1.89 11 1.89 14 1.90
|
|
79 0.125 0.750 0.185- 15 1.87 9 1.90 13 1.90 29 1.90
|
|
80 0.125 0.750 0.689- 14 1.88 30 1.88 10 1.88 16 1.92
|
|
81 0.375 0.083 0.438- 24 1.89 20 1.89 36 1.89 17 1.90
|
|
82 0.375 0.417 0.937- 27 1.89 43 1.89 23 1.89 18 1.90
|
|
83 0.250 0.000 0.185- 19 1.87 29 1.90 1 1.90 17 1.90
|
|
84 0.250 1.000 0.689- 10 1.88 26 1.88 22 1.88 20 1.92
|
|
85 0.250 0.333 0.438- 8 1.89 24 1.89 28 1.89 21 1.90
|
|
86 0.250 0.167 0.937- 7 1.89 23 1.89 19 1.89 22 1.90
|
|
87 0.375 0.250 0.185- 23 1.87 17 1.90 21 1.90 37 1.90
|
|
88 0.375 0.250 0.689- 22 1.88 38 1.88 18 1.88 24 1.92
|
|
89 0.375 0.583 0.438- 28 1.89 44 1.89 32 1.89 25 1.90
|
|
90 0.375 0.917 0.937- 19 1.89 35 1.89 31 1.89 26 1.90
|
|
91 0.250 0.500 0.185- 27 1.87 21 1.90 25 1.90 9 1.90
|
|
92 0.250 0.500 0.689- 2 1.88 18 1.88 30 1.88 28 1.92
|
|
93 0.250 0.833 0.438- 16 1.89 32 1.89 20 1.89 29 1.90
|
|
94 0.250 0.667 0.937- 15 1.89 31 1.89 27 1.89 30 1.90
|
|
95 0.375 0.750 0.185- 31 1.87 25 1.90 29 1.90 45 1.90
|
|
96 0.375 0.750 0.689- 30 1.88 46 1.88 26 1.88 32 1.92
|
|
97 0.625 0.083 0.438- 40 1.89 36 1.89 52 1.89 33 1.90
|
|
98 0.625 0.417 0.937- 43 1.89 59 1.89 39 1.89 34 1.90
|
|
99 0.500 0.000 0.185- 35 1.87 45 1.90 17 1.90 33 1.90
|
|
100 0.500 1.000 0.689- 26 1.88 42 1.88 38 1.88 36 1.92
|
|
101 0.500 0.333 0.438- 24 1.89 40 1.89 44 1.89 37 1.90
|
|
102 0.500 0.167 0.937- 23 1.89 39 1.89 35 1.89 38 1.90
|
|
103 0.625 0.250 0.185- 39 1.87 33 1.90 37 1.90 53 1.90
|
|
104 0.625 0.250 0.689- 38 1.88 54 1.88 34 1.88 40 1.92
|
|
105 0.625 0.583 0.438- 44 1.89 60 1.89 48 1.89 41 1.90
|
|
106 0.625 0.917 0.937- 35 1.89 51 1.89 47 1.89 42 1.90
|
|
107 0.500 0.500 0.185- 43 1.87 37 1.90 41 1.90 25 1.90
|
|
108 0.500 0.500 0.689- 18 1.88 34 1.88 46 1.88 44 1.92
|
|
109 0.500 0.833 0.438- 32 1.89 48 1.89 36 1.89 45 1.90
|
|
110 0.500 0.667 0.937- 31 1.89 47 1.89 43 1.89 46 1.90
|
|
111 0.625 0.750 0.185- 47 1.87 41 1.90 45 1.90 61 1.90
|
|
112 0.625 0.750 0.689- 46 1.88 62 1.88 42 1.88 48 1.92
|
|
113 0.875 0.083 0.438- 56 1.89 52 1.89 4 1.89 49 1.90
|
|
114 0.875 0.417 0.937- 11 1.89 59 1.89 55 1.89 50 1.90
|
|
115 0.750 0.000 0.185- 51 1.87 61 1.90 33 1.90 49 1.90
|
|
116 0.750 1.000 0.689- 42 1.88 58 1.88 54 1.88 52 1.92
|
|
117 0.750 0.333 0.438- 40 1.89 56 1.89 60 1.89 53 1.90
|
|
118 0.750 0.167 0.937- 39 1.89 55 1.89 51 1.89 54 1.90
|
|
119 0.875 0.250 0.185- 55 1.87 49 1.90 53 1.90 5 1.90
|
|
120 0.875 0.250 0.689- 6 1.88 54 1.88 50 1.88 56 1.92
|
|
121 0.875 0.583 0.438- 12 1.89 60 1.89 64 1.89 57 1.90
|
|
122 0.875 0.917 0.937- 3 1.89 51 1.89 63 1.89 58 1.90
|
|
123 0.750 0.500 0.185- 59 1.87 53 1.90 57 1.90 41 1.90
|
|
124 0.750 0.500 0.689- 34 1.88 50 1.88 62 1.88 60 1.92
|
|
125 0.750 0.833 0.438- 48 1.89 64 1.89 52 1.89 61 1.90
|
|
126 0.750 0.667 0.937- 47 1.89 63 1.89 59 1.89 62 1.90
|
|
127 0.875 0.750 0.185- 63 1.87 57 1.90 61 1.90 13 1.90
|
|
128 0.875 0.750 0.689- 14 1.88 62 1.88 58 1.88 64 1.92
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.125000000 0.083333600 0.250320000
|
|
0.125000000 0.416667000 0.749490000
|
|
0.000000000 0.000000000 0.000480000
|
|
0.000000000 0.000000152 0.499221000
|
|
0.000000000 0.333334000 0.250320000
|
|
0.000000000 0.166667000 0.749490000
|
|
0.125000000 0.250000000 0.000480000
|
|
0.125000000 0.250000000 0.499221000
|
|
0.125000000 0.583334000 0.250320000
|
|
0.125000000 0.916667000 0.749490000
|
|
0.000000000 0.500000000 0.000480000
|
|
0.000000000 0.500000000 0.499221000
|
|
0.000000000 0.833334000 0.250320000
|
|
0.000000000 0.666667000 0.749490000
|
|
0.125000000 0.750000000 0.000480000
|
|
0.125000000 0.750000000 0.499221000
|
|
0.375000000 0.083333600 0.250320000
|
|
0.375000000 0.416667000 0.749490000
|
|
0.250000000 0.000000000 0.000480000
|
|
0.250000000 0.000000152 0.499221000
|
|
0.250000000 0.333334000 0.250320000
|
|
0.250000000 0.166667000 0.749490000
|
|
0.375000000 0.250000000 0.000480000
|
|
0.375000000 0.250000000 0.499221000
|
|
0.375000000 0.583334000 0.250320000
|
|
0.375000000 0.916667000 0.749490000
|
|
0.250000000 0.500000000 0.000480000
|
|
0.250000000 0.500000000 0.499221000
|
|
0.250000000 0.833334000 0.250320000
|
|
0.250000000 0.666667000 0.749490000
|
|
0.375000000 0.750000000 0.000480000
|
|
0.375000000 0.750000000 0.499221000
|
|
0.625000000 0.083333600 0.250320000
|
|
0.625000000 0.416667000 0.749490000
|
|
0.500000000 0.000000000 0.000480000
|
|
0.500000000 0.000000152 0.499221000
|
|
0.500000000 0.333334000 0.250320000
|
|
0.500000000 0.166667000 0.749490000
|
|
0.625000000 0.250000000 0.000480000
|
|
0.625000000 0.250000000 0.499221000
|
|
0.625000000 0.583334000 0.250320000
|
|
0.625000000 0.916667000 0.749490000
|
|
0.500000000 0.500000000 0.000480000
|
|
0.500000000 0.500000000 0.499221000
|
|
0.500000000 0.833334000 0.250320000
|
|
0.500000000 0.666667000 0.749490000
|
|
0.625000000 0.750000000 0.000480000
|
|
0.625000000 0.750000000 0.499221000
|
|
0.875000000 0.083333600 0.250320000
|
|
0.875000000 0.416667000 0.749490000
|
|
0.750000000 0.000000000 0.000480000
|
|
0.750000000 0.000000152 0.499221000
|
|
0.750000000 0.333334000 0.250320000
|
|
0.750000000 0.166667000 0.749490000
|
|
0.875000000 0.250000000 0.000480000
|
|
0.875000000 0.250000000 0.499221000
|
|
0.875000000 0.583334000 0.250320000
|
|
0.875000000 0.916667000 0.749490000
|
|
0.750000000 0.500000000 0.000480000
|
|
0.750000000 0.500000000 0.499221000
|
|
0.750000000 0.833334000 0.250320000
|
|
0.750000000 0.666667000 0.749490000
|
|
0.875000000 0.750000000 0.000480000
|
|
0.875000000 0.750000000 0.499221000
|
|
0.125000000 0.083333500 0.438482000
|
|
0.125000000 0.416667000 0.937400000
|
|
0.000000000 0.000000000 0.185318000
|
|
0.000000000 0.999999698 0.689274000
|
|
0.000000000 0.333333000 0.438482000
|
|
0.000000000 0.166667000 0.937400000
|
|
0.125000000 0.250000000 0.185318000
|
|
0.125000000 0.250000000 0.689274000
|
|
0.125000000 0.583333000 0.438482000
|
|
0.125000000 0.916667000 0.937400000
|
|
0.000000000 0.500000000 0.185318000
|
|
0.000000000 0.500000000 0.689274000
|
|
0.000000000 0.833333000 0.438482000
|
|
0.000000000 0.666667000 0.937400000
|
|
0.125000000 0.750000000 0.185318000
|
|
0.125000000 0.750000000 0.689274000
|
|
0.375000000 0.083333500 0.438482000
|
|
0.375000000 0.416667000 0.937400000
|
|
0.250000000 0.000000000 0.185318000
|
|
0.250000000 0.999999698 0.689274000
|
|
0.250000000 0.333333000 0.438482000
|
|
0.250000000 0.166667000 0.937400000
|
|
0.375000000 0.250000000 0.185318000
|
|
0.375000000 0.250000000 0.689274000
|
|
0.375000000 0.583333000 0.438482000
|
|
0.375000000 0.916667000 0.937400000
|
|
0.250000000 0.500000000 0.185318000
|
|
0.250000000 0.500000000 0.689274000
|
|
0.250000000 0.833333000 0.438482000
|
|
0.250000000 0.666667000 0.937400000
|
|
0.375000000 0.750000000 0.185318000
|
|
0.375000000 0.750000000 0.689274000
|
|
0.625000000 0.083333500 0.438482000
|
|
0.625000000 0.416667000 0.937400000
|
|
0.500000000 0.000000000 0.185318000
|
|
0.500000000 0.999999698 0.689274000
|
|
0.500000000 0.333333000 0.438482000
|
|
0.500000000 0.166667000 0.937400000
|
|
0.625000000 0.250000000 0.185318000
|
|
0.625000000 0.250000000 0.689274000
|
|
0.625000000 0.583333000 0.438482000
|
|
0.625000000 0.916667000 0.937400000
|
|
0.500000000 0.500000000 0.185318000
|
|
0.500000000 0.500000000 0.689274000
|
|
0.500000000 0.833333000 0.438482000
|
|
0.500000000 0.666667000 0.937400000
|
|
0.625000000 0.750000000 0.185318000
|
|
0.625000000 0.750000000 0.689274000
|
|
0.875000000 0.083333500 0.438482000
|
|
0.875000000 0.416667000 0.937400000
|
|
0.750000000 0.000000000 0.185318000
|
|
0.750000000 0.999999698 0.689274000
|
|
0.750000000 0.333333000 0.438482000
|
|
0.750000000 0.166667000 0.937400000
|
|
0.875000000 0.250000000 0.185318000
|
|
0.875000000 0.250000000 0.689274000
|
|
0.875000000 0.583333000 0.438482000
|
|
0.875000000 0.916667000 0.937400000
|
|
0.750000000 0.500000000 0.185318000
|
|
0.750000000 0.500000000 0.689274000
|
|
0.750000000 0.833333000 0.438482000
|
|
0.750000000 0.666667000 0.937400000
|
|
0.875000000 0.750000000 0.185318000
|
|
0.875000000 0.750000000 0.689274000
|
|
|
|
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 0.25032000
|
|
0.12500000 0.41666700 0.74949000
|
|
0.00000000 0.00000000 0.00048000
|
|
0.00000000 0.00000015 0.49922100
|
|
0.00000000 0.33333400 0.25032000
|
|
0.00000000 0.16666700 0.74949000
|
|
0.12500000 0.25000000 0.00048000
|
|
0.12500000 0.25000000 0.49922100
|
|
0.12500000 0.58333400 0.25032000
|
|
0.12500000 0.91666700 0.74949000
|
|
0.00000000 0.50000000 0.00048000
|
|
0.00000000 0.50000000 0.49922100
|
|
0.00000000 0.83333400 0.25032000
|
|
0.00000000 0.66666700 0.74949000
|
|
0.12500000 0.75000000 0.00048000
|
|
0.12500000 0.75000000 0.49922100
|
|
0.37500000 0.08333360 0.25032000
|
|
0.37500000 0.41666700 0.74949000
|
|
0.25000000 0.00000000 0.00048000
|
|
0.25000000 0.00000015 0.49922100
|
|
0.25000000 0.33333400 0.25032000
|
|
0.25000000 0.16666700 0.74949000
|
|
0.37500000 0.25000000 0.00048000
|
|
0.37500000 0.25000000 0.49922100
|
|
0.37500000 0.58333400 0.25032000
|
|
0.37500000 0.91666700 0.74949000
|
|
0.25000000 0.50000000 0.00048000
|
|
0.25000000 0.50000000 0.49922100
|
|
0.25000000 0.83333400 0.25032000
|
|
0.25000000 0.66666700 0.74949000
|
|
0.37500000 0.75000000 0.00048000
|
|
0.37500000 0.75000000 0.49922100
|
|
0.62500000 0.08333360 0.25032000
|
|
0.62500000 0.41666700 0.74949000
|
|
0.50000000 0.00000000 0.00048000
|
|
0.50000000 0.00000015 0.49922100
|
|
0.50000000 0.33333400 0.25032000
|
|
0.50000000 0.16666700 0.74949000
|
|
0.62500000 0.25000000 0.00048000
|
|
0.62500000 0.25000000 0.49922100
|
|
0.62500000 0.58333400 0.25032000
|
|
0.62500000 0.91666700 0.74949000
|
|
0.50000000 0.50000000 0.00048000
|
|
0.50000000 0.50000000 0.49922100
|
|
0.50000000 0.83333400 0.25032000
|
|
0.50000000 0.66666700 0.74949000
|
|
0.62500000 0.75000000 0.00048000
|
|
0.62500000 0.75000000 0.49922100
|
|
0.87500000 0.08333360 0.25032000
|
|
0.87500000 0.41666700 0.74949000
|
|
0.75000000 0.00000000 0.00048000
|
|
0.75000000 0.00000015 0.49922100
|
|
0.75000000 0.33333400 0.25032000
|
|
0.75000000 0.16666700 0.74949000
|
|
0.87500000 0.25000000 0.00048000
|
|
0.87500000 0.25000000 0.49922100
|
|
0.87500000 0.58333400 0.25032000
|
|
0.87500000 0.91666700 0.74949000
|
|
0.75000000 0.50000000 0.00048000
|
|
0.75000000 0.50000000 0.49922100
|
|
0.75000000 0.83333400 0.25032000
|
|
0.75000000 0.66666700 0.74949000
|
|
0.87500000 0.75000000 0.00048000
|
|
0.87500000 0.75000000 0.49922100
|
|
0.12500000 0.08333350 0.43848200
|
|
0.12500000 0.41666700 0.93740000
|
|
0.00000000 0.00000000 0.18531800
|
|
0.00000000 0.99999970 0.68927400
|
|
0.00000000 0.33333300 0.43848200
|
|
0.00000000 0.16666700 0.93740000
|
|
0.12500000 0.25000000 0.18531800
|
|
0.12500000 0.25000000 0.68927400
|
|
0.12500000 0.58333300 0.43848200
|
|
0.12500000 0.91666700 0.93740000
|
|
0.00000000 0.50000000 0.18531800
|
|
0.00000000 0.50000000 0.68927400
|
|
0.00000000 0.83333300 0.43848200
|
|
0.00000000 0.66666700 0.93740000
|
|
0.12500000 0.75000000 0.18531800
|
|
0.12500000 0.75000000 0.68927400
|
|
0.37500000 0.08333350 0.43848200
|
|
0.37500000 0.41666700 0.93740000
|
|
0.25000000 0.00000000 0.18531800
|
|
0.25000000 0.99999970 0.68927400
|
|
0.25000000 0.33333300 0.43848200
|
|
0.25000000 0.16666700 0.93740000
|
|
0.37500000 0.25000000 0.18531800
|
|
0.37500000 0.25000000 0.68927400
|
|
0.37500000 0.58333300 0.43848200
|
|
0.37500000 0.91666700 0.93740000
|
|
0.25000000 0.50000000 0.18531800
|
|
0.25000000 0.50000000 0.68927400
|
|
0.25000000 0.83333300 0.43848200
|
|
0.25000000 0.66666700 0.93740000
|
|
0.37500000 0.75000000 0.18531800
|
|
0.37500000 0.75000000 0.68927400
|
|
0.62500000 0.08333350 0.43848200
|
|
0.62500000 0.41666700 0.93740000
|
|
0.50000000 0.00000000 0.18531800
|
|
0.50000000 0.99999970 0.68927400
|
|
0.50000000 0.33333300 0.43848200
|
|
0.50000000 0.16666700 0.93740000
|
|
0.62500000 0.25000000 0.18531800
|
|
0.62500000 0.25000000 0.68927400
|
|
0.62500000 0.58333300 0.43848200
|
|
0.62500000 0.91666700 0.93740000
|
|
0.50000000 0.50000000 0.18531800
|
|
0.50000000 0.50000000 0.68927400
|
|
0.50000000 0.83333300 0.43848200
|
|
0.50000000 0.66666700 0.93740000
|
|
0.62500000 0.75000000 0.18531800
|
|
0.62500000 0.75000000 0.68927400
|
|
0.87500000 0.08333350 0.43848200
|
|
0.87500000 0.41666700 0.93740000
|
|
0.75000000 0.00000000 0.18531800
|
|
0.75000000 0.99999970 0.68927400
|
|
0.75000000 0.33333300 0.43848200
|
|
0.75000000 0.16666700 0.93740000
|
|
0.87500000 0.25000000 0.18531800
|
|
0.87500000 0.25000000 0.68927400
|
|
0.87500000 0.58333300 0.43848200
|
|
0.87500000 0.91666700 0.93740000
|
|
0.75000000 0.50000000 0.18531800
|
|
0.75000000 0.50000000 0.68927400
|
|
0.75000000 0.83333300 0.43848200
|
|
0.75000000 0.66666700 0.93740000
|
|
0.87500000 0.75000000 0.18531800
|
|
0.87500000 0.75000000 0.68927400
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.54402500 0.89144452 2.53068514
|
|
1.54402500 4.45721190 7.57719400
|
|
0.00000000 0.00000000 0.00485270
|
|
0.00000000 0.00000163 5.04702447
|
|
0.00000000 3.56577380 2.53068514
|
|
0.00000000 1.78288690 7.57719400
|
|
1.54402500 2.67432500 0.00485270
|
|
1.54402500 2.67432500 5.04702447
|
|
1.54402500 6.24009880 2.53068514
|
|
1.54402500 9.80586190 7.57719400
|
|
0.00000000 5.34865000 0.00485270
|
|
0.00000000 5.34865000 5.04702447
|
|
0.00000000 8.91442380 2.53068514
|
|
0.00000000 7.13153690 7.57719400
|
|
1.54402500 8.02297500 0.00485270
|
|
1.54402500 8.02297500 5.04702447
|
|
4.63207500 0.89144452 2.53068514
|
|
4.63207500 4.45721190 7.57719400
|
|
3.08805000 0.00000000 0.00485270
|
|
3.08805000 0.00000163 5.04702447
|
|
3.08805000 3.56577380 2.53068514
|
|
3.08805000 1.78288690 7.57719400
|
|
4.63207500 2.67432500 0.00485270
|
|
4.63207500 2.67432500 5.04702447
|
|
4.63207500 6.24009880 2.53068514
|
|
4.63207500 9.80586190 7.57719400
|
|
3.08805000 5.34865000 0.00485270
|
|
3.08805000 5.34865000 5.04702447
|
|
3.08805000 8.91442380 2.53068514
|
|
3.08805000 7.13153690 7.57719400
|
|
4.63207500 8.02297500 0.00485270
|
|
4.63207500 8.02297500 5.04702447
|
|
7.72012500 0.89144452 2.53068514
|
|
7.72012500 4.45721190 7.57719400
|
|
6.17610000 0.00000000 0.00485270
|
|
6.17610000 0.00000163 5.04702447
|
|
6.17610000 3.56577380 2.53068514
|
|
6.17610000 1.78288690 7.57719400
|
|
7.72012500 2.67432500 0.00485270
|
|
7.72012500 2.67432500 5.04702447
|
|
7.72012500 6.24009880 2.53068514
|
|
7.72012500 9.80586190 7.57719400
|
|
6.17610000 5.34865000 0.00485270
|
|
6.17610000 5.34865000 5.04702447
|
|
6.17610000 8.91442380 2.53068514
|
|
6.17610000 7.13153690 7.57719400
|
|
7.72012500 8.02297500 0.00485270
|
|
7.72012500 8.02297500 5.04702447
|
|
10.80817500 0.89144452 2.53068514
|
|
10.80817500 4.45721190 7.57719400
|
|
9.26415000 0.00000000 0.00485270
|
|
9.26415000 0.00000163 5.04702447
|
|
9.26415000 3.56577380 2.53068514
|
|
9.26415000 1.78288690 7.57719400
|
|
10.80817500 2.67432500 0.00485270
|
|
10.80817500 2.67432500 5.04702447
|
|
10.80817500 6.24009880 2.53068514
|
|
10.80817500 9.80586190 7.57719400
|
|
9.26415000 5.34865000 0.00485270
|
|
9.26415000 5.34865000 5.04702447
|
|
9.26415000 8.91442380 2.53068514
|
|
9.26415000 7.13153690 7.57719400
|
|
10.80817500 8.02297500 0.00485270
|
|
10.80817500 8.02297500 5.04702447
|
|
1.54402500 0.89144345 4.43296532
|
|
1.54402500 4.45721190 9.47692652
|
|
0.00000000 0.00000000 1.87352792
|
|
0.00000000 10.69729677 6.96842229
|
|
0.00000000 3.56576310 4.43296532
|
|
0.00000000 1.78288690 9.47692652
|
|
1.54402500 2.67432500 1.87352792
|
|
1.54402500 2.67432500 6.96842229
|
|
1.54402500 6.24008810 4.43296532
|
|
1.54402500 9.80586190 9.47692652
|
|
0.00000000 5.34865000 1.87352792
|
|
0.00000000 5.34865000 6.96842229
|
|
0.00000000 8.91441310 4.43296532
|
|
0.00000000 7.13153690 9.47692652
|
|
1.54402500 8.02297500 1.87352792
|
|
1.54402500 8.02297500 6.96842229
|
|
4.63207500 0.89144345 4.43296532
|
|
4.63207500 4.45721190 9.47692652
|
|
3.08805000 0.00000000 1.87352792
|
|
3.08805000 10.69729677 6.96842229
|
|
3.08805000 3.56576310 4.43296532
|
|
3.08805000 1.78288690 9.47692652
|
|
4.63207500 2.67432500 1.87352792
|
|
4.63207500 2.67432500 6.96842229
|
|
4.63207500 6.24008810 4.43296532
|
|
4.63207500 9.80586190 9.47692652
|
|
3.08805000 5.34865000 1.87352792
|
|
3.08805000 5.34865000 6.96842229
|
|
3.08805000 8.91441310 4.43296532
|
|
3.08805000 7.13153690 9.47692652
|
|
4.63207500 8.02297500 1.87352792
|
|
4.63207500 8.02297500 6.96842229
|
|
7.72012500 0.89144345 4.43296532
|
|
7.72012500 4.45721190 9.47692652
|
|
6.17610000 0.00000000 1.87352792
|
|
6.17610000 10.69729677 6.96842229
|
|
6.17610000 3.56576310 4.43296532
|
|
6.17610000 1.78288690 9.47692652
|
|
7.72012500 2.67432500 1.87352792
|
|
7.72012500 2.67432500 6.96842229
|
|
7.72012500 6.24008810 4.43296532
|
|
7.72012500 9.80586190 9.47692652
|
|
6.17610000 5.34865000 1.87352792
|
|
6.17610000 5.34865000 6.96842229
|
|
6.17610000 8.91441310 4.43296532
|
|
6.17610000 7.13153690 9.47692652
|
|
7.72012500 8.02297500 1.87352792
|
|
7.72012500 8.02297500 6.96842229
|
|
10.80817500 0.89144345 4.43296532
|
|
10.80817500 4.45721190 9.47692652
|
|
9.26415000 0.00000000 1.87352792
|
|
9.26415000 10.69729677 6.96842229
|
|
9.26415000 3.56576310 4.43296532
|
|
9.26415000 1.78288690 9.47692652
|
|
10.80817500 2.67432500 1.87352792
|
|
10.80817500 2.67432500 6.96842229
|
|
10.80817500 6.24008810 4.43296532
|
|
10.80817500 9.80586190 9.47692652
|
|
9.26415000 5.34865000 1.87352792
|
|
9.26415000 5.34865000 6.96842229
|
|
9.26415000 8.91441310 4.43296532
|
|
9.26415000 7.13153690 9.47692652
|
|
10.80817500 8.02297500 1.87352792
|
|
10.80817500 8.02297500 6.96842229
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
|
|
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
|
|
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
|
|
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
|
|
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
|
|
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
|
|
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
|
|
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
|
|
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
|
|
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
|
|
|
|
maximum and minimum number of plane-waves per node : 24299 24247
|
|
|
|
maximum number of plane-waves: 24299
|
|
maximum index in each direction:
|
|
IXMAX= 20 IYMAX= 17 IZMAX= 16
|
|
IXMIN= -20 IYMIN= -17 IZMIN= -16
|
|
|
|
|
|
serial 3D FFT for wavefunctions
|
|
parallel 3D FFT for charge:
|
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
|
|
|
|
total amount of memory used by VASP MPI-rank0 2261005. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93308. kBytes
|
|
fftplans : 113644. kBytes
|
|
grid : 202836. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 1820824. kBytes
|
|
|
|
INWAV: cpu time 0.3745: real time 0.3748
|
|
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 10027 (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 0.0750: real time 0.0752
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0442: real time 0.0443
|
|
SETDIJ: cpu time 0.0751: real time 0.0753
|
|
EDDAV: cpu time 16.8946: real time 16.9835
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 0.6443: real time 0.6456
|
|
MIXING: cpu time 0.0168: real time 0.0168
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.6800: real time 17.7704
|
|
|
|
eigenvalue-minimisations : 10633
|
|
total energy-change (2. order) :-0.9547944E+03 (-0.1172528E+03)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -8.0677001 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20050E+01 rms(broyden)= 0.20047E+01
|
|
rms(prec ) = 0.22169E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.61217459
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.04523735
|
|
PAW double counting = 84153.36469405 -83074.74338172
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1102.92924514
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -954.79443073 eV
|
|
|
|
energy without entropy = -954.79443073 energy(sigma->0) = -954.79443073
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0265: real time 0.0266
|
|
SETDIJ: cpu time 0.0739: real time 0.0742
|
|
EDDAV: cpu time 16.7949: real time 16.8308
|
|
DOS: cpu time 0.0051: real time 0.0052
|
|
CHARGE: cpu time 0.6179: real time 0.6190
|
|
MIXING: cpu time 0.0268: real time 0.0268
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.5452: real time 17.5826
|
|
|
|
eigenvalue-minimisations : 10735
|
|
total energy-change (2. order) :-0.9401197E+01 (-0.1331915E+02)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.7913586 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15153E+01 rms(broyden)= 0.15153E+01
|
|
rms(prec ) = 0.15777E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.1999
|
|
1.1999
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2039.77262000
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.70574657
|
|
PAW double counting = 79937.01703331 -78858.22527371
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1075.85753752
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.19562727 eV
|
|
|
|
energy without entropy = -964.19562727 energy(sigma->0) = -964.19562727
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0273: real time 0.0273
|
|
SETDIJ: cpu time 0.0740: real time 0.0742
|
|
EDDAV: cpu time 17.8605: real time 17.9324
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6237: real time 0.6248
|
|
MIXING: cpu time 0.0189: real time 0.0189
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.6095: real time 18.6827
|
|
|
|
eigenvalue-minimisations : 11608
|
|
total energy-change (2. order) : 0.4041357E+00 (-0.6399677E+00)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8498470 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.80023E+00 rms(broyden)= 0.80022E+00
|
|
rms(prec ) = 0.80364E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7682
|
|
0.9488 2.5877
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2054.58883367
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.79658883
|
|
PAW double counting = 73290.79181195 -72212.28951935
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1090.27651164
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.79149156 eV
|
|
|
|
energy without entropy = -963.79149156 energy(sigma->0) = -963.79149156
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0294: real time 0.0294
|
|
SETDIJ: cpu time 0.0743: real time 0.0744
|
|
EDDAV: cpu time 17.0047: real time 17.0456
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6397: real time 0.6422
|
|
MIXING: cpu time 0.0177: real time 0.0178
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.7708: real time 17.8144
|
|
|
|
eigenvalue-minimisations : 10888
|
|
total energy-change (2. order) :-0.1979941E+00 (-0.2364583E+00)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.9269452 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.23944E+00 rms(broyden)= 0.23938E+00
|
|
rms(prec ) = 0.26192E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5681
|
|
2.6421 1.0310 1.0310
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2062.60086001
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.39452249
|
|
PAW double counting = 67245.37065233 -66167.13787939
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.76212989
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.98948565 eV
|
|
|
|
energy without entropy = -963.98948565 energy(sigma->0) = -963.98948565
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0264: real time 0.0265
|
|
SETDIJ: cpu time 0.0738: real time 0.0739
|
|
EDDAV: cpu time 16.7565: real time 16.8190
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6215: real time 0.6227
|
|
MIXING: cpu time 0.0191: real time 0.0191
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.5025: real time 17.5664
|
|
|
|
eigenvalue-minimisations : 10736
|
|
total energy-change (2. order) : 0.5412634E-01 (-0.2907346E-01)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8801246 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11693E+00 rms(broyden)= 0.11693E+00
|
|
rms(prec ) = 0.12135E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5448
|
|
2.6496 0.9193 1.3052 1.3052
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.39715070
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06400136
|
|
PAW double counting = 65912.83316545 -64834.62831355
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.97098908
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93535931 eV
|
|
|
|
energy without entropy = -963.93535931 energy(sigma->0) = -963.93535931
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0267: real time 0.0268
|
|
SETDIJ: cpu time 0.0740: real time 0.0742
|
|
EDDAV: cpu time 16.4020: real time 16.4412
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6521: real time 0.6567
|
|
MIXING: cpu time 0.0279: real time 0.0281
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.1879: real time 17.2323
|
|
|
|
eigenvalue-minimisations : 10400
|
|
total energy-change (2. order) :-0.5965848E-03 (-0.7521858E-02)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8861365 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37339E-01 rms(broyden)= 0.37326E-01
|
|
rms(prec ) = 0.39636E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4876
|
|
2.5797 1.1011 1.1011 1.3281 1.3281
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2059.08972026
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11182940
|
|
PAW double counting = 65916.20873406 -64838.00121687
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.61246873
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93595589 eV
|
|
|
|
energy without entropy = -963.93595589 energy(sigma->0) = -963.93595589
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0373: real time 0.0375
|
|
SETDIJ: cpu time 0.0769: real time 0.0778
|
|
EDDAV: cpu time 16.5277: real time 16.5859
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6154: real time 0.6166
|
|
MIXING: cpu time 0.0199: real time 0.0199
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.2822: real time 17.3429
|
|
|
|
eigenvalue-minimisations : 10536
|
|
total energy-change (2. order) : 0.1064921E-02 (-0.4159039E-03)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8834984 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14671E-01 rms(broyden)= 0.14670E-01
|
|
rms(prec ) = 0.15171E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4990
|
|
2.6240 1.9409 1.2642 1.2642 0.8625 1.0384
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.78903291
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08973712
|
|
PAW double counting = 65903.09117030 -64824.87780466
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.32909014
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489097 eV
|
|
|
|
energy without entropy = -963.93489097 energy(sigma->0) = -963.93489097
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0264: real time 0.0265
|
|
SETDIJ: cpu time 0.0748: real time 0.0750
|
|
EDDAV: cpu time 18.2024: real time 18.2580
|
|
DOS: cpu time 0.0053: real time 0.0056
|
|
CHARGE: cpu time 0.6180: real time 0.6275
|
|
MIXING: cpu time 0.0200: real time 0.0201
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.9469: real time 19.0126
|
|
|
|
eigenvalue-minimisations : 11904
|
|
total energy-change (2. order) :-0.2801546E-04 (-0.1223481E-03)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8835371 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.42700E-02 rms(broyden)= 0.42696E-02
|
|
rms(prec ) = 0.48178E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4196
|
|
2.5635 1.8537 1.2653 1.2653 1.0306 0.9795 0.9795
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.86506249
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09518759
|
|
PAW double counting = 65876.72668406 -64798.51160932
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.39793212
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93491899 eV
|
|
|
|
energy without entropy = -963.93491899 energy(sigma->0) = -963.93491899
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0270: real time 0.0271
|
|
SETDIJ: cpu time 0.0754: real time 0.0756
|
|
EDDAV: cpu time 18.0813: real time 18.1249
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6192: real time 0.6204
|
|
MIXING: cpu time 0.0215: real time 0.0216
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.8297: real time 18.8747
|
|
|
|
eigenvalue-minimisations : 11768
|
|
total energy-change (2. order) : 0.2297275E-04 (-0.1183016E-04)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8836596 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.30012E-02 rms(broyden)= 0.30012E-02
|
|
rms(prec ) = 0.31967E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4448
|
|
2.5637 2.2679 1.3095 1.3095 1.1442 1.1442 0.9963 0.8231
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.88369386
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09676255
|
|
PAW double counting = 65893.69509801 -64815.47903852
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.41402677
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489601 eV
|
|
|
|
energy without entropy = -963.93489601 energy(sigma->0) = -963.93489601
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0265: real time 0.0266
|
|
SETDIJ: cpu time 0.0737: real time 0.0738
|
|
EDDAV: cpu time 16.6592: real time 16.7178
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6285: real time 0.6298
|
|
MIXING: cpu time 0.0216: real time 0.0216
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.4147: real time 17.4749
|
|
|
|
eigenvalue-minimisations : 10552
|
|
total energy-change (2. order) : 0.1894248E-05 (-0.4257570E-05)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8838178 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.97819E-03 rms(broyden)= 0.97791E-03
|
|
rms(prec ) = 0.10633E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4557
|
|
2.4510 2.4510 1.6839 1.1079 1.1079 0.8806 1.1588 1.1588 1.1014
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91415840
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09913641
|
|
PAW double counting = 65891.92482191 -64813.70822944
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44158636
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489412 eV
|
|
|
|
energy without entropy = -963.93489412 energy(sigma->0) = -963.93489412
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0321: real time 0.0322
|
|
SETDIJ: cpu time 0.0743: real time 0.0744
|
|
EDDAV: cpu time 17.6083: real time 17.6469
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6250: real time 0.6261
|
|
MIXING: cpu time 0.0230: real time 0.0230
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.3678: real time 18.4079
|
|
|
|
eigenvalue-minimisations : 11320
|
|
total energy-change (2. order) : 0.2353545E-08 (-0.1937055E-06)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8838139 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.48822E-03 rms(broyden)= 0.48817E-03
|
|
rms(prec ) = 0.56382E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5295
|
|
2.9935 2.6079 2.0286 1.2140 1.2140 1.1535 1.1535 1.1320 0.9121 0.8859
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91142029
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09899820
|
|
PAW double counting = 65892.97427578 -64814.75758063
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43888378
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489412 eV
|
|
|
|
energy without entropy = -963.93489412 energy(sigma->0) = -963.93489412
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0283: real time 0.0283
|
|
SETDIJ: cpu time 0.0742: real time 0.0743
|
|
EDDAV: cpu time 19.2459: real time 19.3259
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 0.6189: real time 0.6201
|
|
MIXING: cpu time 0.0222: real time 0.0223
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.9946: real time 20.0760
|
|
|
|
eigenvalue-minimisations : 12696
|
|
total energy-change (2. order) : 0.1900155E-06 (-0.3446922E-06)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8837993 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15744E-03 rms(broyden)= 0.15736E-03
|
|
rms(prec ) = 0.17718E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4506
|
|
2.8317 2.6100 1.2080 1.2080 1.5817 1.5063 1.1305 1.1305 0.8400 0.9550
|
|
0.9550
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91199935
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09906226
|
|
PAW double counting = 65892.25485185 -64814.03813763
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43937989
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489393 eV
|
|
|
|
energy without entropy = -963.93489393 energy(sigma->0) = -963.93489393
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0270: real time 0.0271
|
|
SETDIJ: cpu time 0.0740: real time 0.0741
|
|
EDDAV: cpu time 16.9293: real time 16.9654
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6189: real time 0.6201
|
|
MIXING: cpu time 0.0229: real time 0.0230
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.6772: real time 17.7148
|
|
|
|
eigenvalue-minimisations : 10807
|
|
total energy-change (2. order) :-0.4305321E-08 (-0.9033537E-07)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8838149 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.61777E-04 rms(broyden)= 0.61735E-04
|
|
rms(prec ) = 0.66396E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4752
|
|
2.8392 2.6035 2.1210 1.1695 1.1695 1.3295 1.3295 1.2030 1.2030 0.8404
|
|
0.9717 0.9232
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91382565
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09918935
|
|
PAW double counting = 65892.07434954 -64813.85763702
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44108079
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489393 eV
|
|
|
|
energy without entropy = -963.93489393 energy(sigma->0) = -963.93489393
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0276: real time 0.0276
|
|
SETDIJ: cpu time 0.0740: real time 0.0741
|
|
EDDAV: cpu time 17.0398: real time 17.0941
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6233: real time 0.6245
|
|
MIXING: cpu time 0.0245: real time 0.0246
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.7943: real time 17.8502
|
|
|
|
eigenvalue-minimisations : 10887
|
|
total energy-change (2. order) :-0.1896137E-07 (-0.5068459E-08)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8838125 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.33036E-04 rms(broyden)= 0.33030E-04
|
|
rms(prec ) = 0.36453E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4770
|
|
2.9217 2.5923 2.3427 1.1896 1.1896 1.5137 1.2164 1.2164 1.2425 1.0974
|
|
0.9872 0.8146 0.8769
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91280365
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09910368
|
|
PAW double counting = 65892.05625885 -64813.83956963
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44016776
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489395 eV
|
|
|
|
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0266: real time 0.0267
|
|
SETDIJ: cpu time 0.0738: real time 0.0740
|
|
EDDAV: cpu time 16.0340: real time 16.0716
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6208: real time 0.6222
|
|
MIXING: cpu time 0.0264: real time 0.0265
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.7870: real time 16.8262
|
|
|
|
eigenvalue-minimisations : 10068
|
|
total energy-change (2. order) :-0.1216449E-09 (-0.1136092E-08)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8838108 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.31477E-04 rms(broyden)= 0.31475E-04
|
|
rms(prec ) = 0.34983E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4788
|
|
2.9708 2.5362 1.9808 1.9808 1.2055 1.2055 1.3192 1.3192 1.3180 1.0930
|
|
1.0930 0.9169 0.9169 0.8473
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91268389
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09908837
|
|
PAW double counting = 65892.00264902 -64813.78596580
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44006930
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489395 eV
|
|
|
|
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0267: real time 0.0268
|
|
SETDIJ: cpu time 0.0741: real time 0.0743
|
|
EDDAV: cpu time 15.6524: real time 15.7029
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6495: real time 0.6508
|
|
MIXING: cpu time 0.0282: real time 0.0282
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.4361: real time 16.4882
|
|
|
|
eigenvalue-minimisations : 9751
|
|
total energy-change (2. order) : 0.8023335E-08 (-0.6980144E-09)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8838140 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.71992E-05 rms(broyden)= 0.71966E-05
|
|
rms(prec ) = 0.76545E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5023
|
|
3.1202 2.5839 2.4739 1.7572 1.5268 1.1985 1.1985 1.3662 1.3662 1.1367
|
|
1.1367 1.0022 0.9193 0.9193 0.8293
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91306605
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09911534
|
|
PAW double counting = 65891.97512063 -64813.75843676
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44042385
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489394 eV
|
|
|
|
energy without entropy = -963.93489394 energy(sigma->0) = -963.93489394
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0307: real time 0.0308
|
|
SETDIJ: cpu time 0.0757: real time 0.0759
|
|
EDDAV: cpu time 10.9209: real time 10.9459
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6212: real time 0.6224
|
|
MIXING: cpu time 0.0268: real time 0.0268
|
|
--------------------------------------------
|
|
LOOP: cpu time 11.6804: real time 11.7070
|
|
|
|
eigenvalue-minimisations : 5770
|
|
total energy-change (2. order) :-0.2389925E-08 (-0.1014335E-09)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8838131 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32131E-05 rms(broyden)= 0.32119E-05
|
|
rms(prec ) = 0.33591E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4643
|
|
3.0198 2.6051 2.4603 1.7020 1.7020 1.1996 1.1996 1.3350 1.3350 1.1306
|
|
1.1306 1.0978 0.9060 0.9060 0.8494 0.8494
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91285709
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09909870
|
|
PAW double counting = 65891.98841321 -64813.77173068
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44023286
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489395 eV
|
|
|
|
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0269: real time 0.0270
|
|
SETDIJ: cpu time 0.0740: real time 0.0742
|
|
EDDAV: cpu time 10.7766: real time 10.8022
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.6196: real time 0.6210
|
|
MIXING: cpu time 0.0274: real time 0.0275
|
|
--------------------------------------------
|
|
LOOP: cpu time 11.5298: real time 11.5570
|
|
|
|
eigenvalue-minimisations : 5661
|
|
total energy-change (2. order) :-0.1398348E-08 (-0.1594925E-10)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8838123 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12390E-05 rms(broyden)= 0.12386E-05
|
|
rms(prec ) = 0.13505E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4508
|
|
3.0552 2.6536 2.4431 1.8903 1.8903 1.2078 1.2078 1.2498 1.2498 1.2501
|
|
0.9867 0.9867 1.0180 1.0180 0.8732 0.8412 0.8412
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91282213
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09909630
|
|
PAW double counting = 65891.98741569 -64813.77073307
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44020022
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489395 eV
|
|
|
|
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 19) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0272: real time 0.0273
|
|
SETDIJ: cpu time 0.0746: real time 0.0748
|
|
EDDAV: cpu time 10.6668: real time 10.7081
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
--------------------------------------------
|
|
LOOP: cpu time 10.7738: real time 10.8155
|
|
|
|
eigenvalue-minimisations : 5568
|
|
total energy-change (2. order) : 0.3151399E-09 (-0.6964108E-11)
|
|
number of electron 512.0000038 magnetization
|
|
augmentation part -7.8838123 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.31784849
|
|
-Hartree energ DENC = -2058.91283600
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09909740
|
|
PAW double counting = 65891.98760960 -64813.77092681
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44021282
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489395 eV
|
|
|
|
energy without entropy = -963.93489395 energy(sigma->0) = -963.93489395
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5897 2 -80.4458 3 -80.3516 4 -80.5969 5 -80.5896
|
|
6 -80.4458 7 -80.3515 8 -80.5968 9 -80.5897 10 -80.4458
|
|
11 -80.3515 12 -80.5968 13 -80.5897 14 -80.4458 15 -80.3515
|
|
16 -80.5968 17 -80.5897 18 -80.4458 19 -80.3516 20 -80.5969
|
|
21 -80.5896 22 -80.4458 23 -80.3515 24 -80.5968 25 -80.5897
|
|
26 -80.4458 27 -80.3515 28 -80.5968 29 -80.5897 30 -80.4458
|
|
31 -80.3515 32 -80.5968 33 -80.5897 34 -80.4458 35 -80.3516
|
|
36 -80.5969 37 -80.5896 38 -80.4458 39 -80.3515 40 -80.5968
|
|
41 -80.5897 42 -80.4458 43 -80.3515 44 -80.5968 45 -80.5897
|
|
46 -80.4458 47 -80.3515 48 -80.5968 49 -80.5897 50 -80.4458
|
|
51 -80.3516 52 -80.5969 53 -80.5896 54 -80.4458 55 -80.3515
|
|
56 -80.5968 57 -80.5897 58 -80.4458 59 -80.3515 60 -80.5968
|
|
61 -80.5897 62 -80.4458 63 -80.3515 64 -80.5968 65 -45.0414
|
|
66 -44.7633 67 -44.9815 68 -44.9478 69 -45.0414 70 -44.7633
|
|
71 -44.9815 72 -44.9478 73 -45.0414 74 -44.7633 75 -44.9815
|
|
76 -44.9478 77 -45.0414 78 -44.7633 79 -44.9815 80 -44.9478
|
|
81 -45.0414 82 -44.7633 83 -44.9815 84 -44.9478 85 -45.0414
|
|
86 -44.7633 87 -44.9815 88 -44.9478 89 -45.0414 90 -44.7633
|
|
91 -44.9815 92 -44.9478 93 -45.0414 94 -44.7633 95 -44.9815
|
|
96 -44.9478 97 -45.0414 98 -44.7633 99 -44.9815 100 -44.9478
|
|
101 -45.0414 102 -44.7633 103 -44.9815 104 -44.9478 105 -45.0414
|
|
106 -44.7633 107 -44.9815 108 -44.9478 109 -45.0414 110 -44.7633
|
|
111 -44.9815 112 -44.9478 113 -45.0414 114 -44.7633 115 -44.9815
|
|
116 -44.9478 117 -45.0414 118 -44.7633 119 -44.9815 120 -44.9478
|
|
121 -45.0414 122 -44.7633 123 -44.9815 124 -44.9478 125 -45.0414
|
|
126 -44.7633 127 -44.9815 128 -44.9478
|
|
|
|
|
|
|
|
E-fermi : 9.0313 XC(G=0): -11.3153 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0313218819
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3445 2.00000
|
|
2 -6.5464 2.00000
|
|
3 -6.5464 2.00000
|
|
4 -6.2868 2.00000
|
|
5 -6.2868 2.00000
|
|
6 -6.1685 2.00000
|
|
7 -6.1344 2.00000
|
|
8 -5.5290 2.00000
|
|
9 -5.5290 2.00000
|
|
10 -5.5290 2.00000
|
|
11 -5.5290 2.00000
|
|
12 -5.4012 2.00000
|
|
13 -5.4012 2.00000
|
|
14 -5.3632 2.00000
|
|
15 -5.3632 2.00000
|
|
16 -5.1549 2.00000
|
|
17 -5.1549 2.00000
|
|
18 -5.1150 2.00000
|
|
19 -5.1150 2.00000
|
|
20 -4.4484 2.00000
|
|
21 -4.4484 2.00000
|
|
22 -4.4484 2.00000
|
|
23 -4.4484 2.00000
|
|
24 -4.4018 2.00000
|
|
25 -4.4018 2.00000
|
|
26 -4.4018 2.00000
|
|
27 -4.4018 2.00000
|
|
28 -4.3644 2.00000
|
|
29 -4.3644 2.00000
|
|
30 -3.9650 2.00000
|
|
31 -3.9650 2.00000
|
|
32 -3.9650 2.00000
|
|
33 -3.7989 2.00000
|
|
34 -3.4397 2.00000
|
|
35 -3.4397 2.00000
|
|
36 -3.4180 2.00000
|
|
37 -3.4180 2.00000
|
|
38 -3.4180 2.00000
|
|
39 -3.3824 2.00000
|
|
40 -3.3824 2.00000
|
|
41 -3.3046 2.00000
|
|
42 -3.3046 2.00000
|
|
43 -3.1774 2.00000
|
|
44 -3.1774 2.00000
|
|
45 -3.1774 2.00000
|
|
46 -3.1475 2.00000
|
|
47 -3.1475 2.00000
|
|
48 -2.9537 2.00000
|
|
49 -2.9537 2.00000
|
|
50 -2.9106 2.00000
|
|
51 -2.9106 2.00000
|
|
52 -2.7495 2.00000
|
|
53 -2.7495 2.00000
|
|
54 -2.4632 2.00000
|
|
55 -2.4632 2.00000
|
|
56 -2.4632 2.00000
|
|
57 -2.4632 2.00000
|
|
58 -2.4275 2.00000
|
|
59 -2.4275 2.00000
|
|
60 -2.4275 2.00000
|
|
61 -2.4056 2.00000
|
|
62 -2.4056 2.00000
|
|
63 -2.1257 2.00000
|
|
64 -2.1256 2.00000
|
|
65 -0.4890 2.00000
|
|
66 -0.4302 2.00000
|
|
67 -0.4302 2.00000
|
|
68 -0.4302 2.00000
|
|
69 -0.1258 2.00000
|
|
70 -0.1258 2.00000
|
|
71 -0.1258 2.00000
|
|
72 0.2098 2.00000
|
|
73 0.2098 2.00000
|
|
74 0.2148 2.00000
|
|
75 0.2148 2.00000
|
|
76 0.4150 2.00000
|
|
77 0.4150 2.00000
|
|
78 0.5121 2.00000
|
|
79 0.5121 2.00000
|
|
80 0.8267 2.00000
|
|
81 0.8267 2.00000
|
|
82 0.8399 2.00000
|
|
83 0.8399 2.00000
|
|
84 0.8399 2.00000
|
|
85 0.8399 2.00000
|
|
86 0.9932 2.00000
|
|
87 0.9932 2.00000
|
|
88 1.0757 2.00000
|
|
89 1.0757 2.00000
|
|
90 1.0757 2.00000
|
|
91 1.2338 2.00000
|
|
92 1.2338 2.00000
|
|
93 1.2629 2.00000
|
|
94 1.2629 2.00000
|
|
95 1.4931 2.00000
|
|
96 1.4931 2.00000
|
|
97 1.4931 2.00000
|
|
98 1.6518 2.00000
|
|
99 1.6518 2.00000
|
|
100 1.8181 2.00000
|
|
101 1.8181 2.00000
|
|
102 1.8181 2.00000
|
|
103 1.8181 2.00000
|
|
104 2.2066 2.00000
|
|
105 2.2066 2.00000
|
|
106 2.2066 2.00000
|
|
107 2.2066 2.00000
|
|
108 2.2150 2.00000
|
|
109 2.2150 2.00000
|
|
110 2.2845 2.00000
|
|
111 2.2845 2.00000
|
|
112 2.5099 2.00000
|
|
113 2.5099 2.00000
|
|
114 2.6453 2.00000
|
|
115 2.6453 2.00000
|
|
116 2.6453 2.00000
|
|
117 2.6453 2.00000
|
|
118 2.7849 2.00000
|
|
119 2.7849 2.00000
|
|
120 2.8000 2.00000
|
|
121 2.8000 2.00000
|
|
122 2.9546 2.00000
|
|
123 2.9546 2.00000
|
|
124 3.1687 2.00000
|
|
125 3.1687 2.00000
|
|
126 3.2057 2.00000
|
|
127 3.2057 2.00000
|
|
128 3.2057 2.00000
|
|
129 3.4794 2.00000
|
|
130 3.4794 2.00000
|
|
131 3.4859 2.00000
|
|
132 3.4859 2.00000
|
|
133 3.5039 2.00000
|
|
134 3.5039 2.00000
|
|
135 3.5886 2.00000
|
|
136 3.5886 2.00000
|
|
137 3.5886 2.00000
|
|
138 3.5886 2.00000
|
|
139 3.6080 2.00000
|
|
140 3.6080 2.00000
|
|
141 3.6285 2.00000
|
|
142 3.6285 2.00000
|
|
143 3.7101 2.00000
|
|
144 3.7480 2.00000
|
|
145 3.8852 2.00000
|
|
146 3.8852 2.00000
|
|
147 4.0094 2.00000
|
|
148 4.0094 2.00000
|
|
149 4.0094 2.00000
|
|
150 4.0920 2.00000
|
|
151 4.0920 2.00000
|
|
152 4.3958 2.00000
|
|
153 4.3958 2.00000
|
|
154 4.4583 2.00000
|
|
155 4.4583 2.00000
|
|
156 4.5164 2.00000
|
|
157 4.5164 2.00000
|
|
158 4.5164 2.00000
|
|
159 4.5164 2.00000
|
|
160 4.7883 2.00000
|
|
161 4.7883 2.00000
|
|
162 4.8314 2.00000
|
|
163 4.8314 2.00000
|
|
164 4.8314 2.00000
|
|
165 4.8567 2.00000
|
|
166 4.8567 2.00000
|
|
167 4.8567 2.00000
|
|
168 4.8567 2.00000
|
|
169 4.9547 2.00000
|
|
170 4.9547 2.00000
|
|
171 4.9807 2.00000
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134 3.4259 2.00000
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135 3.6517 2.00000
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138 3.7461 2.00000
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139 3.7652 2.00000
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140 3.7788 2.00000
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141 3.7937 2.00000
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142 3.8147 2.00000
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143 3.8157 2.00000
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144 3.8407 2.00000
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145 3.9388 2.00000
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146 4.1144 2.00000
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147 4.1560 2.00000
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151 4.2559 2.00000
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152 4.2566 2.00000
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153 4.3252 2.00000
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156 4.5385 2.00000
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157 4.5385 2.00000
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162 4.6961 2.00000
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163 4.7523 2.00000
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165 4.7828 2.00000
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167 4.9000 2.00000
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209 5.9659 2.00000
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210 6.0126 2.00000
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211 6.0126 2.00000
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216 6.2584 2.00000
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242 7.1571 2.00000
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253 7.7960 2.00000
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255 7.9723 2.00000
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256 8.0465 2.00000
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257 10.5295 0.00000
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258 10.5295 0.00000
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259 10.6199 0.00000
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|
260 10.6845 0.00000
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261 10.6845 0.00000
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262 11.0038 0.00000
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263 11.1526 0.00000
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264 11.1526 0.00000
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265 11.2022 0.00000
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266 11.3906 0.00000
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267 11.3906 0.00000
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268 11.7815 0.00000
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269 11.9450 0.00000
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270 12.0338 0.00000
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271 12.0533 0.00000
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272 12.1502 0.00000
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273 12.2409 0.00000
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275 12.3295 0.00000
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276 12.4355 0.00000
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277 12.4355 0.00000
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278 12.6212 0.00000
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279 12.6212 0.00000
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280 12.7372 0.00000
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281 12.7372 0.00000
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282 12.7372 0.00000
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283 12.7912 0.00000
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284 12.8580 0.00000
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285 12.8754 0.00000
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286 12.9053 0.00000
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287 12.9053 0.00000
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288 12.9601 0.00000
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290 12.9601 0.00000
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291 12.9840 0.00000
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292 12.9954 0.00000
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293 13.0432 0.00000
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294 13.0432 0.00000
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295 13.0793 0.00000
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296 13.1946 0.00000
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297 13.3565 0.00000
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298 13.3565 0.00000
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299 13.3565 0.00000
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300 13.3652 0.00000
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301 13.3652 0.00000
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319 14.0744 0.00000
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320 14.1100 0.00000
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321 14.1751 0.00000
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k-point 3 : 0.0000 0.3333 0.0000
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|
band No. band energies occupation
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|
1 -7.2247 2.00000
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3 -6.4307 2.00000
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10 -5.6734 2.00000
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11 -5.5054 2.00000
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27 -4.1007 2.00000
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29 -3.9313 2.00000
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124 2.9712 2.00000
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130 3.4244 2.00000
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140 3.7637 2.00000
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141 3.7705 2.00000
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144 3.8537 2.00000
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145 3.8917 2.00000
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146 3.8917 2.00000
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157 4.5544 2.00000
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160 4.6570 2.00000
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161 4.6948 2.00000
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162 4.7589 2.00000
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163 4.7879 2.00000
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165 4.9188 2.00000
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168 4.9987 2.00000
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173 5.1094 2.00000
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178 5.2384 2.00000
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179 5.2384 2.00000
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180 5.2586 2.00000
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184 5.4342 2.00000
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189 5.5512 2.00000
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190 5.6354 2.00000
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191 5.6379 2.00000
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193 5.6473 2.00000
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194 5.7114 2.00000
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195 5.7140 2.00000
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196 5.7288 2.00000
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201 5.8382 2.00000
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204 5.9001 2.00000
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205 5.9371 2.00000
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206 5.9624 2.00000
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207 5.9659 2.00000
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209 5.9807 2.00000
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211 6.0564 2.00000
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255 7.8954 2.00000
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257 10.7601 0.00000
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258 10.8636 0.00000
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259 10.8759 0.00000
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260 10.9227 0.00000
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261 11.0565 0.00000
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264 11.3690 0.00000
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265 11.3690 0.00000
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270 11.6861 0.00000
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271 11.7062 0.00000
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273 11.9242 0.00000
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275 12.0996 0.00000
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276 12.2005 0.00000
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280 12.4961 0.00000
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281 12.5891 0.00000
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286 12.8281 0.00000
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287 12.8712 0.00000
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288 12.8712 0.00000
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293 13.1704 0.00000
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303 13.5326 0.00000
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k-point 6 : 0.0000 0.0000 0.3333
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260 11.1543 0.00000
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265 11.5347 0.00000
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257 10.9494 0.00000
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260 11.1723 0.00000
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264 11.5072 0.00000
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265 11.5249 0.00000
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|
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275 11.9350 0.00000
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276 11.9446 0.00000
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280 12.4299 0.00000
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281 12.4343 0.00000
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285 12.8569 0.00000
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286 12.9514 0.00000
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287 12.9813 0.00000
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288 13.0074 0.00000
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k-point 14 : 0.3333 -0.3333 -0.3333
|
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band No. band energies occupation
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|
1 -7.0057 2.00000
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10 -5.3844 2.00000
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11 -5.3124 2.00000
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12 -5.3021 2.00000
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13 -5.0985 2.00000
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14 -5.0593 2.00000
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15 -4.9951 2.00000
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18 -4.8507 2.00000
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20 -4.6954 2.00000
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22 -4.6051 2.00000
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23 -4.5282 2.00000
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24 -4.4139 2.00000
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25 -4.3328 2.00000
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26 -4.1867 2.00000
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27 -4.1867 2.00000
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28 -4.1441 2.00000
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29 -4.0637 2.00000
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30 -3.9224 2.00000
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31 -3.9110 2.00000
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32 -3.8459 2.00000
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33 -3.8459 2.00000
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34 -3.8348 2.00000
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35 -3.7763 2.00000
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36 -3.6501 2.00000
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37 -3.6118 2.00000
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38 -3.5802 2.00000
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39 -3.5070 2.00000
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40 -3.4895 2.00000
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41 -3.4479 2.00000
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42 -3.3808 2.00000
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43 -3.3315 2.00000
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44 -3.2385 2.00000
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45 -3.1854 2.00000
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46 -3.1499 2.00000
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47 -3.0704 2.00000
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48 -2.9953 2.00000
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49 -2.8520 2.00000
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50 -2.8401 2.00000
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51 -2.8401 2.00000
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52 -2.8343 2.00000
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53 -2.7933 2.00000
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54 -2.6966 2.00000
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55 -2.6329 2.00000
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56 -2.6133 2.00000
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57 -2.6030 2.00000
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58 -2.5280 2.00000
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59 -2.4841 2.00000
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60 -2.4530 2.00000
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61 -2.4157 2.00000
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62 -2.3769 2.00000
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63 -2.3540 2.00000
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64 -2.3540 2.00000
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65 -0.0286 2.00000
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66 0.1156 2.00000
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67 0.2628 2.00000
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68 0.2766 2.00000
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69 0.3020 2.00000
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70 0.3150 2.00000
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71 0.3150 2.00000
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72 0.4358 2.00000
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73 0.4404 2.00000
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74 0.4614 2.00000
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75 0.5133 2.00000
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76 0.5305 2.00000
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77 0.6298 2.00000
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78 0.6298 2.00000
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79 0.6441 2.00000
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80 0.7006 2.00000
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81 0.7103 2.00000
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82 0.7781 2.00000
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83 0.8255 2.00000
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84 0.8902 2.00000
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85 0.8983 2.00000
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86 0.9380 2.00000
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87 1.0094 2.00000
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88 1.0221 2.00000
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89 1.0299 2.00000
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90 1.0745 2.00000
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91 1.1169 2.00000
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92 1.1173 2.00000
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93 1.2051 2.00000
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94 1.2051 2.00000
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95 1.2309 2.00000
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96 1.2351 2.00000
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97 1.2552 2.00000
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98 1.2609 2.00000
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99 1.2872 2.00000
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100 1.3807 2.00000
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101 1.4033 2.00000
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102 1.8026 2.00000
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103 1.8608 2.00000
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104 1.8608 2.00000
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105 1.8886 2.00000
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106 1.9086 2.00000
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107 1.9890 2.00000
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108 2.1243 2.00000
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109 2.1252 2.00000
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110 2.1623 2.00000
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111 2.1776 2.00000
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112 2.2162 2.00000
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113 2.2187 2.00000
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114 2.2329 2.00000
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115 2.5160 2.00000
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116 2.6144 2.00000
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117 2.6888 2.00000
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118 2.7350 2.00000
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119 2.7816 2.00000
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120 2.7982 2.00000
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121 2.8919 2.00000
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122 2.8995 2.00000
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123 3.1161 2.00000
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124 3.1180 2.00000
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125 3.1398 2.00000
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126 3.1668 2.00000
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127 3.1683 2.00000
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128 3.1901 2.00000
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129 3.3782 2.00000
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130 3.3807 2.00000
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131 3.3808 2.00000
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132 3.4482 2.00000
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133 3.4521 2.00000
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134 3.5239 2.00000
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135 3.5433 2.00000
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136 3.5433 2.00000
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137 3.6442 2.00000
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138 3.7291 2.00000
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139 3.9498 2.00000
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140 3.9498 2.00000
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141 3.9594 2.00000
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142 3.9708 2.00000
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143 3.9757 2.00000
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144 4.0099 2.00000
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|
145 4.1592 2.00000
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|
146 4.1707 2.00000
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|
147 4.1866 2.00000
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148 4.2583 2.00000
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|
149 4.2625 2.00000
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|
150 4.3078 2.00000
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|
151 4.3363 2.00000
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152 4.3470 2.00000
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153 4.3742 2.00000
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154 4.3746 2.00000
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155 4.4209 2.00000
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156 4.4280 2.00000
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157 4.4902 2.00000
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|
158 4.4998 2.00000
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159 4.4998 2.00000
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160 4.5040 2.00000
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|
161 4.5169 2.00000
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162 4.5725 2.00000
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|
163 4.5854 2.00000
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|
164 4.6846 2.00000
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|
165 4.7112 2.00000
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|
166 4.7387 2.00000
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167 4.7430 2.00000
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|
168 4.7430 2.00000
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|
169 4.8738 2.00000
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|
170 4.9094 2.00000
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|
171 4.9352 2.00000
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|
172 4.9511 2.00000
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|
173 5.0667 2.00000
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|
174 5.1268 2.00000
|
|
175 5.1389 2.00000
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|
176 5.1449 2.00000
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|
177 5.1517 2.00000
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|
178 5.1684 2.00000
|
|
179 5.1792 2.00000
|
|
180 5.2119 2.00000
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|
181 5.2706 2.00000
|
|
182 5.2921 2.00000
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|
183 5.2927 2.00000
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|
184 5.2940 2.00000
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|
185 5.3394 2.00000
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|
186 5.3469 2.00000
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|
187 5.3469 2.00000
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|
188 5.3840 2.00000
|
|
189 5.4534 2.00000
|
|
190 5.5201 2.00000
|
|
191 5.5205 2.00000
|
|
192 5.5994 2.00000
|
|
193 5.6167 2.00000
|
|
194 5.6391 2.00000
|
|
195 5.7700 2.00000
|
|
196 5.7919 2.00000
|
|
197 5.8426 2.00000
|
|
198 5.8727 2.00000
|
|
199 5.9037 2.00000
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|
200 5.9082 2.00000
|
|
201 5.9596 2.00000
|
|
202 5.9763 2.00000
|
|
203 5.9954 2.00000
|
|
204 6.0674 2.00000
|
|
205 6.0730 2.00000
|
|
206 6.0758 2.00000
|
|
207 6.1042 2.00000
|
|
208 6.1042 2.00000
|
|
209 6.1301 2.00000
|
|
210 6.1541 2.00000
|
|
211 6.1642 2.00000
|
|
212 6.1716 2.00000
|
|
213 6.1785 2.00000
|
|
214 6.2285 2.00000
|
|
215 6.2324 2.00000
|
|
216 6.2818 2.00000
|
|
217 6.3576 2.00000
|
|
218 6.3663 2.00000
|
|
219 6.3767 2.00000
|
|
220 6.4171 2.00000
|
|
221 6.4672 2.00000
|
|
222 6.4776 2.00000
|
|
223 6.4821 2.00000
|
|
224 6.4821 2.00000
|
|
225 6.5060 2.00000
|
|
226 6.5138 2.00000
|
|
227 6.5188 2.00000
|
|
228 6.5655 2.00000
|
|
229 6.5701 2.00000
|
|
230 6.5736 2.00000
|
|
231 6.5951 2.00000
|
|
232 6.6557 2.00000
|
|
233 6.6651 2.00000
|
|
234 6.6703 2.00000
|
|
235 6.6837 2.00000
|
|
236 6.7431 2.00000
|
|
237 6.7886 2.00000
|
|
238 6.8064 2.00000
|
|
239 6.8280 2.00000
|
|
240 6.8307 2.00000
|
|
241 6.9293 2.00000
|
|
242 6.9375 2.00000
|
|
243 6.9871 2.00000
|
|
244 7.0742 2.00000
|
|
245 7.1129 2.00000
|
|
246 7.1559 2.00000
|
|
247 7.1733 2.00000
|
|
248 7.3007 2.00000
|
|
249 7.4067 2.00000
|
|
250 7.4128 2.00000
|
|
251 7.4293 2.00000
|
|
252 7.4301 2.00000
|
|
253 7.5326 2.00000
|
|
254 7.6459 2.00000
|
|
255 7.7209 2.00000
|
|
256 7.8527 2.00000
|
|
257 10.9005 0.00000
|
|
258 11.0822 0.00000
|
|
259 11.1286 0.00000
|
|
260 11.1543 0.00000
|
|
261 11.2789 0.00000
|
|
262 11.2827 0.00000
|
|
263 11.3621 0.00000
|
|
264 11.4979 0.00000
|
|
265 11.5347 0.00000
|
|
266 11.5372 0.00000
|
|
267 11.5945 0.00000
|
|
268 11.6573 0.00000
|
|
269 11.6574 0.00000
|
|
270 11.7043 0.00000
|
|
271 11.7316 0.00000
|
|
272 11.7963 0.00000
|
|
273 11.8118 0.00000
|
|
274 11.9003 0.00000
|
|
275 11.9003 0.00000
|
|
276 11.9904 0.00000
|
|
277 12.0106 0.00000
|
|
278 12.0829 0.00000
|
|
279 12.2184 0.00000
|
|
280 12.4265 0.00000
|
|
281 12.4695 0.00000
|
|
282 12.6711 0.00000
|
|
283 12.7014 0.00000
|
|
284 12.7907 0.00000
|
|
285 12.8660 0.00000
|
|
286 12.9403 0.00000
|
|
287 13.0162 0.00000
|
|
288 13.0185 0.00000
|
|
289 13.0255 0.00000
|
|
290 13.0729 0.00000
|
|
291 13.1245 0.00000
|
|
292 13.1329 0.00000
|
|
293 13.1940 0.00000
|
|
294 13.2208 0.00000
|
|
295 13.2661 0.00000
|
|
296 13.2664 0.00000
|
|
297 13.2664 0.00000
|
|
298 13.3016 0.00000
|
|
299 13.3356 0.00000
|
|
300 13.4648 0.00000
|
|
301 13.5744 0.00000
|
|
302 13.5869 0.00000
|
|
303 13.6336 0.00000
|
|
304 13.6677 0.00000
|
|
305 13.7181 0.00000
|
|
306 13.7276 0.00000
|
|
307 13.8244 0.00000
|
|
308 13.8584 0.00000
|
|
309 13.8622 0.00000
|
|
310 13.8644 0.00000
|
|
311 13.9103 0.00000
|
|
312 13.9103 0.00000
|
|
313 13.9336 0.00000
|
|
314 14.0009 0.00000
|
|
315 14.0116 0.00000
|
|
316 14.0658 0.00000
|
|
317 14.0963 0.00000
|
|
318 14.1916 0.00000
|
|
319 14.1986 0.00000
|
|
320 14.2867 0.00000
|
|
321 14.7820 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
|
|
18.084 25.228 -0.000 0.002 -0.000 -0.000 0.005 -0.000
|
|
25.228 35.200 -0.000 0.003 -0.000 -0.000 0.006 -0.000
|
|
-0.000 -0.000 4.123 0.000 0.000 7.680 0.000 0.000
|
|
0.002 0.003 0.000 4.123 -0.000 0.000 7.680 -0.000
|
|
-0.000 -0.000 0.000 -0.000 4.123 0.000 -0.000 7.680
|
|
-0.000 -0.000 7.680 0.000 0.000 14.319 0.000 0.000
|
|
0.005 0.006 0.000 7.680 -0.000 0.000 14.319 -0.000
|
|
-0.000 -0.000 0.000 -0.000 7.680 0.000 -0.000 14.319
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.817 -3.513 0.000 -0.027 -0.000 -0.000 0.013 0.000
|
|
-3.513 1.723 -0.000 0.011 0.000 0.000 -0.005 -0.000
|
|
0.000 -0.000 3.868 0.000 0.000 -1.041 -0.000 -0.000
|
|
-0.027 0.011 0.000 3.908 0.000 0.000 -1.055 -0.000
|
|
-0.000 0.000 0.000 0.000 3.868 -0.000 -0.000 -1.041
|
|
-0.000 0.000 -1.041 0.000 -0.000 0.296 -0.000 0.000
|
|
0.013 -0.005 -0.000 -1.055 -0.000 -0.000 0.300 0.000
|
|
0.000 -0.000 -0.000 -0.000 -1.041 0.000 0.000 0.296
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 0.8340: real time 0.8360
|
|
FORLOC: cpu time 0.0130: real time 0.0130
|
|
FORNL : cpu time 5.9316: real time 5.9419
|
|
STRESS: cpu time 12.3966: real time 12.4176
|
|
FORCOR: cpu time 0.0354: real time 0.0354
|
|
FORHAR: cpu time 0.0121: real time 0.0121
|
|
MIXING: cpu time 0.0409: real time 0.0410
|
|
OFIELD: cpu time 0.0000: real time 0.0000
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 710.18971 710.18971 710.18971
|
|
Ewald -6078.12993 -6078.13457 -6003.22125 0.00000 -0.01054 -0.00000
|
|
Hartree 672.46140 672.46422 713.98728 0.00000 -0.00103 -0.00000
|
|
E(xc) -1819.54167 -1819.54204 -1817.92620 0.00000 0.00010 -0.00000
|
|
Local -1293.19413 -1293.19462 -1400.16235 -0.00000 0.01121 0.00000
|
|
n-local 2163.37526 2163.36912 2150.21473 0.00000 -0.00158 0.00000
|
|
augment -367.28158 -367.28472 -366.65214 0.00000 0.00004 -0.00000
|
|
Kinetic 6012.95062 6012.94091 6014.98150 -0.00000 0.00127 0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 0.82968 0.80801 1.41128 0.00000 -0.00052 0.00000
|
|
in kB 0.99508 0.96910 1.69263 0.00000 -0.00062 0.00000
|
|
external pressure = 1.22 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
|
|
-----------------------------------------------------------------------------------------------
|
|
-.151E-08 0.523E-03 -.343E+01 -.182E-13 -.250E-03 0.275E+01 0.219E-08 -.221E-03 0.324E+00 -.118E-08 0.203E-08 0.370E-07
|
|
0.381E-08 -.491E-04 0.125E+01 0.000E+00 -.594E-04 -.103E+01 -.221E-08 -.201E-04 0.135E+00 -.264E-08 -.767E-08 0.475E-06
|
|
-.227E-08 -.451E-05 0.245E+00 -.258E-13 0.116E-03 -.173E+00 0.505E-08 -.214E-04 -.628E+00 -.583E-09 0.103E-08 0.756E-06
|
|
-.759E-08 0.202E-04 -.184E+01 0.160E-13 -.144E-03 0.196E+01 0.331E-08 0.284E-04 0.390E+00 0.395E-08 0.642E-08 -.114E-05
|
|
-.321E-08 0.726E-03 -.343E+01 0.571E-13 -.521E-03 0.275E+01 0.187E-08 -.299E-03 0.324E+00 0.447E-09 -.132E-08 0.259E-07
|
|
0.745E-08 0.191E-03 0.125E+01 0.235E-13 -.260E-03 -.103E+01 0.588E-09 -.917E-04 0.135E+00 -.678E-08 0.350E-08 0.468E-06
|
|
0.371E-08 0.665E-04 0.245E+00 -.342E-13 0.441E-04 -.173E+00 0.380E-08 -.203E-04 -.628E+00 -.559E-08 0.229E-08 0.758E-06
|
|
-.888E-08 -.465E-03 -.184E+01 -.284E-13 0.294E-03 0.196E+01 0.516E-08 0.148E-03 0.390E+00 0.413E-08 -.963E-08 -.114E-05
|
|
-.924E-09 0.699E-03 -.343E+01 -.311E-13 -.477E-03 0.275E+01 0.424E-08 -.305E-03 0.324E+00 -.276E-08 0.102E-08 0.384E-07
|
|
0.343E-08 -.143E-03 0.125E+01 -.284E-13 0.883E-05 -.103E+01 -.327E-10 -.288E-04 0.135E+00 -.283E-08 -.280E-08 0.471E-06
|
|
-.211E-08 0.670E-04 0.245E+00 -.862E-13 0.335E-04 -.173E+00 0.166E-08 -.160E-04 -.628E+00 0.323E-08 0.135E-08 0.758E-06
|
|
-.111E-07 -.131E-03 -.184E+01 0.373E-13 -.255E-06 0.196E+01 0.480E-08 0.392E-04 0.390E+00 0.644E-08 0.458E-08 -.114E-05
|
|
-.185E-08 0.723E-03 -.343E+01 0.488E-14 -.517E-03 0.275E+01 0.398E-08 -.303E-03 0.324E+00 -.146E-08 -.163E-08 0.262E-07
|
|
0.899E-08 -.470E-04 0.125E+01 -.426E-13 -.704E-04 -.103E+01 -.208E-08 -.156E-04 0.135E+00 -.663E-08 0.757E-08 0.472E-06
|
|
0.568E-08 0.603E-04 0.245E+00 -.799E-14 0.368E-04 -.173E+00 0.402E-08 -.143E-04 -.628E+00 -.924E-08 0.135E-08 0.758E-06
|
|
-.838E-08 -.164E-03 -.184E+01 0.178E-14 0.405E-04 0.196E+01 0.377E-08 0.373E-04 0.390E+00 0.325E-08 -.102E-07 -.114E-05
|
|
-.718E-08 0.523E-03 -.343E+01 0.130E-14 -.250E-03 0.275E+01 0.356E-08 -.221E-03 0.324E+00 0.517E-08 0.169E-08 0.360E-07
|
|
0.368E-09 -.491E-04 0.125E+01 0.256E-13 -.594E-04 -.103E+01 -.112E-08 -.200E-04 0.135E+00 0.235E-08 -.965E-08 0.459E-06
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-.483E-08 -.266E-04 0.387E+01 0.355E-14 0.113E-04 -.409E+01 -.245E-09 0.117E-03 -.472E+00 0.591E-08 -.661E-08 0.328E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
-.159E-06 0.254E-02 -.116E+02 -.238E-12 0.218E-12 -.103E-12 0.280E-06 -.360E-02 0.116E+02 -.414E-07 -.358E-07 0.154E-05
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.53069 -0.000000 0.000060 -0.352295
|
|
1.54402 4.45721 7.57719 -0.000000 -0.000120 0.348311
|
|
0.00000 0.00000 0.00485 0.000000 0.000098 -0.556734
|
|
0.00000 0.00000 5.04702 -0.000000 -0.000087 0.506259
|
|
0.00000 3.56577 2.53069 -0.000000 -0.000087 -0.352298
|
|
0.00000 1.78289 7.57719 0.000000 -0.000152 0.348306
|
|
1.54402 2.67433 0.00485 0.000000 0.000099 -0.556708
|
|
1.54402 2.67433 5.04702 -0.000000 -0.000015 0.506265
|
|
1.54402 6.24010 2.53069 -0.000000 -0.000075 -0.352297
|
|
1.54402 9.80586 7.57719 -0.000000 -0.000155 0.348313
|
|
0.00000 5.34865 0.00485 0.000000 0.000093 -0.556719
|
|
0.00000 5.34865 5.04702 -0.000000 -0.000084 0.506262
|
|
0.00000 8.91442 2.53069 0.000000 -0.000090 -0.352297
|
|
0.00000 7.13154 7.57719 -0.000000 -0.000125 0.348307
|
|
1.54402 8.02298 0.00485 -0.000000 0.000091 -0.556722
|
|
1.54402 8.02298 5.04702 -0.000000 -0.000078 0.506269
|
|
4.63208 0.89144 2.53069 0.000000 0.000060 -0.352295
|
|
4.63208 4.45721 7.57719 0.000000 -0.000120 0.348311
|
|
3.08805 0.00000 0.00485 -0.000000 0.000098 -0.556734
|
|
3.08805 0.00000 5.04702 0.000000 -0.000087 0.506259
|
|
3.08805 3.56577 2.53069 -0.000000 -0.000087 -0.352298
|
|
3.08805 1.78289 7.57719 -0.000000 -0.000152 0.348306
|
|
4.63208 2.67433 0.00485 0.000000 0.000099 -0.556708
|
|
4.63208 2.67433 5.04702 -0.000000 -0.000015 0.506265
|
|
4.63208 6.24010 2.53069 0.000000 -0.000075 -0.352297
|
|
4.63208 9.80586 7.57719 0.000000 -0.000155 0.348313
|
|
3.08805 5.34865 0.00485 -0.000000 0.000093 -0.556719
|
|
3.08805 5.34865 5.04702 -0.000000 -0.000084 0.506262
|
|
3.08805 8.91442 2.53069 -0.000000 -0.000090 -0.352297
|
|
3.08805 7.13154 7.57719 -0.000000 -0.000125 0.348307
|
|
4.63208 8.02298 0.00485 0.000000 0.000091 -0.556722
|
|
4.63208 8.02298 5.04702 0.000000 -0.000078 0.506269
|
|
7.72012 0.89144 2.53069 -0.000000 0.000060 -0.352295
|
|
7.72012 4.45721 7.57719 -0.000000 -0.000120 0.348311
|
|
6.17610 0.00000 0.00485 0.000000 0.000098 -0.556734
|
|
6.17610 0.00000 5.04702 -0.000000 -0.000087 0.506259
|
|
6.17610 3.56577 2.53069 -0.000000 -0.000087 -0.352298
|
|
6.17610 1.78289 7.57719 0.000000 -0.000152 0.348306
|
|
7.72012 2.67433 0.00485 0.000000 0.000099 -0.556708
|
|
7.72012 2.67433 5.04702 -0.000000 -0.000015 0.506265
|
|
7.72012 6.24010 2.53069 -0.000000 -0.000075 -0.352297
|
|
7.72012 9.80586 7.57719 -0.000000 -0.000155 0.348313
|
|
6.17610 5.34865 0.00485 0.000000 0.000093 -0.556719
|
|
6.17610 5.34865 5.04702 -0.000000 -0.000084 0.506262
|
|
6.17610 8.91442 2.53069 0.000000 -0.000090 -0.352297
|
|
6.17610 7.13154 7.57719 0.000000 -0.000125 0.348307
|
|
7.72012 8.02298 0.00485 0.000000 0.000091 -0.556722
|
|
7.72012 8.02298 5.04702 -0.000000 -0.000078 0.506269
|
|
10.80818 0.89144 2.53069 -0.000000 0.000060 -0.352295
|
|
10.80818 4.45721 7.57719 0.000000 -0.000120 0.348311
|
|
9.26415 0.00000 0.00485 -0.000000 0.000098 -0.556734
|
|
9.26415 0.00000 5.04702 -0.000000 -0.000087 0.506259
|
|
9.26415 3.56577 2.53069 -0.000000 -0.000087 -0.352298
|
|
9.26415 1.78289 7.57719 -0.000000 -0.000152 0.348306
|
|
10.80818 2.67433 0.00485 -0.000000 0.000099 -0.556708
|
|
10.80818 2.67433 5.04702 -0.000000 -0.000015 0.506265
|
|
10.80818 6.24010 2.53069 -0.000000 -0.000075 -0.352297
|
|
10.80818 9.80586 7.57719 -0.000000 -0.000155 0.348313
|
|
9.26415 5.34865 0.00485 -0.000000 0.000093 -0.556719
|
|
9.26415 5.34865 5.04702 -0.000000 -0.000084 0.506262
|
|
9.26415 8.91442 2.53069 -0.000000 -0.000090 -0.352297
|
|
9.26415 7.13154 7.57719 -0.000000 -0.000125 0.348307
|
|
10.80818 8.02298 0.00485 0.000000 0.000091 -0.556722
|
|
10.80818 8.02298 5.04702 0.000000 -0.000078 0.506269
|
|
1.54402 0.89144 4.43297 0.000000 -0.000077 -0.195440
|
|
1.54402 4.45721 9.47693 0.000000 -0.000093 0.196036
|
|
0.00000 0.00000 1.87353 -0.000000 0.000061 0.742552
|
|
0.00000 10.69730 6.96842 -0.000000 0.000200 -0.688710
|
|
0.00000 3.56576 4.43297 0.000000 0.000068 -0.195433
|
|
0.00000 1.78289 9.47693 0.000000 -0.000099 0.196036
|
|
1.54402 2.67433 1.87353 0.000000 0.000061 0.742556
|
|
1.54402 2.67433 6.96842 -0.000000 0.000106 -0.688709
|
|
1.54402 6.24009 4.43297 0.000000 0.000063 -0.195440
|
|
1.54402 9.80586 9.47693 0.000000 -0.000091 0.196046
|
|
0.00000 5.34865 1.87353 0.000000 0.000104 0.742553
|
|
0.00000 5.34865 6.96842 -0.000000 0.000113 -0.688708
|
|
0.00000 8.91441 4.43297 0.000000 0.000087 -0.195446
|
|
0.00000 7.13154 9.47693 0.000000 -0.000092 0.196040
|
|
1.54402 8.02298 1.87353 0.000000 0.000104 0.742553
|
|
1.54402 8.02298 6.96842 -0.000000 0.000110 -0.688706
|
|
4.63208 0.89144 4.43297 0.000000 -0.000077 -0.195440
|
|
4.63208 4.45721 9.47693 0.000000 -0.000093 0.196036
|
|
3.08805 0.00000 1.87353 0.000000 0.000061 0.742552
|
|
3.08805 10.69730 6.96842 -0.000000 0.000200 -0.688710
|
|
3.08805 3.56576 4.43297 0.000000 0.000068 -0.195433
|
|
3.08805 1.78289 9.47693 0.000000 -0.000099 0.196036
|
|
4.63208 2.67433 1.87353 0.000000 0.000061 0.742556
|
|
4.63208 2.67433 6.96842 -0.000000 0.000106 -0.688709
|
|
4.63208 6.24009 4.43297 -0.000000 0.000063 -0.195440
|
|
4.63208 9.80586 9.47693 0.000000 -0.000091 0.196046
|
|
3.08805 5.34865 1.87353 0.000000 0.000104 0.742553
|
|
3.08805 5.34865 6.96842 -0.000000 0.000113 -0.688708
|
|
3.08805 8.91441 4.43297 0.000000 0.000087 -0.195446
|
|
3.08805 7.13154 9.47693 0.000000 -0.000092 0.196040
|
|
4.63208 8.02298 1.87353 -0.000000 0.000104 0.742553
|
|
4.63208 8.02298 6.96842 0.000000 0.000110 -0.688706
|
|
7.72012 0.89144 4.43297 0.000000 -0.000077 -0.195440
|
|
7.72012 4.45721 9.47693 0.000000 -0.000093 0.196036
|
|
6.17610 0.00000 1.87353 -0.000000 0.000061 0.742552
|
|
6.17610 10.69730 6.96842 -0.000000 0.000200 -0.688710
|
|
6.17610 3.56576 4.43297 0.000000 0.000068 -0.195433
|
|
6.17610 1.78289 9.47693 0.000000 -0.000099 0.196036
|
|
7.72012 2.67433 1.87353 0.000000 0.000061 0.742556
|
|
7.72012 2.67433 6.96842 -0.000000 0.000106 -0.688709
|
|
7.72012 6.24009 4.43297 0.000000 0.000063 -0.195440
|
|
7.72012 9.80586 9.47693 0.000000 -0.000091 0.196046
|
|
6.17610 5.34865 1.87353 -0.000000 0.000104 0.742553
|
|
6.17610 5.34865 6.96842 -0.000000 0.000113 -0.688708
|
|
6.17610 8.91441 4.43297 -0.000000 0.000087 -0.195446
|
|
6.17610 7.13154 9.47693 0.000000 -0.000092 0.196040
|
|
7.72012 8.02298 1.87353 0.000000 0.000104 0.742553
|
|
7.72012 8.02298 6.96842 -0.000000 0.000110 -0.688706
|
|
10.80818 0.89144 4.43297 -0.000000 -0.000077 -0.195440
|
|
10.80818 4.45721 9.47693 -0.000000 -0.000093 0.196036
|
|
9.26415 0.00000 1.87353 0.000000 0.000061 0.742552
|
|
9.26415 10.69730 6.96842 -0.000000 0.000200 -0.688710
|
|
9.26415 3.56576 4.43297 0.000000 0.000068 -0.195433
|
|
9.26415 1.78289 9.47693 0.000000 -0.000099 0.196036
|
|
10.80818 2.67433 1.87353 0.000000 0.000061 0.742556
|
|
10.80818 2.67433 6.96842 0.000000 0.000106 -0.688709
|
|
10.80818 6.24009 4.43297 0.000000 0.000063 -0.195440
|
|
10.80818 9.80586 9.47693 0.000000 -0.000091 0.196046
|
|
9.26415 5.34865 1.87353 0.000000 0.000104 0.742553
|
|
9.26415 5.34865 6.96842 -0.000000 0.000113 -0.688708
|
|
9.26415 8.91441 4.43297 0.000000 0.000087 -0.195446
|
|
9.26415 7.13154 9.47693 0.000000 -0.000092 0.196040
|
|
10.80818 8.02298 1.87353 -0.000000 0.000104 0.742553
|
|
10.80818 8.02298 6.96842 0.000000 0.000110 -0.688706
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000000 -0.001057 0.004351
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93489395 eV
|
|
|
|
energy without entropy= -963.93489395 energy(sigma->0) = -963.93489395
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1194: real time 0.1831
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
0.82968 -0.00000 0.00000
|
|
0.00000 0.80801 -0.00052
|
|
0.00000 -0.00052 1.41128
|
|
FORCES: max atom, RMS 0.742556 0.489133
|
|
FORCE total and by dimension 5.533905 0.742556
|
|
Stress total and by dimension 1.825641 1.411280
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 436.5344: real time 437.5601
|
|
LRDIAG: cpu time 2.7897: real time 2.7954
|
|
LRDIIS: cpu time 19.1858: real time 19.2515
|
|
--------------------------------------------
|
|
LOOP: cpu time 458.5099: real time 459.6072
|
|
|
|
free energy TOTEN = -2842.31706052 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 435.2332: real time 436.4878
|
|
LRDIAG: cpu time 2.7681: real time 2.7706
|
|
LRDIIS: cpu time 11.6691: real time 11.6885
|
|
--------------------------------------------
|
|
LOOP: cpu time 449.6704: real time 450.9469
|
|
|
|
free energy TOTEN = -1861.12753135 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 433.8746: real time 434.4412
|
|
LRDIAG: cpu time 1.9716: real time 1.9732
|
|
LRDIIS: cpu time 12.0863: real time 12.0999
|
|
--------------------------------------------
|
|
LOOP: cpu time 447.9325: real time 448.5143
|
|
|
|
free energy TOTEN = -1865.27486035 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 2.1369: real time 2.1385
|
|
LRDIIS: cpu time 12.5896: real time 12.6094
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.7265: real time 14.7479
|
|
|
|
free energy TOTEN = -1865.43939981 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9783: real time 1.9796
|
|
LRDIIS: cpu time 12.8006: real time 12.8139
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.7789: real time 14.7935
|
|
|
|
free energy TOTEN = -1865.44540573 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9789: real time 1.9802
|
|
LRDIIS: cpu time 13.4078: real time 13.4378
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.3867: real time 15.4179
|
|
|
|
free energy TOTEN = -1865.44453401 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9698: real time 1.9711
|
|
LRDIIS: cpu time 14.1916: real time 14.2064
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.1614: real time 16.1775
|
|
|
|
free energy TOTEN = -1865.44606304 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9677: real time 1.9691
|
|
LRDIIS: cpu time 14.8319: real time 14.8470
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.7997: real time 16.8161
|
|
|
|
free energy TOTEN = -1865.44640317 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9675: real time 1.9736
|
|
LRDIIS: cpu time 15.5938: real time 15.6097
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.5613: real time 17.5833
|
|
|
|
free energy TOTEN = -1865.44584657 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 434.1943: real time 434.6206
|
|
LRDIAG: cpu time 2.7756: real time 2.7778
|
|
LRDIIS: cpu time 19.1330: real time 19.1607
|
|
--------------------------------------------
|
|
LOOP: cpu time 456.1029: real time 456.5592
|
|
|
|
free energy TOTEN = -2689.21180652 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 434.2153: real time 434.6417
|
|
LRDIAG: cpu time 2.8505: real time 2.8525
|
|
LRDIIS: cpu time 11.7612: real time 11.7737
|
|
--------------------------------------------
|
|
LOOP: cpu time 448.8270: real time 449.2679
|
|
|
|
free energy TOTEN = -1860.59314249 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 435.9360: real time 436.3831
|
|
LRDIAG: cpu time 1.9806: real time 1.9820
|
|
LRDIIS: cpu time 12.1542: real time 12.1666
|
|
--------------------------------------------
|
|
LOOP: cpu time 450.0707: real time 450.5318
|
|
|
|
free energy TOTEN = -1864.47618444 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9776: real time 1.9805
|
|
LRDIIS: cpu time 12.6311: real time 12.6487
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.6086: real time 14.6292
|
|
|
|
free energy TOTEN = -1864.58571544 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9783: real time 1.9798
|
|
LRDIIS: cpu time 12.9153: real time 12.9286
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.8936: real time 14.9083
|
|
|
|
free energy TOTEN = -1864.58714913 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9776: real time 1.9791
|
|
LRDIIS: cpu time 13.5588: real time 13.5779
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.5364: real time 15.5570
|
|
|
|
free energy TOTEN = -1864.58126451 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9615: real time 1.9631
|
|
LRDIIS: cpu time 14.3719: real time 14.3865
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.3333: real time 16.3496
|
|
|
|
free energy TOTEN = -1864.58594171 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9593: real time 1.9609
|
|
LRDIIS: cpu time 15.0901: real time 15.1108
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.0494: real time 17.0716
|
|
|
|
free energy TOTEN = -1864.58123724 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9585: real time 1.9598
|
|
LRDIIS: cpu time 15.8642: real time 15.8804
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.8226: real time 17.8402
|
|
|
|
free energy TOTEN = -1864.58975225 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
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HAMIL1: cpu time 435.3382: real time 435.8152
|
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LRDIAG: cpu time 2.8361: real time 2.8382
|
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LRDIIS: cpu time 19.6727: real time 19.6969
|
|
--------------------------------------------
|
|
LOOP: cpu time 457.8470: real time 458.3503
|
|
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free energy TOTEN = -2823.31302527 eV
|
|
---------------------------------------------------
|
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----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
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|
|
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HAMIL1: cpu time 434.8487: real time 435.2989
|
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LRDIAG: cpu time 2.8692: real time 2.8715
|
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LRDIIS: cpu time 11.7512: real time 11.7691
|
|
--------------------------------------------
|
|
LOOP: cpu time 449.4691: real time 449.9395
|
|
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|
free energy TOTEN = -1862.37676486 eV
|
|
---------------------------------------------------
|
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|
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----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
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HAMIL1: cpu time 435.0281: real time 435.4967
|
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LRDIAG: cpu time 1.9589: real time 1.9606
|
|
LRDIIS: cpu time 12.1857: real time 12.2039
|
|
--------------------------------------------
|
|
LOOP: cpu time 449.1726: real time 449.6612
|
|
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|
free energy TOTEN = -1866.18691646 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
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LRDIAG: cpu time 2.3404: real time 2.3421
|
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LRDIIS: cpu time 12.6542: real time 12.6680
|
|
--------------------------------------------
|
|
LOOP: cpu time 14.9946: real time 15.0101
|
|
|
|
free energy TOTEN = -1866.29660248 eV
|
|
---------------------------------------------------
|
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|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 2.1352: real time 2.1370
|
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LRDIIS: cpu time 12.9524: real time 12.9714
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.0876: real time 15.1084
|
|
|
|
free energy TOTEN = -1866.26884805 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9663: real time 1.9677
|
|
LRDIIS: cpu time 13.5096: real time 13.5241
|
|
--------------------------------------------
|
|
LOOP: cpu time 15.4759: real time 15.4918
|
|
|
|
free energy TOTEN = -1866.27865719 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
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LRDIAG: cpu time 1.9560: real time 1.9577
|
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LRDIIS: cpu time 14.2129: real time 14.2294
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.1689: real time 16.1871
|
|
|
|
free energy TOTEN = -1866.28401260 eV
|
|
---------------------------------------------------
|
|
|
|
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|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.9648: real time 1.9702
|
|
LRDIIS: cpu time 15.0002: real time 15.0167
|
|
--------------------------------------------
|
|
LOOP: cpu time 16.9650: real time 16.9869
|
|
|
|
free energy TOTEN = -1866.27453542 eV
|
|
---------------------------------------------------
|
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|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
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|
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LRDIAG: cpu time 2.0394: real time 2.0408
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LRDIIS: cpu time 15.8501: real time 15.8694
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.8894: real time 17.9102
|
|
|
|
free energy TOTEN = -1866.28445899 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
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|
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Linear response to external field (no local field effect), progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3954: real time 2.3979
|
|
HAMIL1: cpu time 4.9495: real time 4.9548
|
|
LRDIAG: cpu time 2.1258: real time 2.1276
|
|
LRDIIS: cpu time 13.4929: real time 13.5163
|
|
LRDIAG: cpu time 2.7537: real time 2.7563
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.7175: real time 25.7529
|
|
|
|
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 = -22.48954929
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48954929 eV
|
|
|
|
energy without entropy = -22.48954929
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3318: real time 2.3344
|
|
HAMIL1: cpu time 4.8633: real time 4.8685
|
|
LRDIAG: cpu time 2.1171: real time 2.1189
|
|
LRDIIS: cpu time 11.9371: real time 11.9508
|
|
LRDIAG: cpu time 2.8533: real time 2.8556
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.1026: real time 24.1284
|
|
|
|
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 = -23.08411267
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08411267 eV
|
|
|
|
energy without entropy = -23.08411267
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4151: real time 2.4241
|
|
HAMIL1: cpu time 4.9316: real time 4.9367
|
|
LRDIAG: cpu time 2.2373: real time 2.2390
|
|
LRDIIS: cpu time 12.0687: real time 12.0825
|
|
LRDIAG: cpu time 1.9994: real time 2.0011
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.6522: real time 23.6835
|
|
|
|
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 = -23.09330094
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09330094 eV
|
|
|
|
energy without entropy = -23.09330094
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5765: real time 2.5792
|
|
HAMIL1: cpu time 4.9091: real time 4.9145
|
|
LRDIAG: cpu time 2.5486: real time 2.5513
|
|
LRDIIS: cpu time 12.3033: real time 12.3226
|
|
LRDIAG: cpu time 1.9751: real time 1.9769
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.3128: real time 24.3446
|
|
|
|
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 = -23.09371281
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09371281 eV
|
|
|
|
energy without entropy = -23.09371281
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3414: real time 2.3438
|
|
HAMIL1: cpu time 4.8942: real time 4.8993
|
|
LRDIAG: cpu time 2.1448: real time 2.1466
|
|
LRDIIS: cpu time 12.5887: real time 12.6032
|
|
LRDIAG: cpu time 2.0692: real time 2.0760
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.0384: real time 24.0690
|
|
|
|
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 = -23.09374221
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09374221 eV
|
|
|
|
energy without entropy = -23.09374221
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3921: real time 2.3945
|
|
HAMIL1: cpu time 4.8855: real time 4.8902
|
|
LRDIAG: cpu time 2.1180: real time 2.1200
|
|
LRDIIS: cpu time 12.9041: real time 12.9186
|
|
LRDIAG: cpu time 1.9609: real time 1.9626
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.2607: real time 24.2859
|
|
|
|
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 = -23.09374430
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09374430 eV
|
|
|
|
energy without entropy = -23.09374430
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3342: real time 2.3368
|
|
HAMIL1: cpu time 4.8735: real time 4.8790
|
|
LRDIAG: cpu time 2.1349: real time 2.1371
|
|
LRDIIS: cpu time 13.3892: real time 13.4092
|
|
LRDIAG: cpu time 1.9770: real time 1.9787
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.7090: real time 24.7410
|
|
|
|
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 = -23.09374803
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09374803 eV
|
|
|
|
energy without entropy = -23.09374803
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3398: real time 2.3421
|
|
HAMIL1: cpu time 4.9688: real time 4.9735
|
|
LRDIAG: cpu time 2.2076: real time 2.2094
|
|
LRDIIS: cpu time 13.4801: real time 13.5006
|
|
LRDIAG: cpu time 1.9419: real time 1.9435
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.9382: real time 24.9692
|
|
|
|
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 = -23.09374947
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09374947 eV
|
|
|
|
energy without entropy = -23.09374947
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.185 -0.001 -0.000
|
|
dielectric tensor component 1 : 7.256 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3302: real time 2.3327
|
|
HAMIL1: cpu time 4.9208: real time 4.9260
|
|
LRDIAG: cpu time 2.1524: real time 2.1543
|
|
LRDIIS: cpu time 13.7580: real time 13.7731
|
|
LRDIAG: cpu time 2.7953: real time 2.8032
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.9568: real time 25.9894
|
|
|
|
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 = -22.48237943
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48237943 eV
|
|
|
|
energy without entropy = -22.48237943
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3470: real time 2.3535
|
|
HAMIL1: cpu time 5.0639: real time 5.0694
|
|
LRDIAG: cpu time 2.3162: real time 2.3179
|
|
LRDIIS: cpu time 12.1662: real time 12.1795
|
|
LRDIAG: cpu time 2.7486: real time 2.7512
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.6420: real time 24.6716
|
|
|
|
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 = -23.07034293
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07034293 eV
|
|
|
|
energy without entropy = -23.07034293
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3265: real time 2.3290
|
|
HAMIL1: cpu time 4.8728: real time 4.8780
|
|
LRDIAG: cpu time 2.1050: real time 2.1082
|
|
LRDIIS: cpu time 12.1504: real time 12.1682
|
|
LRDIAG: cpu time 2.0698: real time 2.0715
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.5246: real time 23.5550
|
|
|
|
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 = -23.07943094
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07943094 eV
|
|
|
|
energy without entropy = -23.07943094
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5471: real time 2.5503
|
|
HAMIL1: cpu time 4.9834: real time 4.9886
|
|
LRDIAG: cpu time 2.1165: real time 2.1183
|
|
LRDIIS: cpu time 12.4092: real time 12.4301
|
|
LRDIAG: cpu time 1.9520: real time 1.9539
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.0083: real time 24.0412
|
|
|
|
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 = -23.07983536
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07983536 eV
|
|
|
|
energy without entropy = -23.07983536
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3193: real time 2.3218
|
|
HAMIL1: cpu time 4.8673: real time 4.8725
|
|
LRDIAG: cpu time 2.1074: real time 2.1095
|
|
LRDIIS: cpu time 12.7990: real time 12.8132
|
|
LRDIAG: cpu time 2.0576: real time 2.0593
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.1506: real time 24.1764
|
|
|
|
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 = -23.07986551
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07986551 eV
|
|
|
|
energy without entropy = -23.07986551
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2968: real time 2.2989
|
|
HAMIL1: cpu time 5.0851: real time 5.0916
|
|
LRDIAG: cpu time 2.3281: real time 2.3349
|
|
LRDIIS: cpu time 12.9556: real time 12.9701
|
|
LRDIAG: cpu time 1.9836: real time 1.9851
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.6494: real time 24.6807
|
|
|
|
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 = -23.07986753
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07986753 eV
|
|
|
|
energy without entropy = -23.07986753
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4200: real time 2.4228
|
|
HAMIL1: cpu time 4.9546: real time 4.9600
|
|
LRDIAG: cpu time 2.1393: real time 2.1413
|
|
LRDIIS: cpu time 13.7414: real time 13.7614
|
|
LRDIAG: cpu time 1.9518: real time 1.9535
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.2073: real time 25.2390
|
|
|
|
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 = -23.07986915
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07986915 eV
|
|
|
|
energy without entropy = -23.07986915
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4016: real time 2.4040
|
|
HAMIL1: cpu time 5.0104: real time 5.0158
|
|
LRDIAG: cpu time 2.2048: real time 2.2072
|
|
LRDIIS: cpu time 13.4375: real time 13.4532
|
|
LRDIAG: cpu time 1.9682: real time 1.9696
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.0226: real time 25.0499
|
|
|
|
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 = -23.07987048
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07987048 eV
|
|
|
|
energy without entropy = -23.07987048
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 46.158 -0.000
|
|
dielectric tensor component 2 : -0.000 7.252 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3232: real time 2.3256
|
|
HAMIL1: cpu time 4.8743: real time 4.8793
|
|
LRDIAG: cpu time 2.1093: real time 2.1114
|
|
LRDIIS: cpu time 13.6343: real time 13.6496
|
|
LRDIAG: cpu time 2.9141: real time 2.9168
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.8553: real time 25.8828
|
|
|
|
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 = -23.46751734
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46751734 eV
|
|
|
|
energy without entropy = -23.46751734
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3207: real time 2.3229
|
|
HAMIL1: cpu time 4.9207: real time 4.9344
|
|
LRDIAG: cpu time 2.1415: real time 2.1434
|
|
LRDIIS: cpu time 12.0646: real time 12.0768
|
|
LRDIAG: cpu time 3.2056: real time 3.2082
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.6533: real time 24.6857
|
|
|
|
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 = -24.19901118
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.19901118 eV
|
|
|
|
energy without entropy = -24.19901118
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4099: real time 2.4121
|
|
HAMIL1: cpu time 4.8826: real time 4.8877
|
|
LRDIAG: cpu time 2.1250: real time 2.1265
|
|
LRDIIS: cpu time 12.1329: real time 12.1504
|
|
LRDIAG: cpu time 2.0265: real time 2.0281
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.5770: real time 23.6049
|
|
|
|
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 = -24.21012584
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.21012584 eV
|
|
|
|
energy without entropy = -24.21012584
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5732: real time 2.5758
|
|
HAMIL1: cpu time 4.9502: real time 4.9549
|
|
LRDIAG: cpu time 2.1615: real time 2.1632
|
|
LRDIIS: cpu time 12.4911: real time 12.5039
|
|
LRDIAG: cpu time 1.9676: real time 1.9690
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.1437: real time 24.1669
|
|
|
|
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 = -24.21056044
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.21056044 eV
|
|
|
|
energy without entropy = -24.21056044
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3909: real time 2.3931
|
|
HAMIL1: cpu time 4.9445: real time 4.9537
|
|
LRDIAG: cpu time 2.1175: real time 2.1188
|
|
LRDIIS: cpu time 12.5049: real time 12.5177
|
|
LRDIAG: cpu time 1.9621: real time 1.9636
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.9199: real time 23.9470
|
|
|
|
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 = -24.21058976
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.21058976 eV
|
|
|
|
energy without entropy = -24.21058976
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3257: real time 2.3280
|
|
HAMIL1: cpu time 4.9155: real time 4.9206
|
|
LRDIAG: cpu time 2.2240: real time 2.2258
|
|
LRDIIS: cpu time 12.9173: real time 12.9368
|
|
LRDIAG: cpu time 1.9873: real time 1.9887
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.3699: real time 24.4000
|
|
|
|
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 = -24.21059181
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.21059181 eV
|
|
|
|
energy without entropy = -24.21059181
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4029: real time 2.4051
|
|
HAMIL1: cpu time 4.9003: real time 4.9054
|
|
LRDIAG: cpu time 2.1195: real time 2.1211
|
|
LRDIIS: cpu time 13.2476: real time 13.2621
|
|
LRDIAG: cpu time 1.9466: real time 1.9481
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.6170: real time 24.6420
|
|
|
|
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 = -24.21059379
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.21059379 eV
|
|
|
|
energy without entropy = -24.21059379
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5326: real time 2.5391
|
|
HAMIL1: cpu time 4.8980: real time 4.9028
|
|
LRDIAG: cpu time 2.3236: real time 2.3254
|
|
LRDIIS: cpu time 13.4022: real time 13.4163
|
|
LRDIAG: cpu time 1.9874: real time 1.9889
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.1438: real time 25.1726
|
|
|
|
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 = -24.21059532
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.21059532 eV
|
|
|
|
energy without entropy = -24.21059532
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.418
|
|
dielectric tensor component 3 : -0.000 -0.000 7.559
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.256153 -0.000056 -0.000039
|
|
-0.000078 7.252428 -0.000037
|
|
-0.000045 -0.000028 7.558595
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4146: real time 2.4167
|
|
HAMIL1: cpu time 5.1230: real time 5.1323
|
|
LRDIAG: cpu time 2.1914: real time 2.1932
|
|
LRDIIS: cpu time 13.4581: real time 13.4723
|
|
LRDIAG: cpu time 2.7558: real time 2.7580
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.9429: real time 25.9727
|
|
|
|
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 = -22.48954929
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48954929 eV
|
|
|
|
energy without entropy = -22.48954929
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3116: real time 2.3137
|
|
HAMIL1: cpu time 4.8728: real time 4.8777
|
|
LRDIAG: cpu time 2.2266: real time 2.2283
|
|
LRDIIS: cpu time 12.0818: real time 12.0964
|
|
LRDIAG: cpu time 2.7679: real time 2.7700
|
|
MIXING: cpu time 0.0287: real time 0.0287
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.7105: real time 25.7369
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69605E+00 rms(broyden)= 0.69593E+00
|
|
rms(prec ) = 0.82048E+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 = -23.08411267
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08411267 eV
|
|
|
|
energy without entropy = -23.08411267
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3690: real time 2.3711
|
|
HAMIL1: cpu time 4.9931: real time 4.9976
|
|
LRDIAG: cpu time 2.2262: real time 2.2277
|
|
LRDIIS: cpu time 12.0322: real time 12.0438
|
|
LRDIAG: cpu time 1.9568: real time 1.9587
|
|
MIXING: cpu time 0.0296: real time 0.0296
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.0416: real time 25.0675
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41103E+00 rms(broyden)= 0.41102E+00
|
|
rms(prec ) = 0.47826E+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 = -0.43848832
|
|
-V(xc)+E(xc) XCENC = 0.25245955
|
|
PAW double counting = 1.95163091 -1.94947382
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.25003910
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.43391078 eV
|
|
|
|
energy without entropy = -22.43391078
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2966: real time 2.2986
|
|
HAMIL1: cpu time 4.8729: real time 4.8771
|
|
LRDIAG: cpu time 2.1110: real time 2.1125
|
|
LRDIIS: cpu time 12.3127: real time 12.3246
|
|
LRDIAG: cpu time 2.2611: real time 2.2626
|
|
MIXING: cpu time 0.0294: real time 0.0294
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.4272: real time 25.4495
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64087E-01 rms(broyden)= 0.64085E-01
|
|
rms(prec ) = 0.72811E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2199
|
|
2.0640 2.3758
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33114285
|
|
-V(xc)+E(xc) XCENC = 1.41782841
|
|
PAW double counting = 10.44330192 -10.42999096
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.44264637
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.34264985 eV
|
|
|
|
energy without entropy = -22.34264985
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4394: real time 2.4414
|
|
HAMIL1: cpu time 4.9371: real time 4.9416
|
|
LRDIAG: cpu time 2.2836: real time 2.2878
|
|
LRDIIS: cpu time 12.6600: real time 12.6727
|
|
LRDIAG: cpu time 1.9646: real time 1.9660
|
|
MIXING: cpu time 0.0305: real time 0.0305
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.7386: real time 25.7646
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76415E-02 rms(broyden)= 0.76405E-02
|
|
rms(prec ) = 0.83497E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0216
|
|
1.5012 2.4722 2.0915
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40622213
|
|
-V(xc)+E(xc) XCENC = 1.54861472
|
|
PAW double counting = 10.34796906 -10.33250109
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53658550
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37872495 eV
|
|
|
|
energy without entropy = -22.37872495
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2998: real time 2.3019
|
|
HAMIL1: cpu time 4.8869: real time 4.8913
|
|
LRDIAG: cpu time 2.1733: real time 2.1750
|
|
LRDIIS: cpu time 12.5698: real time 12.5856
|
|
LRDIAG: cpu time 1.9412: real time 1.9426
|
|
MIXING: cpu time 0.0317: real time 0.0318
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.4061: real time 25.4324
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37143E-02 rms(broyden)= 0.37140E-02
|
|
rms(prec ) = 0.39856E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1195
|
|
1.0582 3.0507 1.8656 2.5035
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41932070
|
|
-V(xc)+E(xc) XCENC = 1.56257564
|
|
PAW double counting = 10.14588490 -10.13045703
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54249042
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38380761 eV
|
|
|
|
energy without entropy = -22.38380761
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3541: real time 2.3562
|
|
HAMIL1: cpu time 4.9500: real time 4.9545
|
|
LRDIAG: cpu time 2.1195: real time 2.1211
|
|
LRDIIS: cpu time 12.5856: real time 12.5986
|
|
LRDIAG: cpu time 1.9888: real time 1.9903
|
|
MIXING: cpu time 0.0311: real time 0.0311
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.4373: real time 25.4609
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.77766E-03 rms(broyden)= 0.77755E-03
|
|
rms(prec ) = 0.91610E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8670
|
|
2.8460 2.4394 1.9726 1.1562 0.9206
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42255005
|
|
-V(xc)+E(xc) XCENC = 1.56897159
|
|
PAW double counting = 9.94374142 -9.92840619
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54900967
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38725291 eV
|
|
|
|
energy without entropy = -22.38725291
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3052: real time 2.3114
|
|
HAMIL1: cpu time 4.8745: real time 4.8790
|
|
LRDIAG: cpu time 2.1053: real time 2.1069
|
|
LRDIIS: cpu time 12.8836: real time 12.8965
|
|
LRDIAG: cpu time 2.0586: real time 2.0600
|
|
MIXING: cpu time 0.0314: real time 0.0315
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.6520: real time 25.6794
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20160E-03 rms(broyden)= 0.20156E-03
|
|
rms(prec ) = 0.23604E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8884
|
|
2.9040 2.4522 2.0110 2.0110 0.9761 0.9761
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42522370
|
|
-V(xc)+E(xc) XCENC = 1.56966562
|
|
PAW double counting = 9.96910220 -9.95375896
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54687813
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38709298 eV
|
|
|
|
energy without entropy = -22.38709298
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3552: real time 2.3571
|
|
HAMIL1: cpu time 4.9193: real time 4.9236
|
|
LRDIAG: cpu time 2.1208: real time 2.1224
|
|
LRDIIS: cpu time 13.1323: real time 13.1483
|
|
LRDIAG: cpu time 2.0630: real time 2.0644
|
|
MIXING: cpu time 0.0320: real time 0.0320
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.0328: real time 26.0590
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43277E-04 rms(broyden)= 0.43267E-04
|
|
rms(prec ) = 0.49140E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8245
|
|
2.8889 2.5065 2.3194 1.9110 1.2005 1.0151 0.9297
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42480642
|
|
-V(xc)+E(xc) XCENC = 1.56963434
|
|
PAW double counting = 9.97158173 -9.95622839
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54733463
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38715336 eV
|
|
|
|
energy without entropy = -22.38715336
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2861: real time 2.2881
|
|
HAMIL1: cpu time 5.2223: real time 5.2272
|
|
LRDIAG: cpu time 2.2075: real time 2.2090
|
|
LRDIIS: cpu time 13.8994: real time 13.9160
|
|
LRDIAG: cpu time 2.0378: real time 2.0393
|
|
MIXING: cpu time 0.0333: real time 0.0334
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.0638: real time 27.0913
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20117E-04 rms(broyden)= 0.20116E-04
|
|
rms(prec ) = 0.21743E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8777
|
|
2.9266 2.7194 2.4535 2.1451 1.8651 1.0072 0.9521 0.9521
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42481117
|
|
-V(xc)+E(xc) XCENC = 1.56961271
|
|
PAW double counting = 9.97145122 -9.95609875
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54731316
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38715915 eV
|
|
|
|
energy without entropy = -22.38715915
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3159: real time 2.3177
|
|
HAMIL1: cpu time 5.0021: real time 5.0066
|
|
LRDIAG: cpu time 2.1023: real time 2.1038
|
|
LRDIIS: cpu time 14.4343: real time 14.4493
|
|
LRDIAG: cpu time 1.9382: real time 1.9397
|
|
MIXING: cpu time 0.0330: real time 0.0330
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.2162: real time 27.2442
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64635E-05 rms(broyden)= 0.64629E-05
|
|
rms(prec ) = 0.78158E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7886
|
|
2.9241 2.7493 2.4479 2.1419 1.9122 1.0505 1.0505 0.9469 0.8745
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42479305
|
|
-V(xc)+E(xc) XCENC = 1.56961760
|
|
PAW double counting = 9.97257447 -9.95722077
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54733974
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38716149 eV
|
|
|
|
energy without entropy = -22.38716149
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2843: real time 2.2864
|
|
HAMIL1: cpu time 4.8641: real time 4.8686
|
|
LRDIAG: cpu time 2.1029: real time 2.1047
|
|
LRDIIS: cpu time 15.1516: real time 15.1671
|
|
LRDIAG: cpu time 2.0245: real time 2.0259
|
|
MIXING: cpu time 0.0361: real time 0.0362
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.9597: real time 27.9861
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14497E-05 rms(broyden)= 0.14494E-05
|
|
rms(prec ) = 0.16013E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7201
|
|
2.9325 2.7359 2.4457 2.1592 1.8997 1.1727 1.1291 0.9113 0.9113 0.9039
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42480180
|
|
-V(xc)+E(xc) XCENC = 1.56961834
|
|
PAW double counting = 9.97251637 -9.95716287
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54733165
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38716161 eV
|
|
|
|
energy without entropy = -22.38716161
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3418: real time 2.3439
|
|
HAMIL1: cpu time 4.8716: real time 4.8787
|
|
LRDIAG: cpu time 2.1120: real time 2.1135
|
|
LRDIIS: cpu time 15.7037: real time 15.7198
|
|
LRDIAG: cpu time 1.9428: real time 1.9442
|
|
MIXING: cpu time 0.0224: real time 0.0224
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.3853: real time 28.4144
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11151E-05 rms(broyden)= 0.11150E-05
|
|
rms(prec ) = 0.12928E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6778
|
|
2.9530 2.7328 2.4496 2.1820 1.8732 1.5954 1.1243 0.9697 0.9697 0.9293
|
|
0.6768
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42480277
|
|
-V(xc)+E(xc) XCENC = 1.56961880
|
|
PAW double counting = 9.97251373 -9.95716028
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54733117
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38716169 eV
|
|
|
|
energy without entropy = -22.38716169
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2820: real time 2.2840
|
|
HAMIL1: cpu time 4.8640: real time 4.8685
|
|
LRDIAG: cpu time 2.0998: real time 2.1015
|
|
LRDIIS: cpu time 16.0157: real time 16.0351
|
|
LRDIAG: cpu time 1.9470: real time 1.9485
|
|
MIXING: cpu time 0.0351: real time 0.0351
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.6413: real time 28.6716
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.59833E-06 rms(broyden)= 0.59826E-06
|
|
rms(prec ) = 0.66495E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6313
|
|
2.9491 2.7556 2.4352 2.2513 1.8695 1.8695 1.1020 0.9845 0.9845 0.9361
|
|
0.7632 0.6746
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42480405
|
|
-V(xc)+E(xc) XCENC = 1.56961921
|
|
PAW double counting = 9.97251395 -9.95716052
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54733038
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38716179 eV
|
|
|
|
energy without entropy = -22.38716179
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.374 -0.001 -0.000
|
|
dielectric tensor component 1 : 7.011 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0131: real time 0.0131
|
|
FORNL : cpu time 5.6707: real time 5.6742
|
|
STRESS: cpu time 11.1789: real time 11.1916
|
|
FORCOR: cpu time 0.0335: real time 0.0336
|
|
OFIELD: cpu time 0.0025: real time 0.0025
|
|
FORLOC: cpu time 0.0133: real time 0.0133
|
|
FORNL : cpu time 5.6685: real time 5.6730
|
|
STRESS: cpu time 11.1927: real time 11.2029
|
|
FORCOR: cpu time 0.0335: real time 0.0335
|
|
OFIELD: cpu time 0.0025: real time 0.0025
|
|
FORNLD: cpu time 511.2254: real time 511.7824
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00034 -0.63468 48.57995 ( -0.00003 -0.02511 1.91257)
|
|
-0.63467 0.00085 -0.00030 ( -0.02511 -0.00002 0.00000)
|
|
48.57990 -0.00026 -0.00047 ( 1.91257 0.00000 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00000 -0.00761 0.58265
|
|
-0.00761 0.00001 -0.00000
|
|
0.58265 -0.00000 -0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.53069 2.66151 0.00009 0.00002 ( 0.21284 4.00000)
|
|
1.54402 4.45721 7.57719 2.67824 0.00003 0.00002 ( 0.21284 4.00000)
|
|
0.00000 0.00000 0.00485 2.67079 0.00007 0.00002 ( 0.21291 4.00000)
|
|
0.00000 0.00000 5.04702 2.68277 0.00006 -0.00000 ( 0.21269 4.00000)
|
|
0.00000 3.56577 2.53069 2.66143 0.00002 -0.00003 ( 0.21284 4.00000)
|
|
0.00000 1.78289 7.57719 2.67819 0.00004 -0.00001 ( 0.21284 4.00000)
|
|
1.54402 2.67433 0.00485 2.67077 -0.00004 0.00005 ( 0.21291 4.00000)
|
|
1.54402 2.67433 5.04702 2.68270 -0.00002 -0.00004 ( 0.21269 4.00000)
|
|
1.54402 6.24010 2.53069 2.66140 -0.00005 0.00007 ( 0.21284 4.00000)
|
|
1.54402 9.80586 7.57719 2.67827 0.00002 0.00004 ( 0.21284 4.00000)
|
|
0.00000 5.34865 0.00485 2.67074 0.00007 0.00005 ( 0.21291 4.00000)
|
|
0.00000 5.34865 5.04702 2.68276 0.00001 0.00005 ( 0.21269 4.00000)
|
|
0.00000 8.91442 2.53069 2.66145 -0.00003 0.00001 ( 0.21284 4.00000)
|
|
0.00000 7.13154 7.57719 2.67821 -0.00005 0.00002 ( 0.21284 4.00000)
|
|
1.54402 8.02298 0.00485 2.67076 -0.00005 0.00000 ( 0.21291 4.00000)
|
|
1.54402 8.02298 5.04702 2.68279 -0.00006 0.00000 ( 0.21269 4.00000)
|
|
4.63208 0.89144 2.53069 2.66145 0.00001 0.00003 ( 0.21284 4.00000)
|
|
4.63208 4.45721 7.57719 2.67830 -0.00003 0.00001 ( 0.21284 4.00000)
|
|
3.08805 0.00000 0.00485 2.67083 -0.00001 0.00004 ( 0.21291 4.00000)
|
|
3.08805 0.00000 5.04702 2.68271 -0.00004 -0.00003 ( 0.21269 4.00000)
|
|
3.08805 3.56577 2.53069 2.66149 0.00004 -0.00003 ( 0.21284 4.00000)
|
|
3.08805 1.78289 7.57719 2.67825 0.00003 -0.00001 ( 0.21284 4.00000)
|
|
4.63208 2.67433 0.00485 2.67079 0.00003 0.00003 ( 0.21291 4.00000)
|
|
4.63208 2.67433 5.04702 2.68275 0.00002 -0.00003 ( 0.21269 4.00000)
|
|
4.63208 6.24010 2.53069 2.66146 -0.00001 -0.00006 ( 0.21284 4.00000)
|
|
4.63208 9.80586 7.57719 2.67833 -0.00001 0.00002 ( 0.21284 4.00000)
|
|
3.08805 5.34865 0.00485 2.67076 -0.00003 -0.00000 ( 0.21291 4.00000)
|
|
3.08805 5.34865 5.04702 2.68274 -0.00004 -0.00002 ( 0.21269 4.00000)
|
|
3.08805 8.91442 2.53069 2.66149 -0.00003 0.00000 ( 0.21284 4.00000)
|
|
3.08805 7.13154 7.57719 2.67824 -0.00000 0.00003 ( 0.21284 4.00000)
|
|
4.63208 8.02298 0.00485 2.67073 0.00004 -0.00001 ( 0.21291 4.00000)
|
|
4.63208 8.02298 5.04702 2.68271 0.00008 0.00007 ( 0.21269 4.00000)
|
|
7.72012 0.89144 2.53069 2.66146 0.00004 -0.00002 ( 0.21284 4.00000)
|
|
7.72012 4.45721 7.57719 2.67831 0.00002 0.00003 ( 0.21284 4.00000)
|
|
6.17610 0.00000 0.00485 2.67076 0.00000 0.00001 ( 0.21291 4.00000)
|
|
6.17610 0.00000 5.04702 2.68275 0.00004 0.00004 ( 0.21269 4.00000)
|
|
6.17610 3.56577 2.53069 2.66145 0.00004 -0.00001 ( 0.21284 4.00000)
|
|
6.17610 1.78289 7.57719 2.67825 0.00004 0.00003 ( 0.21284 4.00000)
|
|
7.72012 2.67433 0.00485 2.67084 -0.00001 0.00009 ( 0.21291 4.00000)
|
|
7.72012 2.67433 5.04702 2.68275 -0.00000 -0.00001 ( 0.21269 4.00000)
|
|
7.72012 6.24010 2.53069 2.66148 0.00004 0.00002 ( 0.21284 4.00000)
|
|
7.72012 9.80586 7.57719 2.67822 0.00004 -0.00006 ( 0.21284 4.00000)
|
|
6.17610 5.34865 0.00485 2.67082 -0.00005 0.00006 ( 0.21291 4.00000)
|
|
6.17610 5.34865 5.04702 2.68280 -0.00000 -0.00005 ( 0.21269 4.00000)
|
|
6.17610 8.91442 2.53069 2.66144 0.00004 -0.00008 ( 0.21284 4.00000)
|
|
6.17610 7.13154 7.57719 2.67825 -0.00002 0.00003 ( 0.21284 4.00000)
|
|
7.72012 8.02298 0.00485 2.67073 0.00002 -0.00004 ( 0.21291 4.00000)
|
|
7.72012 8.02298 5.04702 2.68281 -0.00003 -0.00001 ( 0.21269 4.00000)
|
|
10.80818 0.89144 2.53069 2.66147 0.00002 -0.00005 ( 0.21284 4.00000)
|
|
10.80818 4.45721 7.57719 2.67835 -0.00005 0.00001 ( 0.21284 4.00000)
|
|
9.26415 0.00000 0.00485 2.67078 0.00005 -0.00002 ( 0.21291 4.00000)
|
|
9.26415 0.00000 5.04702 2.68271 -0.00002 0.00000 ( 0.21269 4.00000)
|
|
9.26415 3.56577 2.53069 2.66150 0.00002 0.00004 ( 0.21284 4.00000)
|
|
9.26415 1.78289 7.57719 2.67830 0.00002 0.00001 ( 0.21284 4.00000)
|
|
10.80818 2.67433 0.00485 2.67077 0.00002 0.00009 ( 0.21291 4.00000)
|
|
10.80818 2.67433 5.04702 2.68275 -0.00000 0.00001 ( 0.21269 4.00000)
|
|
10.80818 6.24010 2.53069 2.66151 -0.00003 0.00006 ( 0.21284 4.00000)
|
|
10.80818 9.80586 7.57719 2.67830 0.00003 0.00003 ( 0.21284 4.00000)
|
|
9.26415 5.34865 0.00485 2.67075 0.00000 -0.00000 ( 0.21291 4.00000)
|
|
9.26415 5.34865 5.04702 2.68285 0.00005 -0.00007 ( 0.21269 4.00000)
|
|
9.26415 8.91442 2.53069 2.66147 0.00002 0.00007 ( 0.21284 4.00000)
|
|
9.26415 7.13154 7.57719 2.67826 0.00002 0.00005 ( 0.21284 4.00000)
|
|
10.80818 8.02298 0.00485 2.67078 -0.00006 0.00000 ( 0.21291 4.00000)
|
|
10.80818 8.02298 5.04702 2.68271 -0.00002 -0.00005 ( 0.21269 4.00000)
|
|
1.54402 0.89144 4.43297 -2.69717 0.00007 0.00008 ( -0.08995 4.00000)
|
|
1.54402 4.45721 9.47693 -2.69243 0.00012 -0.00008 ( -0.08950 4.00000)
|
|
0.00000 0.00000 1.87353 -2.64195 0.00017 -0.00001 ( -0.08950 4.00000)
|
|
0.00000 10.69730 6.96842 -2.65533 0.00016 -0.00002 ( -0.08959 4.00000)
|
|
0.00000 3.56576 4.43297 -2.69704 0.00006 0.00011 ( -0.08995 4.00000)
|
|
0.00000 1.78289 9.47693 -2.69241 0.00010 0.00005 ( -0.08950 4.00000)
|
|
1.54402 2.67433 1.87353 -2.64200 0.00003 -0.00001 ( -0.08950 4.00000)
|
|
1.54402 2.67433 6.96842 -2.65520 0.00007 0.00009 ( -0.08959 4.00000)
|
|
1.54402 6.24009 4.43297 -2.69703 0.00016 -0.00006 ( -0.08995 4.00000)
|
|
1.54402 9.80586 9.47693 -2.69243 0.00002 0.00001 ( -0.08950 4.00000)
|
|
0.00000 5.34865 1.87353 -2.64194 -0.00000 0.00009 ( -0.08950 4.00000)
|
|
0.00000 5.34865 6.96842 -2.65527 0.00006 0.00013 ( -0.08959 4.00000)
|
|
0.00000 8.91441 4.43297 -2.69713 0.00014 -0.00004 ( -0.08995 4.00000)
|
|
0.00000 7.13154 9.47693 -2.69261 -0.00010 0.00006 ( -0.08950 4.00000)
|
|
1.54402 8.02298 1.87353 -2.64201 0.00004 0.00001 ( -0.08950 4.00000)
|
|
1.54402 8.02298 6.96842 -2.65528 -0.00003 -0.00006 ( -0.08959 4.00000)
|
|
4.63208 0.89144 4.43297 -2.69705 0.00002 0.00004 ( -0.08995 4.00000)
|
|
4.63208 4.45721 9.47693 -2.69241 -0.00008 0.00013 ( -0.08950 4.00000)
|
|
3.08805 0.00000 1.87353 -2.64188 0.00002 0.00005 ( -0.08950 4.00000)
|
|
3.08805 10.69730 6.96842 -2.65524 0.00013 0.00001 ( -0.08959 4.00000)
|
|
3.08805 3.56576 4.43297 -2.69714 0.00004 0.00006 ( -0.08995 4.00000)
|
|
3.08805 1.78289 9.47693 -2.69237 -0.00007 0.00000 ( -0.08950 4.00000)
|
|
4.63208 2.67433 1.87353 -2.64196 0.00011 0.00014 ( -0.08950 4.00000)
|
|
4.63208 2.67433 6.96842 -2.65523 0.00013 0.00000 ( -0.08959 4.00000)
|
|
4.63208 6.24009 4.43297 -2.69704 -0.00002 0.00010 ( -0.08995 4.00000)
|
|
4.63208 9.80586 9.47693 -2.69251 0.00001 0.00001 ( -0.08950 4.00000)
|
|
3.08805 5.34865 1.87353 -2.64189 0.00001 -0.00011 ( -0.08950 4.00000)
|
|
3.08805 5.34865 6.96842 -2.65532 0.00012 0.00001 ( -0.08959 4.00000)
|
|
3.08805 8.91441 4.43297 -2.69710 0.00008 0.00000 ( -0.08995 4.00000)
|
|
3.08805 7.13154 9.47693 -2.69245 0.00019 -0.00003 ( -0.08950 4.00000)
|
|
4.63208 8.02298 1.87353 -2.64203 0.00001 0.00007 ( -0.08950 4.00000)
|
|
4.63208 8.02298 6.96842 -2.65527 0.00017 -0.00001 ( -0.08959 4.00000)
|
|
7.72012 0.89144 4.43297 -2.69697 0.00009 -0.00011 ( -0.08995 4.00000)
|
|
7.72012 4.45721 9.47693 -2.69252 0.00019 0.00009 ( -0.08950 4.00000)
|
|
6.17610 0.00000 1.87353 -2.64199 -0.00005 -0.00003 ( -0.08950 4.00000)
|
|
6.17610 10.69730 6.96842 -2.65511 0.00007 -0.00002 ( -0.08959 4.00000)
|
|
6.17610 3.56576 4.43297 -2.69713 0.00005 -0.00006 ( -0.08995 4.00000)
|
|
6.17610 1.78289 9.47693 -2.69244 -0.00015 0.00002 ( -0.08950 4.00000)
|
|
7.72012 2.67433 1.87353 -2.64200 -0.00002 -0.00009 ( -0.08950 4.00000)
|
|
7.72012 2.67433 6.96842 -2.65521 0.00012 0.00005 ( -0.08959 4.00000)
|
|
7.72012 6.24009 4.43297 -2.69708 -0.00000 -0.00002 ( -0.08995 4.00000)
|
|
7.72012 9.80586 9.47693 -2.69249 -0.00004 -0.00006 ( -0.08950 4.00000)
|
|
6.17610 5.34865 1.87353 -2.64194 0.00006 0.00001 ( -0.08950 4.00000)
|
|
6.17610 5.34865 6.96842 -2.65533 0.00014 0.00023 ( -0.08959 4.00000)
|
|
6.17610 8.91441 4.43297 -2.69699 0.00008 0.00013 ( -0.08995 4.00000)
|
|
6.17610 7.13154 9.47693 -2.69247 0.00004 -0.00000 ( -0.08950 4.00000)
|
|
7.72012 8.02298 1.87353 -2.64202 0.00002 0.00010 ( -0.08950 4.00000)
|
|
7.72012 8.02298 6.96842 -2.65536 0.00018 -0.00010 ( -0.08959 4.00000)
|
|
10.80818 0.89144 4.43297 -2.69704 0.00000 0.00018 ( -0.08995 4.00000)
|
|
10.80818 4.45721 9.47693 -2.69243 0.00002 0.00010 ( -0.08950 4.00000)
|
|
9.26415 0.00000 1.87353 -2.64202 0.00011 0.00005 ( -0.08950 4.00000)
|
|
9.26415 10.69730 6.96842 -2.65523 0.00007 -0.00004 ( -0.08959 4.00000)
|
|
9.26415 3.56576 4.43297 -2.69710 0.00015 -0.00006 ( -0.08995 4.00000)
|
|
9.26415 1.78289 9.47693 -2.69243 -0.00005 0.00005 ( -0.08950 4.00000)
|
|
10.80818 2.67433 1.87353 -2.64194 0.00004 0.00014 ( -0.08950 4.00000)
|
|
10.80818 2.67433 6.96842 -2.65526 0.00009 0.00009 ( -0.08959 4.00000)
|
|
10.80818 6.24009 4.43297 -2.69710 0.00003 0.00010 ( -0.08995 4.00000)
|
|
10.80818 9.80586 9.47693 -2.69241 0.00007 -0.00014 ( -0.08950 4.00000)
|
|
9.26415 5.34865 1.87353 -2.64192 0.00010 0.00007 ( -0.08950 4.00000)
|
|
9.26415 5.34865 6.96842 -2.65531 0.00006 0.00003 ( -0.08959 4.00000)
|
|
9.26415 8.91441 4.43297 -2.69710 -0.00005 0.00006 ( -0.08995 4.00000)
|
|
9.26415 7.13154 9.47693 -2.69240 0.00007 -0.00001 ( -0.08950 4.00000)
|
|
10.80818 8.02298 1.87353 -2.64190 0.00013 -0.00004 ( -0.08950 4.00000)
|
|
10.80818 8.02298 6.96842 -2.65528 -0.00002 0.00015 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.10415 0.00396 0.00229
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3965: real time 2.3989
|
|
HAMIL1: cpu time 5.0355: real time 5.0410
|
|
LRDIAG: cpu time 2.2647: real time 2.2664
|
|
LRDIIS: cpu time 13.4760: real time 13.4966
|
|
LRDIAG: cpu time 2.7514: real time 2.7535
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.9241: real time 25.9565
|
|
|
|
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 = -22.48237943
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48237943 eV
|
|
|
|
energy without entropy = -22.48237943
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3037: real time 2.3059
|
|
HAMIL1: cpu time 4.8606: real time 4.8655
|
|
LRDIAG: cpu time 2.1645: real time 2.1661
|
|
LRDIIS: cpu time 12.1664: real time 12.1788
|
|
LRDIAG: cpu time 3.0154: real time 3.0180
|
|
MIXING: cpu time 0.0272: real time 0.0272
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.0092: real time 26.0341
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69599E+00 rms(broyden)= 0.69568E+00
|
|
rms(prec ) = 0.82023E+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 = -23.07034293
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07034293 eV
|
|
|
|
energy without entropy = -23.07034293
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3639: real time 2.3661
|
|
HAMIL1: cpu time 4.9277: real time 4.9371
|
|
LRDIAG: cpu time 2.2557: real time 2.2575
|
|
LRDIIS: cpu time 12.0667: real time 12.0792
|
|
LRDIAG: cpu time 2.0087: real time 2.0104
|
|
MIXING: cpu time 0.0164: real time 0.0164
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.5117: real time 25.5409
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41086E+00 rms(broyden)= 0.41085E+00
|
|
rms(prec ) = 0.47807E+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 = -0.43847834
|
|
-V(xc)+E(xc) XCENC = 0.25271096
|
|
PAW double counting = 1.95142103 -1.94926378
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23604015
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41965027 eV
|
|
|
|
energy without entropy = -22.41965027
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2665: real time 2.2688
|
|
HAMIL1: cpu time 4.8660: real time 4.8708
|
|
LRDIAG: cpu time 2.1123: real time 2.1144
|
|
LRDIIS: cpu time 12.2087: real time 12.2261
|
|
LRDIAG: cpu time 2.0599: real time 2.0614
|
|
MIXING: cpu time 0.0183: real time 0.0183
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.0557: real time 25.0852
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64027E-01 rms(broyden)= 0.64021E-01
|
|
rms(prec ) = 0.72729E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2185
|
|
2.0572 2.3798
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33005542
|
|
-V(xc)+E(xc) XCENC = 1.41721724
|
|
PAW double counting = 10.44663240 -10.43331932
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.42939455
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.32891966 eV
|
|
|
|
energy without entropy = -22.32891966
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4860: real time 2.4890
|
|
HAMIL1: cpu time 4.9501: real time 4.9554
|
|
LRDIAG: cpu time 2.1402: real time 2.1418
|
|
LRDIIS: cpu time 12.3168: real time 12.3309
|
|
LRDIAG: cpu time 1.9757: real time 1.9806
|
|
MIXING: cpu time 0.0180: real time 0.0180
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.3039: real time 25.3338
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76807E-02 rms(broyden)= 0.76789E-02
|
|
rms(prec ) = 0.83849E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0142
|
|
1.4757 2.4670 2.0999
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40644538
|
|
-V(xc)+E(xc) XCENC = 1.54855498
|
|
PAW double counting = 10.35170236 -10.33623159
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52245040
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36487003 eV
|
|
|
|
energy without entropy = -22.36487003
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2914: real time 2.2938
|
|
HAMIL1: cpu time 4.8681: real time 4.8729
|
|
LRDIAG: cpu time 2.1225: real time 2.1242
|
|
LRDIIS: cpu time 12.6129: real time 12.6266
|
|
LRDIAG: cpu time 2.0721: real time 2.0737
|
|
MIXING: cpu time 0.0175: real time 0.0175
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.3844: real time 25.4099
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37187E-02 rms(broyden)= 0.37181E-02
|
|
rms(prec ) = 0.39949E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1056
|
|
1.0501 3.0027 1.8631 2.5065
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41863369
|
|
-V(xc)+E(xc) XCENC = 1.56211641
|
|
PAW double counting = 10.14555879 -10.13013149
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52884139
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36993137 eV
|
|
|
|
energy without entropy = -22.36993137
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4094: real time 2.4115
|
|
HAMIL1: cpu time 4.9884: real time 4.9975
|
|
LRDIAG: cpu time 2.2370: real time 2.2390
|
|
LRDIIS: cpu time 12.8599: real time 12.8729
|
|
LRDIAG: cpu time 1.9769: real time 1.9784
|
|
MIXING: cpu time 0.0198: real time 0.0198
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.0682: real time 26.0971
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75222E-03 rms(broyden)= 0.75199E-03
|
|
rms(prec ) = 0.89333E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8676
|
|
2.8241 2.4321 1.9800 0.9417 1.1599
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42206630
|
|
-V(xc)+E(xc) XCENC = 1.56855775
|
|
PAW double counting = 9.94412760 -9.92879562
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53517793
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37335450 eV
|
|
|
|
energy without entropy = -22.37335450
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3109: real time 2.3132
|
|
HAMIL1: cpu time 4.8812: real time 4.8858
|
|
LRDIAG: cpu time 2.1253: real time 2.1270
|
|
LRDIIS: cpu time 12.8997: real time 12.9180
|
|
LRDIAG: cpu time 1.9687: real time 1.9702
|
|
MIXING: cpu time 0.0185: real time 0.0185
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.6209: real time 25.6505
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21199E-03 rms(broyden)= 0.21187E-03
|
|
rms(prec ) = 0.24818E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8587
|
|
2.9017 2.4554 1.9191 1.9191 0.9783 0.9783
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42484365
|
|
-V(xc)+E(xc) XCENC = 1.56935891
|
|
PAW double counting = 9.96792385 -9.95258403
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53308877
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37323368 eV
|
|
|
|
energy without entropy = -22.37323368
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2852: real time 2.2877
|
|
HAMIL1: cpu time 4.9205: real time 4.9252
|
|
LRDIAG: cpu time 2.1279: real time 2.1294
|
|
LRDIIS: cpu time 13.2213: real time 13.2362
|
|
LRDIAG: cpu time 1.9749: real time 1.9792
|
|
MIXING: cpu time 0.0191: real time 0.0192
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.9748: real time 26.0037
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.53991E-04 rms(broyden)= 0.53970E-04
|
|
rms(prec ) = 0.58798E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8202
|
|
2.8844 2.4990 2.3127 1.9101 1.1836 1.0230 0.9287
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42440498
|
|
-V(xc)+E(xc) XCENC = 1.56932921
|
|
PAW double counting = 9.96824581 -9.95289793
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53357543
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37330332 eV
|
|
|
|
energy without entropy = -22.37330332
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3693: real time 2.3714
|
|
HAMIL1: cpu time 5.0025: real time 5.0070
|
|
LRDIAG: cpu time 2.2334: real time 2.2350
|
|
LRDIIS: cpu time 13.8326: real time 13.8472
|
|
LRDIAG: cpu time 1.9619: real time 1.9633
|
|
MIXING: cpu time 0.0199: real time 0.0199
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.8322: real time 26.8575
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20221E-04 rms(broyden)= 0.20217E-04
|
|
rms(prec ) = 0.22090E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8206
|
|
2.9085 2.5334 2.4642 2.0275 1.6502 1.0600 0.9605 0.9605
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42440935
|
|
-V(xc)+E(xc) XCENC = 1.56931003
|
|
PAW double counting = 9.96939091 -9.95404212
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53355760
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37330812 eV
|
|
|
|
energy without entropy = -22.37330812
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2835: real time 2.2856
|
|
HAMIL1: cpu time 4.8847: real time 4.8921
|
|
LRDIAG: cpu time 2.0925: real time 2.0941
|
|
LRDIIS: cpu time 14.4115: real time 14.4267
|
|
LRDIAG: cpu time 2.1002: real time 2.1016
|
|
MIXING: cpu time 0.0210: real time 0.0210
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.2348: real time 27.2635
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.87400E-05 rms(broyden)= 0.87389E-05
|
|
rms(prec ) = 0.10461E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7897
|
|
2.9244 2.7296 2.4519 2.1004 1.8927 1.1454 1.0274 0.9689 0.8670
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42439141
|
|
-V(xc)+E(xc) XCENC = 1.56931748
|
|
PAW double counting = 9.97035468 -9.95500465
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53358711
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37331100 eV
|
|
|
|
energy without entropy = -22.37331100
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2907: real time 2.2928
|
|
HAMIL1: cpu time 4.9216: real time 4.9262
|
|
LRDIAG: cpu time 2.2582: real time 2.2599
|
|
LRDIIS: cpu time 15.0245: real time 15.0430
|
|
LRDIAG: cpu time 1.9571: real time 1.9585
|
|
MIXING: cpu time 0.0215: real time 0.0215
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.8878: real time 27.9172
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16167E-05 rms(broyden)= 0.16156E-05
|
|
rms(prec ) = 0.18171E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7270
|
|
2.9292 2.6991 2.4422 2.1556 1.8867 1.1674 1.1674 0.9395 0.9395 0.9430
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42439903
|
|
-V(xc)+E(xc) XCENC = 1.56931655
|
|
PAW double counting = 9.97041365 -9.95506386
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53357877
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37331145 eV
|
|
|
|
energy without entropy = -22.37331145
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2863: real time 2.2884
|
|
HAMIL1: cpu time 4.8778: real time 4.8823
|
|
LRDIAG: cpu time 2.1122: real time 2.1137
|
|
LRDIIS: cpu time 15.4990: real time 15.5179
|
|
LRDIAG: cpu time 2.0659: real time 2.0673
|
|
MIXING: cpu time 0.0228: real time 0.0228
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.2695: real time 28.2990
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12218E-05 rms(broyden)= 0.12217E-05
|
|
rms(prec ) = 0.14189E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6727
|
|
2.9346 2.7118 2.4405 2.2039 1.8894 1.3986 1.2034 0.9805 0.9805 0.9388
|
|
0.7179
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42439987
|
|
-V(xc)+E(xc) XCENC = 1.56931694
|
|
PAW double counting = 9.97040897 -9.95505923
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53357840
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37331160 eV
|
|
|
|
energy without entropy = -22.37331160
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3521: real time 2.3543
|
|
HAMIL1: cpu time 4.9820: real time 4.9868
|
|
LRDIAG: cpu time 2.1312: real time 2.1328
|
|
LRDIIS: cpu time 15.7549: real time 15.7717
|
|
LRDIAG: cpu time 1.9635: real time 1.9664
|
|
MIXING: cpu time 0.0353: real time 0.0353
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.6373: real time 28.6679
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.60645E-06 rms(broyden)= 0.60635E-06
|
|
rms(prec ) = 0.67937E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6245
|
|
2.9362 2.7260 2.4356 2.2637 1.8910 1.6071 1.2171 0.9985 0.9985 0.9398
|
|
0.7405 0.7405
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42440105
|
|
-V(xc)+E(xc) XCENC = 1.56931714
|
|
PAW double counting = 9.97041249 -9.95506277
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53357742
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37331160 eV
|
|
|
|
energy without entropy = -22.37331160
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.347 -0.000
|
|
dielectric tensor component 2 : -0.000 7.007 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0132: real time 0.0132
|
|
FORNL : cpu time 5.6768: real time 5.6809
|
|
STRESS: cpu time 11.1904: real time 11.2002
|
|
FORCOR: cpu time 0.0336: real time 0.0336
|
|
OFIELD: cpu time 0.0026: real time 0.0026
|
|
FORLOC: cpu time 0.0128: real time 0.0128
|
|
FORNL : cpu time 5.6740: real time 5.6779
|
|
STRESS: cpu time 11.3305: real time 11.3437
|
|
FORCOR: cpu time 0.0335: real time 0.0335
|
|
OFIELD: cpu time 0.0028: real time 0.0028
|
|
FORNLD: cpu time 510.0470: real time 510.5335
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.63575 -0.00008 -0.00072 ( -0.02511 0.00000 -0.00000)
|
|
-0.00012 0.63485 48.57756 ( 0.00000 0.02512 1.91263)
|
|
-0.00070 48.57762 -0.00006 ( -0.00000 1.91263 -0.00000)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00762 -0.00000 -0.00001
|
|
-0.00000 0.00761 0.58262
|
|
-0.00001 0.58262 -0.00000
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.53069 0.00001 2.66172 0.00002 ( 0.21284 4.00000)
|
|
1.54402 4.45721 7.57719 0.00001 2.67850 0.00000 ( 0.21284 4.00000)
|
|
0.00000 0.00000 0.00485 -0.00001 2.67095 0.00000 ( 0.21291 4.00000)
|
|
0.00000 0.00000 5.04702 -0.00002 2.68286 0.00004 ( 0.21269 4.00000)
|
|
0.00000 3.56577 2.53069 -0.00007 2.66169 0.00000 ( 0.21284 4.00000)
|
|
0.00000 1.78289 7.57719 -0.00008 2.67853 0.00001 ( 0.21284 4.00000)
|
|
1.54402 2.67433 0.00485 0.00005 2.67091 0.00005 ( 0.21291 4.00000)
|
|
1.54402 2.67433 5.04702 0.00005 2.68288 -0.00006 ( 0.21269 4.00000)
|
|
1.54402 6.24010 2.53069 -0.00001 2.66169 0.00004 ( 0.21284 4.00000)
|
|
1.54402 9.80586 7.57719 -0.00000 2.67852 0.00011 ( 0.21284 4.00000)
|
|
0.00000 5.34865 0.00485 0.00004 2.67096 0.00005 ( 0.21291 4.00000)
|
|
0.00000 5.34865 5.04702 -0.00004 2.68284 -0.00001 ( 0.21269 4.00000)
|
|
0.00000 8.91442 2.53069 -0.00004 2.66170 -0.00007 ( 0.21284 4.00000)
|
|
0.00000 7.13154 7.57719 -0.00005 2.67852 -0.00006 ( 0.21284 4.00000)
|
|
1.54402 8.02298 0.00485 0.00006 2.67093 -0.00002 ( 0.21291 4.00000)
|
|
1.54402 8.02298 5.04702 -0.00001 2.68285 -0.00001 ( 0.21269 4.00000)
|
|
4.63208 0.89144 2.53069 0.00003 2.66173 0.00005 ( 0.21284 4.00000)
|
|
4.63208 4.45721 7.57719 0.00004 2.67851 -0.00002 ( 0.21284 4.00000)
|
|
3.08805 0.00000 0.00485 0.00000 2.67093 -0.00010 ( 0.21291 4.00000)
|
|
3.08805 0.00000 5.04702 0.00001 2.68288 -0.00004 ( 0.21269 4.00000)
|
|
3.08805 3.56577 2.53069 0.00005 2.66166 -0.00000 ( 0.21284 4.00000)
|
|
3.08805 1.78289 7.57719 0.00003 2.67853 0.00005 ( 0.21284 4.00000)
|
|
4.63208 2.67433 0.00485 -0.00002 2.67089 0.00002 ( 0.21291 4.00000)
|
|
4.63208 2.67433 5.04702 -0.00004 2.68294 -0.00005 ( 0.21269 4.00000)
|
|
4.63208 6.24010 2.53069 -0.00002 2.66162 0.00004 ( 0.21284 4.00000)
|
|
4.63208 9.80586 7.57719 -0.00002 2.67851 -0.00001 ( 0.21284 4.00000)
|
|
3.08805 5.34865 0.00485 0.00005 2.67092 -0.00001 ( 0.21291 4.00000)
|
|
3.08805 5.34865 5.04702 0.00002 2.68280 -0.00003 ( 0.21269 4.00000)
|
|
3.08805 8.91442 2.53069 0.00004 2.66161 -0.00006 ( 0.21284 4.00000)
|
|
3.08805 7.13154 7.57719 0.00005 2.67842 -0.00008 ( 0.21284 4.00000)
|
|
4.63208 8.02298 0.00485 -0.00004 2.67094 -0.00003 ( 0.21291 4.00000)
|
|
4.63208 8.02298 5.04702 0.00002 2.68284 -0.00008 ( 0.21269 4.00000)
|
|
7.72012 0.89144 2.53069 -0.00004 2.66163 0.00004 ( 0.21284 4.00000)
|
|
7.72012 4.45721 7.57719 -0.00002 2.67852 -0.00007 ( 0.21284 4.00000)
|
|
6.17610 0.00000 0.00485 -0.00001 2.67088 -0.00005 ( 0.21291 4.00000)
|
|
6.17610 0.00000 5.04702 0.00004 2.68289 -0.00006 ( 0.21269 4.00000)
|
|
6.17610 3.56577 2.53069 0.00001 2.66168 0.00011 ( 0.21284 4.00000)
|
|
6.17610 1.78289 7.57719 -0.00000 2.67853 -0.00003 ( 0.21284 4.00000)
|
|
7.72012 2.67433 0.00485 -0.00005 2.67090 0.00005 ( 0.21291 4.00000)
|
|
7.72012 2.67433 5.04702 -0.00003 2.68289 -0.00001 ( 0.21269 4.00000)
|
|
7.72012 6.24010 2.53069 -0.00001 2.66168 -0.00004 ( 0.21284 4.00000)
|
|
7.72012 9.80586 7.57719 -0.00001 2.67856 -0.00001 ( 0.21284 4.00000)
|
|
6.17610 5.34865 0.00485 -0.00001 2.67090 -0.00002 ( 0.21291 4.00000)
|
|
6.17610 5.34865 5.04702 0.00004 2.68284 -0.00003 ( 0.21269 4.00000)
|
|
6.17610 8.91442 2.53069 0.00014 2.66168 0.00005 ( 0.21284 4.00000)
|
|
6.17610 7.13154 7.57719 0.00001 2.67844 -0.00003 ( 0.21284 4.00000)
|
|
7.72012 8.02298 0.00485 0.00003 2.67097 0.00008 ( 0.21291 4.00000)
|
|
7.72012 8.02298 5.04702 0.00001 2.68287 0.00007 ( 0.21269 4.00000)
|
|
10.80818 0.89144 2.53069 0.00006 2.66168 -0.00004 ( 0.21284 4.00000)
|
|
10.80818 4.45721 7.57719 0.00004 2.67846 -0.00005 ( 0.21284 4.00000)
|
|
9.26415 0.00000 0.00485 0.00003 2.67087 -0.00003 ( 0.21291 4.00000)
|
|
9.26415 0.00000 5.04702 -0.00006 2.68288 -0.00001 ( 0.21269 4.00000)
|
|
9.26415 3.56577 2.53069 -0.00000 2.66168 0.00006 ( 0.21284 4.00000)
|
|
9.26415 1.78289 7.57719 -0.00001 2.67848 0.00008 ( 0.21284 4.00000)
|
|
10.80818 2.67433 0.00485 0.00003 2.67086 0.00002 ( 0.21291 4.00000)
|
|
10.80818 2.67433 5.04702 0.00001 2.68286 -0.00006 ( 0.21269 4.00000)
|
|
10.80818 6.24010 2.53069 0.00010 2.66161 0.00005 ( 0.21284 4.00000)
|
|
10.80818 9.80586 7.57719 -0.00001 2.67850 -0.00002 ( 0.21284 4.00000)
|
|
9.26415 5.34865 0.00485 0.00005 2.67095 -0.00001 ( 0.21291 4.00000)
|
|
9.26415 5.34865 5.04702 -0.00006 2.68289 0.00002 ( 0.21269 4.00000)
|
|
9.26415 8.91442 2.53069 -0.00000 2.66165 0.00006 ( 0.21284 4.00000)
|
|
9.26415 7.13154 7.57719 0.00001 2.67848 -0.00005 ( 0.21284 4.00000)
|
|
10.80818 8.02298 0.00485 0.00005 2.67086 0.00004 ( 0.21291 4.00000)
|
|
10.80818 8.02298 5.04702 -0.00003 2.68285 0.00005 ( 0.21269 4.00000)
|
|
1.54402 0.89144 4.43297 0.00020 -2.69683 0.00000 ( -0.08995 4.00000)
|
|
1.54402 4.45721 9.47693 0.00005 -2.69186 -0.00000 ( -0.08950 4.00000)
|
|
0.00000 0.00000 1.87353 -0.00002 -2.64129 0.00009 ( -0.08950 4.00000)
|
|
0.00000 10.69730 6.96842 0.00001 -2.65486 -0.00008 ( -0.08959 4.00000)
|
|
0.00000 3.56576 4.43297 -0.00004 -2.69684 -0.00004 ( -0.08995 4.00000)
|
|
0.00000 1.78289 9.47693 -0.00003 -2.69179 0.00011 ( -0.08950 4.00000)
|
|
1.54402 2.67433 1.87353 0.00005 -2.64121 -0.00010 ( -0.08950 4.00000)
|
|
1.54402 2.67433 6.96842 0.00017 -2.65497 0.00001 ( -0.08959 4.00000)
|
|
1.54402 6.24009 4.43297 -0.00004 -2.69686 0.00002 ( -0.08995 4.00000)
|
|
1.54402 9.80586 9.47693 0.00007 -2.69190 0.00004 ( -0.08950 4.00000)
|
|
0.00000 5.34865 1.87353 -0.00005 -2.64137 0.00009 ( -0.08950 4.00000)
|
|
0.00000 5.34865 6.96842 -0.00001 -2.65497 -0.00011 ( -0.08959 4.00000)
|
|
0.00000 8.91441 4.43297 0.00008 -2.69681 -0.00008 ( -0.08995 4.00000)
|
|
0.00000 7.13154 9.47693 -0.00001 -2.69189 0.00002 ( -0.08950 4.00000)
|
|
1.54402 8.02298 1.87353 -0.00000 -2.64133 -0.00006 ( -0.08950 4.00000)
|
|
1.54402 8.02298 6.96842 0.00007 -2.65491 0.00005 ( -0.08959 4.00000)
|
|
4.63208 0.89144 4.43297 0.00007 -2.69685 -0.00004 ( -0.08995 4.00000)
|
|
4.63208 4.45721 9.47693 0.00002 -2.69179 0.00008 ( -0.08950 4.00000)
|
|
3.08805 0.00000 1.87353 0.00002 -2.64140 -0.00003 ( -0.08950 4.00000)
|
|
3.08805 10.69730 6.96842 0.00011 -2.65479 0.00007 ( -0.08959 4.00000)
|
|
3.08805 3.56576 4.43297 0.00010 -2.69687 0.00002 ( -0.08995 4.00000)
|
|
3.08805 1.78289 9.47693 -0.00002 -2.69185 0.00006 ( -0.08950 4.00000)
|
|
4.63208 2.67433 1.87353 0.00000 -2.64134 0.00013 ( -0.08950 4.00000)
|
|
4.63208 2.67433 6.96842 0.00002 -2.65478 0.00001 ( -0.08959 4.00000)
|
|
4.63208 6.24009 4.43297 0.00006 -2.69684 -0.00016 ( -0.08995 4.00000)
|
|
4.63208 9.80586 9.47693 -0.00015 -2.69164 -0.00000 ( -0.08950 4.00000)
|
|
3.08805 5.34865 1.87353 0.00011 -2.64138 0.00006 ( -0.08950 4.00000)
|
|
3.08805 5.34865 6.96842 0.00009 -2.65481 -0.00009 ( -0.08959 4.00000)
|
|
3.08805 8.91441 4.43297 0.00012 -2.69689 0.00008 ( -0.08995 4.00000)
|
|
3.08805 7.13154 9.47693 -0.00005 -2.69187 0.00004 ( -0.08950 4.00000)
|
|
4.63208 8.02298 1.87353 -0.00020 -2.64133 -0.00000 ( -0.08950 4.00000)
|
|
4.63208 8.02298 6.96842 0.00004 -2.65484 0.00001 ( -0.08959 4.00000)
|
|
7.72012 0.89144 4.43297 -0.00004 -2.69680 0.00003 ( -0.08995 4.00000)
|
|
7.72012 4.45721 9.47693 -0.00010 -2.69176 -0.00010 ( -0.08950 4.00000)
|
|
6.17610 0.00000 1.87353 0.00009 -2.64133 -0.00003 ( -0.08950 4.00000)
|
|
6.17610 10.69730 6.96842 0.00016 -2.65488 0.00005 ( -0.08959 4.00000)
|
|
6.17610 3.56576 4.43297 0.00009 -2.69678 0.00008 ( -0.08995 4.00000)
|
|
6.17610 1.78289 9.47693 -0.00001 -2.69185 -0.00002 ( -0.08950 4.00000)
|
|
7.72012 2.67433 1.87353 0.00006 -2.64133 0.00007 ( -0.08950 4.00000)
|
|
7.72012 2.67433 6.96842 0.00000 -2.65482 -0.00008 ( -0.08959 4.00000)
|
|
7.72012 6.24009 4.43297 0.00011 -2.69686 0.00005 ( -0.08995 4.00000)
|
|
7.72012 9.80586 9.47693 -0.00009 -2.69178 -0.00007 ( -0.08950 4.00000)
|
|
6.17610 5.34865 1.87353 0.00012 -2.64129 -0.00003 ( -0.08950 4.00000)
|
|
6.17610 5.34865 6.96842 0.00013 -2.65489 0.00011 ( -0.08959 4.00000)
|
|
6.17610 8.91441 4.43297 0.00003 -2.69688 0.00004 ( -0.08995 4.00000)
|
|
6.17610 7.13154 9.47693 -0.00001 -2.69186 -0.00005 ( -0.08950 4.00000)
|
|
7.72012 8.02298 1.87353 0.00008 -2.64127 -0.00007 ( -0.08950 4.00000)
|
|
7.72012 8.02298 6.96842 -0.00001 -2.65482 -0.00017 ( -0.08959 4.00000)
|
|
10.80818 0.89144 4.43297 0.00013 -2.69676 -0.00004 ( -0.08995 4.00000)
|
|
10.80818 4.45721 9.47693 -0.00005 -2.69198 -0.00021 ( -0.08950 4.00000)
|
|
9.26415 0.00000 1.87353 0.00001 -2.64124 0.00006 ( -0.08950 4.00000)
|
|
9.26415 10.69730 6.96842 0.00015 -2.65488 0.00004 ( -0.08959 4.00000)
|
|
9.26415 3.56576 4.43297 -0.00003 -2.69684 0.00007 ( -0.08995 4.00000)
|
|
9.26415 1.78289 9.47693 0.00011 -2.69191 0.00016 ( -0.08950 4.00000)
|
|
10.80818 2.67433 1.87353 0.00020 -2.64129 -0.00007 ( -0.08950 4.00000)
|
|
10.80818 2.67433 6.96842 0.00014 -2.65475 0.00019 ( -0.08959 4.00000)
|
|
10.80818 6.24009 4.43297 0.00008 -2.69690 0.00016 ( -0.08995 4.00000)
|
|
10.80818 9.80586 9.47693 -0.00011 -2.69181 -0.00000 ( -0.08950 4.00000)
|
|
9.26415 5.34865 1.87353 -0.00002 -2.64131 0.00006 ( -0.08950 4.00000)
|
|
9.26415 5.34865 6.96842 0.00003 -2.65486 -0.00013 ( -0.08959 4.00000)
|
|
9.26415 8.91441 4.43297 0.00001 -2.69675 0.00014 ( -0.08995 4.00000)
|
|
9.26415 7.13154 9.47693 0.00011 -2.69190 0.00008 ( -0.08950 4.00000)
|
|
10.80818 8.02298 1.87353 0.00013 -2.64119 -0.00012 ( -0.08950 4.00000)
|
|
10.80818 8.02298 6.96842 0.00018 -2.65485 0.00019 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00292 0.14584 0.00049
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3335: real time 2.3399
|
|
HAMIL1: cpu time 4.8842: real time 4.8886
|
|
LRDIAG: cpu time 2.2079: real time 2.2093
|
|
LRDIIS: cpu time 13.6011: real time 13.6144
|
|
LRDIAG: cpu time 2.7575: real time 2.7594
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.7843: real time 25.8118
|
|
|
|
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 = -23.46751734
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46751734 eV
|
|
|
|
energy without entropy = -23.46751734
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3146: real time 2.3165
|
|
HAMIL1: cpu time 4.8833: real time 4.8876
|
|
LRDIAG: cpu time 2.1383: real time 2.1397
|
|
LRDIIS: cpu time 11.8878: real time 11.9020
|
|
LRDIAG: cpu time 2.7139: real time 2.7157
|
|
MIXING: cpu time 0.0293: real time 0.0293
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.3525: real time 25.3771
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70283E+00 rms(broyden)= 0.70242E+00
|
|
rms(prec ) = 0.82553E+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 = -24.19901118
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.19901118 eV
|
|
|
|
energy without entropy = -24.19901118
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4194: real time 2.4213
|
|
HAMIL1: cpu time 4.8535: real time 4.8579
|
|
LRDIAG: cpu time 2.1019: real time 2.1035
|
|
LRDIIS: cpu time 11.9878: real time 12.0023
|
|
LRDIAG: cpu time 1.9760: real time 1.9772
|
|
MIXING: cpu time 0.0298: real time 0.0298
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.8057: real time 24.8304
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41527E+00 rms(broyden)= 0.41525E+00
|
|
rms(prec ) = 0.48154E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3508
|
|
2.3508
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43907433
|
|
-V(xc)+E(xc) XCENC = 0.25628579
|
|
PAW double counting = 1.98256325 -1.98019939
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.38597748
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.56640215 eV
|
|
|
|
energy without entropy = -23.56640215
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2911: real time 2.2930
|
|
HAMIL1: cpu time 4.8924: real time 4.8969
|
|
LRDIAG: cpu time 2.2199: real time 2.2216
|
|
LRDIIS: cpu time 12.2325: real time 12.2456
|
|
LRDIAG: cpu time 2.0817: real time 2.0832
|
|
MIXING: cpu time 0.0289: real time 0.0289
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.2025: real time 25.2265
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65068E-01 rms(broyden)= 0.65063E-01
|
|
rms(prec ) = 0.74006E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1107
|
|
1.8051 2.4163
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.31685430
|
|
-V(xc)+E(xc) XCENC = 1.42729585
|
|
PAW double counting = 10.73447867 -10.72007487
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.60670402
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48185867 eV
|
|
|
|
energy without entropy = -23.48185867
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3144: real time 2.3165
|
|
HAMIL1: cpu time 4.9531: real time 4.9602
|
|
LRDIAG: cpu time 2.1131: real time 2.1147
|
|
LRDIIS: cpu time 12.1797: real time 12.1927
|
|
LRDIAG: cpu time 1.9533: real time 1.9547
|
|
MIXING: cpu time 0.0296: real time 0.0296
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.1887: real time 25.2152
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13233E-01 rms(broyden)= 0.13231E-01
|
|
rms(prec ) = 0.14852E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9982
|
|
1.4266 2.4333 2.1346
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41903580
|
|
-V(xc)+E(xc) XCENC = 1.56427559
|
|
PAW double counting = 10.99869683 -10.98211873
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.67735114
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.51553325 eV
|
|
|
|
energy without entropy = -23.51553325
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2594: real time 2.2615
|
|
HAMIL1: cpu time 4.8898: real time 4.8946
|
|
LRDIAG: cpu time 2.1920: real time 2.1937
|
|
LRDIIS: cpu time 12.5655: real time 12.5812
|
|
LRDIAG: cpu time 1.9720: real time 1.9736
|
|
MIXING: cpu time 0.0304: real time 0.0304
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.3454: real time 25.3724
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36188E-02 rms(broyden)= 0.36179E-02
|
|
rms(prec ) = 0.39783E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7859
|
|
2.3606 2.3606 0.9288 1.4936
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42756635
|
|
-V(xc)+E(xc) XCENC = 1.58385464
|
|
PAW double counting = 10.75267784 -10.73597861
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.69602605
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52303853 eV
|
|
|
|
energy without entropy = -23.52303853
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3520: real time 2.3540
|
|
HAMIL1: cpu time 4.9965: real time 5.0012
|
|
LRDIAG: cpu time 2.2340: real time 2.2357
|
|
LRDIIS: cpu time 12.7243: real time 12.7376
|
|
LRDIAG: cpu time 1.9629: real time 1.9667
|
|
MIXING: cpu time 0.0308: real time 0.0308
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.7161: real time 25.7428
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19277E-02 rms(broyden)= 0.19276E-02
|
|
rms(prec ) = 0.21551E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8844
|
|
2.7193 2.4566 0.9949 1.8758 1.3756
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43114257
|
|
-V(xc)+E(xc) XCENC = 1.58793403
|
|
PAW double counting = 10.66721292 -10.65055266
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.69817469
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52472297 eV
|
|
|
|
energy without entropy = -23.52472297
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2766: real time 2.2788
|
|
HAMIL1: cpu time 4.8909: real time 4.8956
|
|
LRDIAG: cpu time 2.2385: real time 2.2404
|
|
LRDIIS: cpu time 12.9329: real time 12.9465
|
|
LRDIAG: cpu time 2.0677: real time 2.0693
|
|
MIXING: cpu time 0.0188: real time 0.0189
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.8499: real time 25.8750
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21196E-03 rms(broyden)= 0.21178E-03
|
|
rms(prec ) = 0.25345E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7540
|
|
2.8121 2.4329 1.9586 1.3227 0.9990 0.9990
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43569361
|
|
-V(xc)+E(xc) XCENC = 1.59213925
|
|
PAW double counting = 10.58359320 -10.56698409
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.69942292
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52636817 eV
|
|
|
|
energy without entropy = -23.52636817
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2799: real time 2.2822
|
|
HAMIL1: cpu time 4.8981: real time 4.9052
|
|
LRDIAG: cpu time 2.2509: real time 2.2525
|
|
LRDIIS: cpu time 13.2824: real time 13.2964
|
|
LRDIAG: cpu time 1.9628: real time 1.9643
|
|
MIXING: cpu time 0.0194: real time 0.0194
|
|
--------------------------------------------
|
|
LOOP: cpu time 26.1047: real time 26.1324
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.97081E-04 rms(broyden)= 0.97051E-04
|
|
rms(prec ) = 0.10620E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7967
|
|
2.8741 2.4188 1.9974 1.9292 1.2059 1.2059 0.9459
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43613956
|
|
-V(xc)+E(xc) XCENC = 1.59243467
|
|
PAW double counting = 10.57927333 -10.56266619
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.69937695
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52647470 eV
|
|
|
|
energy without entropy = -23.52647470
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2884: real time 2.2905
|
|
HAMIL1: cpu time 4.8682: real time 4.8729
|
|
LRDIAG: cpu time 2.1046: real time 2.1062
|
|
LRDIIS: cpu time 13.9810: real time 13.9983
|
|
LRDIAG: cpu time 2.1771: real time 2.1788
|
|
MIXING: cpu time 0.0213: real time 0.0213
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.0257: real time 27.0545
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.33725E-04 rms(broyden)= 0.33720E-04
|
|
rms(prec ) = 0.38912E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7797
|
|
2.8810 2.5202 2.4397 1.9289 1.3613 0.9736 1.0665 1.0665
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43618270
|
|
-V(xc)+E(xc) XCENC = 1.59250870
|
|
PAW double counting = 10.58001406 -10.56340359
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.69944611
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52650963 eV
|
|
|
|
energy without entropy = -23.52650963
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3372: real time 2.3392
|
|
HAMIL1: cpu time 5.1025: real time 5.1072
|
|
LRDIAG: cpu time 2.1514: real time 2.1531
|
|
LRDIIS: cpu time 14.4952: real time 14.5136
|
|
LRDIAG: cpu time 1.9613: real time 1.9628
|
|
MIXING: cpu time 0.0264: real time 0.0264
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.6312: real time 27.6607
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12252E-04 rms(broyden)= 0.12245E-04
|
|
rms(prec ) = 0.14574E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7260
|
|
2.8889 2.6323 2.4423 1.9403 1.3279 1.3279 1.1393 0.9845 0.8509
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43618049
|
|
-V(xc)+E(xc) XCENC = 1.59250428
|
|
PAW double counting = 10.58047052 -10.56385945
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.69944884
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52651398 eV
|
|
|
|
energy without entropy = -23.52651398
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3272: real time 2.3293
|
|
HAMIL1: cpu time 4.8772: real time 4.8821
|
|
LRDIAG: cpu time 2.1056: real time 2.1073
|
|
LRDIIS: cpu time 15.0745: real time 15.0909
|
|
LRDIAG: cpu time 2.0044: real time 2.0058
|
|
MIXING: cpu time 0.0228: real time 0.0228
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.0231: real time 28.0509
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.47043E-05 rms(broyden)= 0.47030E-05
|
|
rms(prec ) = 0.53929E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7389
|
|
2.9854 2.6875 2.4366 2.0707 1.8829 1.2557 1.2557 1.0021 0.9626 0.8500
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43617535
|
|
-V(xc)+E(xc) XCENC = 1.59250380
|
|
PAW double counting = 10.58074566 -10.56413442
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.69945458
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52651489 eV
|
|
|
|
energy without entropy = -23.52651489
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3059: real time 2.3113
|
|
HAMIL1: cpu time 4.8807: real time 4.8854
|
|
LRDIAG: cpu time 2.1323: real time 2.1344
|
|
LRDIIS: cpu time 15.7434: real time 15.7599
|
|
LRDIAG: cpu time 1.9539: real time 1.9554
|
|
MIXING: cpu time 0.0343: real time 0.0344
|
|
--------------------------------------------
|
|
LOOP: cpu time 28.4593: real time 28.4908
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24607E-05 rms(broyden)= 0.24599E-05
|
|
rms(prec ) = 0.31115E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6947
|
|
2.9824 2.7235 2.4371 2.2324 1.9490 1.2715 1.2715 1.0301 1.0301 0.9561
|
|
0.7585
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43617515
|
|
-V(xc)+E(xc) XCENC = 1.59250503
|
|
PAW double counting = 10.58086723 -10.56425603
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.69945706
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52651598 eV
|
|
|
|
energy without entropy = -23.52651598
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2783: real time 2.2805
|
|
HAMIL1: cpu time 4.8768: real time 4.8814
|
|
LRDIAG: cpu time 2.1083: real time 2.1123
|
|
LRDIIS: cpu time 16.1357: real time 16.1533
|
|
LRDIAG: cpu time 2.0716: real time 2.0733
|
|
MIXING: cpu time 0.0400: real time 0.0401
|
|
--------------------------------------------
|
|
LOOP: cpu time 29.0598: real time 29.0913
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.56822E-06 rms(broyden)= 0.56727E-06
|
|
rms(prec ) = 0.63545E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6394
|
|
3.0153 2.7319 2.4227 2.2439 1.9414 1.3096 1.3096 1.1012 1.1012 0.9555
|
|
0.8410 0.6993
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43617525
|
|
-V(xc)+E(xc) XCENC = 1.59250465
|
|
PAW double counting = 10.58087926 -10.56426807
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.69945645
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52651588 eV
|
|
|
|
energy without entropy = -23.52651588
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.651
|
|
dielectric tensor component 3 : -0.000 -0.000 7.319
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0133: real time 0.0133
|
|
FORNL : cpu time 5.6715: real time 5.6763
|
|
STRESS: cpu time 11.4646: real time 11.4803
|
|
FORCOR: cpu time 0.0338: real time 0.0338
|
|
OFIELD: cpu time 0.0026: real time 0.0026
|
|
FORLOC: cpu time 0.0127: real time 0.0127
|
|
FORNL : cpu time 5.6585: real time 5.6625
|
|
STRESS: cpu time 11.2151: real time 11.2250
|
|
FORCOR: cpu time 0.0336: real time 0.0336
|
|
OFIELD: cpu time 0.0026: real time 0.0026
|
|
FORNLD: cpu time 512.9471: real time 513.4603
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.48336 0.00016 -0.00057 ( 1.94466 0.00000 -0.00000)
|
|
0.00017 43.48324 -0.00289 ( 0.00000 1.94462 -0.00000)
|
|
-0.00059 -0.00291-81.59118 ( -0.00000 -0.00000 -3.83121)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52152 0.00000 -0.00001
|
|
0.00000 0.52152 -0.00003
|
|
-0.00001 -0.00003 -0.97857
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.53069 0.00004 0.00001 2.60410 ( 0.21284 4.00000)
|
|
1.54402 4.45721 7.57719 -0.00002 -0.00011 2.65308 ( 0.21284 4.00000)
|
|
0.00000 0.00000 0.00485 0.00005 -0.00001 2.93210 ( 0.21291 4.00000)
|
|
0.00000 0.00000 5.04702 0.00006 0.00008 2.88406 ( 0.21269 4.00000)
|
|
0.00000 3.56577 2.53069 0.00006 -0.00005 2.60399 ( 0.21284 4.00000)
|
|
0.00000 1.78289 7.57719 0.00003 0.00001 2.65306 ( 0.21284 4.00000)
|
|
1.54402 2.67433 0.00485 0.00003 -0.00004 2.93212 ( 0.21291 4.00000)
|
|
1.54402 2.67433 5.04702 -0.00002 -0.00009 2.88407 ( 0.21269 4.00000)
|
|
1.54402 6.24010 2.53069 0.00003 0.00000 2.60408 ( 0.21284 4.00000)
|
|
1.54402 9.80586 7.57719 0.00003 -0.00001 2.65301 ( 0.21284 4.00000)
|
|
0.00000 5.34865 0.00485 -0.00005 0.00003 2.93210 ( 0.21291 4.00000)
|
|
0.00000 5.34865 5.04702 -0.00013 0.00002 2.88398 ( 0.21269 4.00000)
|
|
0.00000 8.91442 2.53069 -0.00001 -0.00005 2.60396 ( 0.21284 4.00000)
|
|
0.00000 7.13154 7.57719 0.00004 -0.00005 2.65296 ( 0.21284 4.00000)
|
|
1.54402 8.02298 0.00485 0.00003 0.00011 2.93196 ( 0.21291 4.00000)
|
|
1.54402 8.02298 5.04702 0.00006 -0.00008 2.88408 ( 0.21269 4.00000)
|
|
4.63208 0.89144 2.53069 0.00001 0.00002 2.60399 ( 0.21284 4.00000)
|
|
4.63208 4.45721 7.57719 0.00007 0.00002 2.65305 ( 0.21284 4.00000)
|
|
3.08805 0.00000 0.00485 -0.00003 0.00006 2.93215 ( 0.21291 4.00000)
|
|
3.08805 0.00000 5.04702 -0.00005 0.00007 2.88396 ( 0.21269 4.00000)
|
|
3.08805 3.56577 2.53069 -0.00000 -0.00004 2.60398 ( 0.21284 4.00000)
|
|
3.08805 1.78289 7.57719 -0.00003 0.00001 2.65320 ( 0.21284 4.00000)
|
|
4.63208 2.67433 0.00485 -0.00001 -0.00015 2.93218 ( 0.21291 4.00000)
|
|
4.63208 2.67433 5.04702 -0.00005 0.00005 2.88402 ( 0.21269 4.00000)
|
|
4.63208 6.24010 2.53069 -0.00000 -0.00003 2.60400 ( 0.21284 4.00000)
|
|
4.63208 9.80586 7.57719 -0.00007 0.00006 2.65302 ( 0.21284 4.00000)
|
|
3.08805 5.34865 0.00485 -0.00002 0.00001 2.93202 ( 0.21291 4.00000)
|
|
3.08805 5.34865 5.04702 0.00003 0.00000 2.88401 ( 0.21269 4.00000)
|
|
3.08805 8.91442 2.53069 -0.00001 0.00001 2.60398 ( 0.21284 4.00000)
|
|
3.08805 7.13154 7.57719 -0.00007 0.00010 2.65307 ( 0.21284 4.00000)
|
|
4.63208 8.02298 0.00485 0.00004 -0.00005 2.93201 ( 0.21291 4.00000)
|
|
4.63208 8.02298 5.04702 0.00005 0.00002 2.88404 ( 0.21269 4.00000)
|
|
7.72012 0.89144 2.53069 -0.00009 0.00006 2.60405 ( 0.21284 4.00000)
|
|
7.72012 4.45721 7.57719 0.00005 -0.00004 2.65305 ( 0.21284 4.00000)
|
|
6.17610 0.00000 0.00485 0.00008 0.00007 2.93210 ( 0.21291 4.00000)
|
|
6.17610 0.00000 5.04702 0.00008 0.00008 2.88402 ( 0.21269 4.00000)
|
|
6.17610 3.56577 2.53069 -0.00002 -0.00003 2.60398 ( 0.21284 4.00000)
|
|
6.17610 1.78289 7.57719 0.00003 -0.00004 2.65307 ( 0.21284 4.00000)
|
|
7.72012 2.67433 0.00485 -0.00002 -0.00005 2.93220 ( 0.21291 4.00000)
|
|
7.72012 2.67433 5.04702 0.00004 -0.00006 2.88403 ( 0.21269 4.00000)
|
|
7.72012 6.24010 2.53069 -0.00001 0.00001 2.60407 ( 0.21284 4.00000)
|
|
7.72012 9.80586 7.57719 -0.00006 0.00003 2.65306 ( 0.21284 4.00000)
|
|
6.17610 5.34865 0.00485 -0.00006 0.00008 2.93212 ( 0.21291 4.00000)
|
|
6.17610 5.34865 5.04702 0.00003 0.00004 2.88398 ( 0.21269 4.00000)
|
|
6.17610 8.91442 2.53069 0.00001 0.00003 2.60390 ( 0.21284 4.00000)
|
|
6.17610 7.13154 7.57719 -0.00005 0.00000 2.65300 ( 0.21284 4.00000)
|
|
7.72012 8.02298 0.00485 0.00002 0.00003 2.93211 ( 0.21291 4.00000)
|
|
7.72012 8.02298 5.04702 -0.00000 -0.00001 2.88396 ( 0.21269 4.00000)
|
|
10.80818 0.89144 2.53069 -0.00005 -0.00005 2.60404 ( 0.21284 4.00000)
|
|
10.80818 4.45721 7.57719 0.00006 0.00002 2.65308 ( 0.21284 4.00000)
|
|
9.26415 0.00000 0.00485 -0.00004 0.00003 2.93213 ( 0.21291 4.00000)
|
|
9.26415 0.00000 5.04702 0.00004 0.00012 2.88404 ( 0.21269 4.00000)
|
|
9.26415 3.56577 2.53069 -0.00001 -0.00010 2.60403 ( 0.21284 4.00000)
|
|
9.26415 1.78289 7.57719 0.00004 -0.00001 2.65310 ( 0.21284 4.00000)
|
|
10.80818 2.67433 0.00485 -0.00006 0.00004 2.93210 ( 0.21291 4.00000)
|
|
10.80818 2.67433 5.04702 0.00002 -0.00002 2.88398 ( 0.21269 4.00000)
|
|
10.80818 6.24010 2.53069 0.00006 0.00003 2.60412 ( 0.21284 4.00000)
|
|
10.80818 9.80586 7.57719 0.00004 0.00008 2.65302 ( 0.21284 4.00000)
|
|
9.26415 5.34865 0.00485 0.00007 -0.00007 2.93204 ( 0.21291 4.00000)
|
|
9.26415 5.34865 5.04702 0.00010 0.00009 2.88397 ( 0.21269 4.00000)
|
|
9.26415 8.91442 2.53069 -0.00003 0.00002 2.60402 ( 0.21284 4.00000)
|
|
9.26415 7.13154 7.57719 0.00008 0.00006 2.65303 ( 0.21284 4.00000)
|
|
10.80818 8.02298 0.00485 -0.00005 -0.00003 2.93195 ( 0.21291 4.00000)
|
|
10.80818 8.02298 5.04702 0.00008 0.00002 2.88404 ( 0.21269 4.00000)
|
|
1.54402 0.89144 4.43297 0.00002 -0.00014 -2.73538 ( -0.08995 4.00000)
|
|
1.54402 4.45721 9.47693 0.00010 -0.00009 -2.73228 ( -0.08950 4.00000)
|
|
0.00000 0.00000 1.87353 0.00013 -0.00000 -2.83692 ( -0.08950 4.00000)
|
|
0.00000 10.69730 6.96842 -0.00005 0.00018 -2.76155 ( -0.08959 4.00000)
|
|
0.00000 3.56576 4.43297 -0.00003 0.00002 -2.73547 ( -0.08995 4.00000)
|
|
0.00000 1.78289 9.47693 0.00005 -0.00015 -2.73231 ( -0.08950 4.00000)
|
|
1.54402 2.67433 1.87353 -0.00002 -0.00009 -2.83699 ( -0.08950 4.00000)
|
|
1.54402 2.67433 6.96842 0.00019 -0.00008 -2.76170 ( -0.08959 4.00000)
|
|
1.54402 6.24009 4.43297 0.00004 0.00011 -2.73544 ( -0.08995 4.00000)
|
|
1.54402 9.80586 9.47693 0.00009 -0.00002 -2.73209 ( -0.08950 4.00000)
|
|
0.00000 5.34865 1.87353 0.00006 0.00000 -2.83707 ( -0.08950 4.00000)
|
|
0.00000 5.34865 6.96842 -0.00008 0.00001 -2.76165 ( -0.08959 4.00000)
|
|
0.00000 8.91441 4.43297 -0.00017 -0.00006 -2.73531 ( -0.08995 4.00000)
|
|
0.00000 7.13154 9.47693 -0.00010 -0.00012 -2.73232 ( -0.08950 4.00000)
|
|
1.54402 8.02298 1.87353 0.00000 -0.00004 -2.83723 ( -0.08950 4.00000)
|
|
1.54402 8.02298 6.96842 0.00009 -0.00010 -2.76178 ( -0.08959 4.00000)
|
|
4.63208 0.89144 4.43297 0.00002 0.00009 -2.73555 ( -0.08995 4.00000)
|
|
4.63208 4.45721 9.47693 0.00001 0.00018 -2.73227 ( -0.08950 4.00000)
|
|
3.08805 0.00000 1.87353 0.00005 0.00003 -2.83703 ( -0.08950 4.00000)
|
|
3.08805 10.69730 6.96842 0.00017 0.00012 -2.76151 ( -0.08959 4.00000)
|
|
3.08805 3.56576 4.43297 0.00014 0.00014 -2.73553 ( -0.08995 4.00000)
|
|
3.08805 1.78289 9.47693 0.00006 -0.00012 -2.73209 ( -0.08950 4.00000)
|
|
4.63208 2.67433 1.87353 0.00003 -0.00008 -2.83725 ( -0.08950 4.00000)
|
|
4.63208 2.67433 6.96842 0.00002 0.00007 -2.76170 ( -0.08959 4.00000)
|
|
4.63208 6.24009 4.43297 -0.00002 0.00003 -2.73545 ( -0.08995 4.00000)
|
|
4.63208 9.80586 9.47693 0.00009 -0.00006 -2.73224 ( -0.08950 4.00000)
|
|
3.08805 5.34865 1.87353 0.00001 -0.00009 -2.83714 ( -0.08950 4.00000)
|
|
3.08805 5.34865 6.96842 0.00011 -0.00003 -2.76173 ( -0.08959 4.00000)
|
|
3.08805 8.91441 4.43297 -0.00012 0.00003 -2.73537 ( -0.08995 4.00000)
|
|
3.08805 7.13154 9.47693 -0.00011 0.00016 -2.73233 ( -0.08950 4.00000)
|
|
4.63208 8.02298 1.87353 -0.00005 -0.00001 -2.83700 ( -0.08950 4.00000)
|
|
4.63208 8.02298 6.96842 0.00001 0.00011 -2.76167 ( -0.08959 4.00000)
|
|
7.72012 0.89144 4.43297 -0.00001 -0.00002 -2.73541 ( -0.08995 4.00000)
|
|
7.72012 4.45721 9.47693 0.00006 -0.00004 -2.73220 ( -0.08950 4.00000)
|
|
6.17610 0.00000 1.87353 0.00002 0.00003 -2.83690 ( -0.08950 4.00000)
|
|
6.17610 10.69730 6.96842 0.00013 0.00017 -2.76174 ( -0.08959 4.00000)
|
|
6.17610 3.56576 4.43297 -0.00000 0.00006 -2.73549 ( -0.08995 4.00000)
|
|
6.17610 1.78289 9.47693 0.00006 -0.00004 -2.73219 ( -0.08950 4.00000)
|
|
7.72012 2.67433 1.87353 0.00004 -0.00011 -2.83703 ( -0.08950 4.00000)
|
|
7.72012 2.67433 6.96842 0.00005 0.00012 -2.76163 ( -0.08959 4.00000)
|
|
7.72012 6.24009 4.43297 0.00012 -0.00006 -2.73534 ( -0.08995 4.00000)
|
|
7.72012 9.80586 9.47693 -0.00005 -0.00003 -2.73200 ( -0.08950 4.00000)
|
|
6.17610 5.34865 1.87353 0.00004 0.00008 -2.83707 ( -0.08950 4.00000)
|
|
6.17610 5.34865 6.96842 -0.00004 0.00009 -2.76164 ( -0.08959 4.00000)
|
|
6.17610 8.91441 4.43297 -0.00000 -0.00011 -2.73537 ( -0.08995 4.00000)
|
|
6.17610 7.13154 9.47693 -0.00006 0.00005 -2.73216 ( -0.08950 4.00000)
|
|
7.72012 8.02298 1.87353 -0.00000 -0.00012 -2.83705 ( -0.08950 4.00000)
|
|
7.72012 8.02298 6.96842 -0.00003 0.00011 -2.76172 ( -0.08959 4.00000)
|
|
10.80818 0.89144 4.43297 -0.00008 -0.00006 -2.73529 ( -0.08995 4.00000)
|
|
10.80818 4.45721 9.47693 0.00004 0.00009 -2.73200 ( -0.08950 4.00000)
|
|
9.26415 0.00000 1.87353 0.00002 0.00004 -2.83700 ( -0.08950 4.00000)
|
|
9.26415 10.69730 6.96842 -0.00006 0.00019 -2.76141 ( -0.08959 4.00000)
|
|
9.26415 3.56576 4.43297 0.00001 -0.00008 -2.73550 ( -0.08995 4.00000)
|
|
9.26415 1.78289 9.47693 0.00009 0.00015 -2.73220 ( -0.08950 4.00000)
|
|
10.80818 2.67433 1.87353 -0.00006 -0.00002 -2.83704 ( -0.08950 4.00000)
|
|
10.80818 2.67433 6.96842 0.00002 -0.00000 -2.76171 ( -0.08959 4.00000)
|
|
10.80818 6.24009 4.43297 0.00004 0.00005 -2.73524 ( -0.08995 4.00000)
|
|
10.80818 9.80586 9.47693 0.00005 0.00000 -2.73217 ( -0.08950 4.00000)
|
|
9.26415 5.34865 1.87353 0.00011 -0.00006 -2.83706 ( -0.08950 4.00000)
|
|
9.26415 5.34865 6.96842 0.00009 0.00002 -2.76167 ( -0.08959 4.00000)
|
|
9.26415 8.91441 4.43297 0.00009 0.00003 -2.73544 ( -0.08995 4.00000)
|
|
9.26415 7.13154 9.47693 0.00002 0.00007 -2.73222 ( -0.08950 4.00000)
|
|
10.80818 8.02298 1.87353 -0.00002 0.00004 -2.83725 ( -0.08950 4.00000)
|
|
10.80818 8.02298 6.96842 -0.00008 0.00005 -2.76175 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00175 0.00109 0.10955
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.010873 -0.000059 -0.000038
|
|
-0.000078 7.007166 -0.000036
|
|
-0.000043 -0.000025 7.319279
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.010873 -0.000059 -0.000038
|
|
-0.000078 7.007166 -0.000036
|
|
-0.000043 -0.000025 7.319279
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00034 0.00085 -0.00047 -0.63467 -0.00026 48.57995
|
|
y -0.63575 0.63485 -0.00006 -0.00012 48.57762 -0.00072
|
|
z 43.48336 43.48324 -81.59118 0.00017 -0.00291 -0.00057
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00000 0.00001 -0.00001 -0.00761 -0.00000 0.58265
|
|
y -0.00762 0.00761 -0.00000 -0.00000 0.58262 -0.00001
|
|
z 0.52152 0.52152 -0.97857 0.00000 -0.00003 -0.00001
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.66070 0.00006 0.00000
|
|
2 -0.00002 2.66058 0.00002
|
|
3 0.00003 -0.00000 2.60324
|
|
ion 2
|
|
1 2.67742 0.00000 0.00000
|
|
2 -0.00001 2.67736 -0.00000
|
|
3 -0.00004 -0.00011 2.65222
|
|
ion 3
|
|
1 2.66998 0.00004 0.00000
|
|
2 -0.00003 2.66981 -0.00000
|
|
3 0.00004 -0.00001 2.93124
|
|
ion 4
|
|
1 2.68196 0.00003 -0.00002
|
|
2 -0.00005 2.68172 0.00004
|
|
3 0.00004 0.00008 2.88321
|
|
ion 5
|
|
1 2.66061 -0.00001 -0.00005
|
|
2 -0.00010 2.66055 -0.00000
|
|
3 0.00005 -0.00006 2.60314
|
|
ion 6
|
|
1 2.67738 0.00001 -0.00003
|
|
2 -0.00010 2.67739 0.00001
|
|
3 0.00002 -0.00000 2.65220
|
|
ion 7
|
|
1 2.66995 -0.00007 0.00004
|
|
2 0.00003 2.66977 0.00005
|
|
3 0.00002 -0.00005 2.93126
|
|
ion 8
|
|
1 2.68188 -0.00005 -0.00006
|
|
2 0.00002 2.68175 -0.00007
|
|
3 -0.00003 -0.00010 2.88322
|
|
ion 9
|
|
1 2.66059 -0.00008 0.00005
|
|
2 -0.00004 2.66055 0.00004
|
|
3 0.00002 -0.00001 2.60322
|
|
ion 10
|
|
1 2.67746 -0.00001 0.00002
|
|
2 -0.00003 2.67738 0.00011
|
|
3 0.00001 -0.00002 2.65215
|
|
ion 11
|
|
1 2.66993 0.00004 0.00004
|
|
2 0.00001 2.66982 0.00004
|
|
3 -0.00007 0.00002 2.93124
|
|
ion 12
|
|
1 2.68195 -0.00002 0.00003
|
|
2 -0.00007 2.68170 -0.00001
|
|
3 -0.00014 0.00001 2.88312
|
|
ion 13
|
|
1 2.66064 -0.00006 -0.00000
|
|
2 -0.00007 2.66056 -0.00007
|
|
3 -0.00003 -0.00006 2.60311
|
|
ion 14
|
|
1 2.67739 -0.00008 0.00000
|
|
2 -0.00007 2.67739 -0.00006
|
|
3 0.00002 -0.00006 2.65211
|
|
ion 15
|
|
1 2.66995 -0.00008 -0.00001
|
|
2 0.00004 2.66979 -0.00002
|
|
3 0.00002 0.00010 2.93110
|
|
ion 16
|
|
1 2.68197 -0.00009 -0.00001
|
|
2 -0.00004 2.68171 -0.00001
|
|
3 0.00004 -0.00009 2.88323
|
|
ion 17
|
|
1 2.66063 -0.00002 0.00002
|
|
2 0.00001 2.66059 0.00005
|
|
3 -0.00001 0.00001 2.60314
|
|
ion 18
|
|
1 2.67749 -0.00006 -0.00001
|
|
2 0.00002 2.67737 -0.00003
|
|
3 0.00006 0.00002 2.65219
|
|
ion 19
|
|
1 2.67001 -0.00005 0.00002
|
|
2 -0.00002 2.66979 -0.00010
|
|
3 -0.00004 0.00005 2.93130
|
|
ion 20
|
|
1 2.68189 -0.00007 -0.00005
|
|
2 -0.00002 2.68174 -0.00005
|
|
3 -0.00006 0.00006 2.88310
|
|
ion 21
|
|
1 2.66067 0.00001 -0.00005
|
|
2 0.00003 2.66052 -0.00000
|
|
3 -0.00002 -0.00005 2.60312
|
|
ion 22
|
|
1 2.67744 0.00000 -0.00003
|
|
2 0.00001 2.67739 0.00004
|
|
3 -0.00004 0.00000 2.65234
|
|
ion 23
|
|
1 2.66998 0.00000 0.00001
|
|
2 -0.00004 2.66975 0.00002
|
|
3 -0.00003 -0.00015 2.93132
|
|
ion 24
|
|
1 2.68193 -0.00001 -0.00004
|
|
2 -0.00006 2.68180 -0.00006
|
|
3 -0.00006 0.00004 2.88317
|
|
ion 25
|
|
1 2.66065 -0.00004 -0.00008
|
|
2 -0.00004 2.66048 0.00004
|
|
3 -0.00002 -0.00003 2.60315
|
|
ion 26
|
|
1 2.67751 -0.00004 0.00000
|
|
2 -0.00005 2.67737 -0.00002
|
|
3 -0.00008 0.00005 2.65217
|
|
ion 27
|
|
1 2.66994 -0.00006 -0.00002
|
|
2 0.00003 2.66978 -0.00002
|
|
3 -0.00004 -0.00000 2.93116
|
|
ion 28
|
|
1 2.68192 -0.00007 -0.00004
|
|
2 0.00000 2.68166 -0.00003
|
|
3 0.00002 -0.00000 2.88315
|
|
ion 29
|
|
1 2.66067 -0.00006 -0.00002
|
|
2 0.00002 2.66047 -0.00006
|
|
3 -0.00003 -0.00000 2.60313
|
|
ion 30
|
|
1 2.67743 -0.00003 0.00002
|
|
2 0.00002 2.67728 -0.00008
|
|
3 -0.00009 0.00010 2.65221
|
|
ion 31
|
|
1 2.66992 0.00001 -0.00003
|
|
2 -0.00006 2.66980 -0.00003
|
|
3 0.00003 -0.00006 2.93116
|
|
ion 32
|
|
1 2.68190 0.00005 0.00005
|
|
2 -0.00001 2.68170 -0.00008
|
|
3 0.00004 0.00001 2.88319
|
|
ion 33
|
|
1 2.66065 0.00001 -0.00003
|
|
2 -0.00006 2.66049 0.00004
|
|
3 -0.00010 0.00005 2.60319
|
|
ion 34
|
|
1 2.67750 -0.00001 0.00002
|
|
2 -0.00004 2.67738 -0.00007
|
|
3 0.00004 -0.00005 2.65220
|
|
ion 35
|
|
1 2.66994 -0.00003 -0.00000
|
|
2 -0.00003 2.66974 -0.00006
|
|
3 0.00006 0.00006 2.93125
|
|
ion 36
|
|
1 2.68194 0.00001 0.00002
|
|
2 0.00002 2.68175 -0.00006
|
|
3 0.00007 0.00007 2.88317
|
|
ion 37
|
|
1 2.66064 0.00001 -0.00002
|
|
2 -0.00001 2.66054 0.00010
|
|
3 -0.00004 -0.00004 2.60313
|
|
ion 38
|
|
1 2.67744 0.00000 0.00001
|
|
2 -0.00002 2.67739 -0.00003
|
|
3 0.00002 -0.00005 2.65221
|
|
ion 39
|
|
1 2.67003 -0.00004 0.00007
|
|
2 -0.00007 2.66976 0.00005
|
|
3 -0.00003 -0.00006 2.93134
|
|
ion 40
|
|
1 2.68193 -0.00003 -0.00003
|
|
2 -0.00005 2.68175 -0.00002
|
|
3 0.00003 -0.00007 2.88318
|
|
ion 41
|
|
1 2.66066 0.00001 0.00000
|
|
2 -0.00004 2.66054 -0.00005
|
|
3 -0.00003 0.00000 2.60321
|
|
ion 42
|
|
1 2.67741 0.00001 -0.00008
|
|
2 -0.00003 2.67742 -0.00002
|
|
3 -0.00007 0.00002 2.65220
|
|
ion 43
|
|
1 2.67000 -0.00008 0.00004
|
|
2 -0.00004 2.66976 -0.00002
|
|
3 -0.00007 0.00007 2.93127
|
|
ion 44
|
|
1 2.68199 -0.00003 -0.00006
|
|
2 0.00002 2.68170 -0.00004
|
|
3 0.00002 0.00003 2.88312
|
|
ion 45
|
|
1 2.66063 0.00001 -0.00010
|
|
2 0.00011 2.66054 0.00004
|
|
3 -0.00001 0.00002 2.60304
|
|
ion 46
|
|
1 2.67743 -0.00005 0.00001
|
|
2 -0.00001 2.67730 -0.00003
|
|
3 -0.00006 -0.00000 2.65214
|
|
ion 47
|
|
1 2.66992 -0.00001 -0.00006
|
|
2 0.00000 2.66983 0.00007
|
|
3 0.00000 0.00002 2.93126
|
|
ion 48
|
|
1 2.68200 -0.00006 -0.00002
|
|
2 -0.00001 2.68174 0.00006
|
|
3 -0.00001 -0.00002 2.88310
|
|
ion 49
|
|
1 2.66066 -0.00001 -0.00007
|
|
2 0.00003 2.66054 -0.00005
|
|
3 -0.00006 -0.00006 2.60318
|
|
ion 50
|
|
1 2.67753 -0.00009 -0.00000
|
|
2 0.00002 2.67732 -0.00005
|
|
3 0.00004 0.00001 2.65222
|
|
ion 51
|
|
1 2.66996 0.00002 -0.00004
|
|
2 0.00001 2.66974 -0.00003
|
|
3 -0.00005 0.00002 2.93128
|
|
ion 52
|
|
1 2.68190 -0.00006 -0.00002
|
|
2 -0.00009 2.68174 -0.00001
|
|
3 0.00002 0.00011 2.88318
|
|
ion 53
|
|
1 2.66069 -0.00001 0.00002
|
|
2 -0.00003 2.66054 0.00005
|
|
3 -0.00002 -0.00011 2.60318
|
|
ion 54
|
|
1 2.67749 -0.00001 -0.00001
|
|
2 -0.00003 2.67734 0.00007
|
|
3 0.00002 -0.00002 2.65225
|
|
ion 55
|
|
1 2.66996 -0.00001 0.00007
|
|
2 0.00001 2.66972 0.00001
|
|
3 -0.00008 0.00003 2.93124
|
|
ion 56
|
|
1 2.68193 -0.00004 -0.00000
|
|
2 -0.00001 2.68172 -0.00007
|
|
3 0.00001 -0.00002 2.88312
|
|
ion 57
|
|
1 2.66070 -0.00006 0.00004
|
|
2 0.00008 2.66047 0.00005
|
|
3 0.00004 0.00002 2.60326
|
|
ion 58
|
|
1 2.67748 -0.00001 0.00001
|
|
2 -0.00003 2.67736 -0.00002
|
|
3 0.00002 0.00007 2.65217
|
|
ion 59
|
|
1 2.66994 -0.00003 -0.00002
|
|
2 0.00003 2.66981 -0.00002
|
|
3 0.00006 -0.00008 2.93119
|
|
ion 60
|
|
1 2.68203 0.00002 -0.00009
|
|
2 -0.00008 2.68175 0.00002
|
|
3 0.00008 0.00008 2.88312
|
|
ion 61
|
|
1 2.66066 -0.00001 0.00005
|
|
2 -0.00003 2.66051 0.00006
|
|
3 -0.00005 0.00001 2.60317
|
|
ion 62
|
|
1 2.67745 -0.00001 0.00003
|
|
2 -0.00001 2.67734 -0.00005
|
|
3 0.00006 0.00005 2.65217
|
|
ion 63
|
|
1 2.66997 -0.00009 -0.00002
|
|
2 0.00002 2.66972 0.00003
|
|
3 -0.00007 -0.00004 2.93110
|
|
ion 64
|
|
1 2.68190 -0.00005 -0.00006
|
|
2 -0.00005 2.68171 0.00005
|
|
3 0.00007 0.00001 2.88318
|
|
ion 65
|
|
1 -2.69798 0.00004 0.00006
|
|
2 0.00018 -2.69797 -0.00000
|
|
3 0.00001 -0.00015 -2.73624
|
|
ion 66
|
|
1 -2.69325 0.00009 -0.00010
|
|
2 0.00003 -2.69300 -0.00000
|
|
3 0.00008 -0.00009 -2.73313
|
|
ion 67
|
|
1 -2.64276 0.00014 -0.00003
|
|
2 -0.00004 -2.64243 0.00009
|
|
3 0.00011 -0.00001 -2.83777
|
|
ion 68
|
|
1 -2.65615 0.00013 -0.00004
|
|
2 -0.00002 -2.65600 -0.00008
|
|
3 -0.00006 0.00017 -2.76241
|
|
ion 69
|
|
1 -2.69785 0.00003 0.00009
|
|
2 -0.00006 -2.69798 -0.00004
|
|
3 -0.00004 0.00001 -2.73633
|
|
ion 70
|
|
1 -2.69323 0.00007 0.00003
|
|
2 -0.00006 -2.69293 0.00010
|
|
3 0.00003 -0.00015 -2.73316
|
|
ion 71
|
|
1 -2.64281 0.00000 -0.00002
|
|
2 0.00002 -2.64235 -0.00010
|
|
3 -0.00004 -0.00010 -2.83785
|
|
ion 72
|
|
1 -2.65601 0.00004 0.00007
|
|
2 0.00015 -2.65611 0.00001
|
|
3 0.00017 -0.00009 -2.76255
|
|
ion 73
|
|
1 -2.69785 0.00013 -0.00007
|
|
2 -0.00006 -2.69800 0.00001
|
|
3 0.00003 0.00010 -2.73630
|
|
ion 74
|
|
1 -2.69325 -0.00002 -0.00000
|
|
2 0.00005 -2.69304 0.00004
|
|
3 0.00008 -0.00003 -2.73294
|
|
ion 75
|
|
1 -2.64275 -0.00003 0.00008
|
|
2 -0.00008 -2.64251 0.00009
|
|
3 0.00004 -0.00001 -2.83793
|
|
ion 76
|
|
1 -2.65609 0.00003 0.00011
|
|
2 -0.00004 -2.65611 -0.00011
|
|
3 -0.00009 0.00001 -2.76251
|
|
ion 77
|
|
1 -2.69795 0.00011 -0.00006
|
|
2 0.00006 -2.69795 -0.00008
|
|
3 -0.00018 -0.00006 -2.73617
|
|
ion 78
|
|
1 -2.69342 -0.00013 0.00004
|
|
2 -0.00003 -2.69302 0.00002
|
|
3 -0.00011 -0.00013 -2.73318
|
|
ion 79
|
|
1 -2.64283 0.00001 -0.00000
|
|
2 -0.00003 -2.64246 -0.00007
|
|
3 -0.00001 -0.00005 -2.83808
|
|
ion 80
|
|
1 -2.65609 -0.00006 -0.00008
|
|
2 0.00005 -2.65605 0.00004
|
|
3 0.00008 -0.00010 -2.76264
|
|
ion 81
|
|
1 -2.69787 -0.00001 0.00002
|
|
2 0.00004 -2.69799 -0.00004
|
|
3 0.00000 0.00008 -2.73641
|
|
ion 82
|
|
1 -2.69323 -0.00011 0.00012
|
|
2 -0.00000 -2.69293 0.00008
|
|
3 0.00000 0.00017 -2.73312
|
|
ion 83
|
|
1 -2.64269 -0.00001 0.00003
|
|
2 -0.00000 -2.64254 -0.00004
|
|
3 0.00003 0.00002 -2.83788
|
|
ion 84
|
|
1 -2.65605 0.00009 -0.00001
|
|
2 0.00009 -2.65593 0.00007
|
|
3 0.00015 0.00011 -2.76237
|
|
ion 85
|
|
1 -2.69796 0.00001 0.00004
|
|
2 0.00008 -2.69801 0.00002
|
|
3 0.00013 0.00013 -2.73639
|
|
ion 86
|
|
1 -2.69318 -0.00010 -0.00001
|
|
2 -0.00004 -2.69299 0.00006
|
|
3 0.00004 -0.00013 -2.73294
|
|
ion 87
|
|
1 -2.64278 0.00007 0.00012
|
|
2 -0.00002 -2.64248 0.00013
|
|
3 0.00001 -0.00009 -2.83811
|
|
ion 88
|
|
1 -2.65604 0.00010 -0.00002
|
|
2 -0.00000 -2.65592 0.00000
|
|
3 0.00000 0.00006 -2.76256
|
|
ion 89
|
|
1 -2.69785 -0.00005 0.00008
|
|
2 0.00004 -2.69797 -0.00016
|
|
3 -0.00003 0.00002 -2.73630
|
|
ion 90
|
|
1 -2.69333 -0.00002 -0.00001
|
|
2 -0.00017 -2.69278 -0.00000
|
|
3 0.00008 -0.00007 -2.73310
|
|
ion 91
|
|
1 -2.64271 -0.00003 -0.00013
|
|
2 0.00009 -2.64252 0.00006
|
|
3 -0.00001 -0.00010 -2.83800
|
|
ion 92
|
|
1 -2.65613 0.00009 -0.00001
|
|
2 0.00007 -2.65595 -0.00010
|
|
3 0.00010 -0.00004 -2.76259
|
|
ion 93
|
|
1 -2.69791 0.00005 -0.00002
|
|
2 0.00010 -2.69803 0.00008
|
|
3 -0.00013 0.00002 -2.73623
|
|
ion 94
|
|
1 -2.69327 0.00016 -0.00005
|
|
2 -0.00007 -2.69301 0.00004
|
|
3 -0.00012 0.00015 -2.73318
|
|
ion 95
|
|
1 -2.64284 -0.00002 0.00005
|
|
2 -0.00023 -2.64247 -0.00001
|
|
3 -0.00007 -0.00002 -2.83786
|
|
ion 96
|
|
1 -2.65608 0.00014 -0.00003
|
|
2 0.00001 -2.65598 0.00001
|
|
3 -0.00000 0.00010 -2.76252
|
|
ion 97
|
|
1 -2.69778 0.00006 -0.00013
|
|
2 -0.00006 -2.69794 0.00003
|
|
3 -0.00003 -0.00003 -2.73627
|
|
ion 98
|
|
1 -2.69333 0.00015 0.00008
|
|
2 -0.00013 -2.69290 -0.00010
|
|
3 0.00005 -0.00005 -2.73305
|
|
ion 99
|
|
1 -2.64280 -0.00008 -0.00005
|
|
2 0.00007 -2.64247 -0.00004
|
|
3 0.00000 0.00002 -2.83776
|
|
ion 100
|
|
1 -2.65593 0.00004 -0.00003
|
|
2 0.00014 -2.65602 0.00004
|
|
3 0.00012 0.00016 -2.76260
|
|
ion 101
|
|
1 -2.69795 0.00001 -0.00007
|
|
2 0.00007 -2.69792 0.00008
|
|
3 -0.00002 0.00005 -2.73635
|
|
ion 102
|
|
1 -2.69326 -0.00018 0.00001
|
|
2 -0.00003 -2.69299 -0.00003
|
|
3 0.00005 -0.00005 -2.73305
|
|
ion 103
|
|
1 -2.64281 -0.00005 -0.00010
|
|
2 0.00004 -2.64247 0.00006
|
|
3 0.00002 -0.00012 -2.83789
|
|
ion 104
|
|
1 -2.65602 0.00009 0.00003
|
|
2 -0.00002 -2.65596 -0.00009
|
|
3 0.00004 0.00011 -2.76249
|
|
ion 105
|
|
1 -2.69790 -0.00003 -0.00004
|
|
2 0.00008 -2.69800 0.00004
|
|
3 0.00011 -0.00006 -2.73619
|
|
ion 106
|
|
1 -2.69330 -0.00007 -0.00008
|
|
2 -0.00011 -2.69292 -0.00007
|
|
3 -0.00006 -0.00003 -2.73285
|
|
ion 107
|
|
1 -2.64275 0.00003 -0.00001
|
|
2 0.00010 -2.64243 -0.00004
|
|
3 0.00003 0.00007 -2.83792
|
|
ion 108
|
|
1 -2.65614 0.00011 0.00022
|
|
2 0.00011 -2.65603 0.00011
|
|
3 -0.00005 0.00008 -2.76249
|
|
ion 109
|
|
1 -2.69781 0.00005 0.00012
|
|
2 0.00001 -2.69802 0.00004
|
|
3 -0.00002 -0.00012 -2.73622
|
|
ion 110
|
|
1 -2.69328 0.00001 -0.00002
|
|
2 -0.00003 -2.69300 -0.00005
|
|
3 -0.00007 0.00004 -2.73301
|
|
ion 111
|
|
1 -2.64284 -0.00001 0.00008
|
|
2 0.00006 -2.64241 -0.00008
|
|
3 -0.00002 -0.00013 -2.83791
|
|
ion 112
|
|
1 -2.65617 0.00015 -0.00011
|
|
2 -0.00004 -2.65595 -0.00018
|
|
3 -0.00005 0.00010 -2.76257
|
|
ion 113
|
|
1 -2.69786 -0.00003 0.00016
|
|
2 0.00011 -2.69790 -0.00005
|
|
3 -0.00010 -0.00007 -2.73614
|
|
ion 114
|
|
1 -2.69325 -0.00001 0.00008
|
|
2 -0.00007 -2.69312 -0.00021
|
|
3 0.00003 0.00008 -2.73285
|
|
ion 115
|
|
1 -2.64284 0.00008 0.00003
|
|
2 -0.00001 -2.64238 0.00006
|
|
3 0.00001 0.00003 -2.83786
|
|
ion 116
|
|
1 -2.65604 0.00004 -0.00006
|
|
2 0.00012 -2.65602 0.00003
|
|
3 -0.00007 0.00018 -2.76227
|
|
ion 117
|
|
1 -2.69792 0.00012 -0.00008
|
|
2 -0.00006 -2.69798 0.00007
|
|
3 -0.00001 -0.00009 -2.73636
|
|
ion 118
|
|
1 -2.69324 -0.00008 0.00003
|
|
2 0.00009 -2.69305 0.00016
|
|
3 0.00008 0.00014 -2.73306
|
|
ion 119
|
|
1 -2.64276 0.00001 0.00013
|
|
2 0.00018 -2.64243 -0.00008
|
|
3 -0.00008 -0.00003 -2.83790
|
|
ion 120
|
|
1 -2.65607 0.00006 0.00007
|
|
2 0.00011 -2.65588 0.00018
|
|
3 0.00000 -0.00001 -2.76257
|
|
ion 121
|
|
1 -2.69792 -0.00000 0.00009
|
|
2 0.00006 -2.69804 0.00016
|
|
3 0.00003 0.00004 -2.73609
|
|
ion 122
|
|
1 -2.69323 0.00004 -0.00016
|
|
2 -0.00013 -2.69294 -0.00001
|
|
3 0.00004 -0.00000 -2.73303
|
|
ion 123
|
|
1 -2.64273 0.00006 0.00005
|
|
2 -0.00004 -2.64245 0.00006
|
|
3 0.00010 -0.00007 -2.83792
|
|
ion 124
|
|
1 -2.65612 0.00003 0.00001
|
|
2 0.00001 -2.65600 -0.00014
|
|
3 0.00007 0.00001 -2.76253
|
|
ion 125
|
|
1 -2.69791 -0.00008 0.00004
|
|
2 -0.00001 -2.69789 0.00013
|
|
3 0.00007 0.00002 -2.73629
|
|
ion 126
|
|
1 -2.69322 0.00003 -0.00003
|
|
2 0.00009 -2.69304 0.00007
|
|
3 0.00001 0.00006 -2.73308
|
|
ion 127
|
|
1 -2.64271 0.00010 -0.00005
|
|
2 0.00011 -2.64233 -0.00013
|
|
3 -0.00003 0.00003 -2.83811
|
|
ion 128
|
|
1 -2.65610 -0.00005 0.00013
|
|
2 0.00015 -2.65599 0.00018
|
|
3 -0.00009 0.00004 -2.76260
|
|
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--------------------------------------------------------------------------------------------------------
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LOOP+: cpu time 8149.8935: real time 8160.8691
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4ORBIT: cpu time 0.0000: real time 0.0000
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total amount of memory used by VASP MPI-rank0 2261005. kBytes
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=======================================================================
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base : 30000. kBytes
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nonl-proj : 93308. kBytes
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fftplans : 113644. kBytes
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grid : 202836. kBytes
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one-center: 393. kBytes
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wavefun : 1820824. kBytes
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General timing and accounting informations for this job:
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========================================================
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Total CPU time used (sec): 8171.600
|
|
User time (sec): 8078.791
|
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System time (sec): 92.808
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Elapsed time (sec): 8185.095
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Maximum memory used (kb): 11816288.
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Average memory used (kb): N/A
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Minor page faults: 24438965
|
|
Major page faults: 0
|
|
Voluntary context switches: 153442
|