10564 lines
430 KiBLFS
Plaintext
10564 lines
430 KiBLFS
Plaintext
vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
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executed on LinuxNV date 2024.11.22 22:12:36
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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 0.127 0.083 0.250- 83 1.89 71 1.89 67 1.89 65 1.90 20 3.08 5 3.09 21 3.09 13 3.09
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17 3.09 49 3.09 29 3.09 19 3.09 8 3.09 7 3.09 3 3.10 4 3.11
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2 0.123 0.417 0.750- 76 1.89 72 1.89 92 1.89 66 1.90 11 3.08 22 3.09 30 3.09 6 3.09
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14 3.09 18 3.09 50 3.09 12 3.09 7 3.09 8 3.09 28 3.10 27 3.11
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3 0.001 0.000 1.000- 74 1.89 70 1.89 122 1.89 67 1.90 10 3.08 55 3.09 63 3.09 7 3.09
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15 3.09 51 3.09 19 3.09 49 3.09 6 3.09 13 3.09 1 3.10 58 3.11
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4 0.999 0.000 0.500- 113 1.89 77 1.89 65 1.89 68 1.90 49 3.08 8 3.09 56 3.09 16 3.09
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64 3.09 20 3.09 52 3.09 10 3.09 13 3.09 6 3.09 58 3.10 1 3.11
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5 0.002 0.333 0.250- 71 1.89 75 1.89 119 1.89 69 1.90 8 3.08 1 3.09 49 3.09 9 3.09
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57 3.09 21 3.09 53 3.09 7 3.09 12 3.09 11 3.09 55 3.10 56 3.11
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6 0.998 0.167 0.750- 120 1.89 68 1.89 72 1.89 70 1.90 55 3.08 50 3.09 58 3.09 10 3.09
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2 3.09 54 3.09 22 3.09 56 3.09 3 3.09 4 3.09 8 3.10 7 3.11
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7 0.126 0.250 1.000- 86 1.89 66 1.89 70 1.89 71 1.90 22 3.08 19 3.09 27 3.09 11 3.09
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3 3.09 23 3.09 55 3.09 5 3.09 2 3.09 1 3.09 21 3.10 6 3.11
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8 0.124 0.250 0.500- 69 1.89 65 1.89 85 1.89 72 1.90 5 3.08 4 3.09 20 3.09 12 3.09
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28 3.09 24 3.09 56 3.09 22 3.09 1 3.09 2 3.09 6 3.10 21 3.11
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9 0.127 0.583 0.250- 91 1.89 79 1.89 75 1.89 73 1.90 28 3.08 13 3.09 5 3.09 21 3.09
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29 3.09 25 3.09 57 3.09 27 3.09 16 3.09 15 3.09 11 3.10 12 3.11
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10 0.123 0.917 0.750- 68 1.89 80 1.89 84 1.89 74 1.90 3 3.08 22 3.09 30 3.09 6 3.09
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14 3.09 26 3.09 58 3.09 4 3.09 15 3.09 16 3.09 20 3.10 19 3.11
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11 0.001 0.500 1.000- 66 1.89 78 1.89 114 1.89 75 1.90 2 3.08 55 3.09 63 3.09 7 3.09
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15 3.09 59 3.09 27 3.09 57 3.09 14 3.09 5 3.09 9 3.10 50 3.11
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12 0.999 0.500 0.500- 121 1.89 69 1.89 73 1.89 76 1.90 57 3.08 16 3.09 8 3.09 56 3.09
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64 3.09 28 3.09 60 3.09 2 3.09 5 3.09 14 3.09 50 3.10 9 3.11
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13 0.002 0.833 0.250- 79 1.89 67 1.89 127 1.89 77 1.90 16 3.08 9 3.09 57 3.09 29 3.09
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1 3.09 49 3.09 61 3.09 15 3.09 4 3.09 3 3.09 63 3.10 64 3.11
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14 0.998 0.667 0.750- 128 1.89 76 1.89 80 1.89 78 1.90 63 3.08 58 3.09 50 3.09 10 3.09
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2 3.09 62 3.09 30 3.09 64 3.09 11 3.09 12 3.09 16 3.10 15 3.11
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15 0.126 0.750 1.000- 94 1.89 74 1.89 78 1.89 79 1.90 30 3.08 27 3.09 19 3.09 11 3.09
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3 3.09 31 3.09 63 3.09 13 3.09 10 3.09 9 3.09 29 3.10 14 3.11
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16 0.124 0.750 0.500- 77 1.89 73 1.89 93 1.89 80 1.90 13 3.08 12 3.09 28 3.09 4 3.09
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20 3.09 32 3.09 64 3.09 30 3.09 9 3.09 10 3.09 14 3.10 29 3.11
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17 0.377 0.083 0.250- 99 1.89 87 1.89 83 1.89 81 1.90 36 3.08 21 3.09 37 3.09 1 3.09
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33 3.09 29 3.09 45 3.09 35 3.09 24 3.09 23 3.09 19 3.10 20 3.11
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18 0.373 0.417 0.750- 92 1.89 88 1.89 108 1.89 82 1.90 27 3.08 22 3.09 30 3.09 38 3.09
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46 3.09 2 3.09 34 3.09 28 3.09 23 3.09 24 3.09 44 3.10 43 3.11
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19 0.251 0.000 1.000- 90 1.89 86 1.89 74 1.89 83 1.90 26 3.08 15 3.09 23 3.09 7 3.09
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31 3.09 35 3.09 3 3.09 1 3.09 22 3.09 29 3.09 17 3.10 10 3.11
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20 0.249 0.000 0.500- 65 1.89 93 1.89 81 1.89 84 1.90 1 3.08 8 3.09 24 3.09 16 3.09
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32 3.09 4 3.09 36 3.09 26 3.09 29 3.09 22 3.09 10 3.10 17 3.11
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21 0.252 0.333 0.250- 87 1.89 91 1.89 71 1.89 85 1.90 24 3.08 17 3.09 1 3.09 9 3.09
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25 3.09 5 3.09 37 3.09 23 3.09 28 3.09 27 3.09 7 3.10 8 3.11
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22 0.248 0.167 0.750- 72 1.89 84 1.89 88 1.89 86 1.90 7 3.08 2 3.09 10 3.09 18 3.09
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26 3.09 38 3.09 6 3.09 8 3.09 19 3.09 20 3.09 24 3.10 23 3.11
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23 0.376 0.250 1.000- 102 1.89 82 1.89 86 1.89 87 1.90 38 3.08 27 3.09 35 3.09 19 3.09
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43 3.09 39 3.09 7 3.09 21 3.09 18 3.09 17 3.09 37 3.10 22 3.11
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24 0.374 0.250 0.500- 85 1.89 81 1.89 101 1.89 88 1.90 21 3.08 20 3.09 36 3.09 28 3.09
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44 3.09 40 3.09 8 3.09 38 3.09 17 3.09 18 3.09 22 3.10 37 3.11
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25 0.377 0.583 0.250- 107 1.89 95 1.89 91 1.89 89 1.90 44 3.08 29 3.09 37 3.09 21 3.09
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45 3.09 9 3.09 41 3.09 43 3.09 32 3.09 31 3.09 27 3.10 28 3.11
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26 0.373 0.917 0.750- 84 1.89 96 1.89 100 1.89 90 1.90 19 3.08 22 3.09 30 3.09 38 3.09
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46 3.09 42 3.09 10 3.09 20 3.09 31 3.09 32 3.09 36 3.10 35 3.11
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27 0.251 0.500 1.000- 82 1.89 94 1.89 66 1.89 91 1.90 18 3.08 15 3.09 7 3.09 23 3.09
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31 3.09 43 3.09 11 3.09 9 3.09 30 3.09 21 3.09 25 3.10 2 3.11
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28 0.249 0.500 0.500- 73 1.89 85 1.89 89 1.89 92 1.90 9 3.08 8 3.09 16 3.09 24 3.09
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32 3.09 12 3.09 44 3.09 18 3.09 21 3.09 30 3.09 2 3.10 25 3.11
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29 0.252 0.833 0.250- 95 1.89 83 1.89 79 1.89 93 1.90 32 3.08 25 3.09 9 3.09 13 3.09
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45 3.09 17 3.09 1 3.09 31 3.09 20 3.09 19 3.09 15 3.10 16 3.11
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30 0.248 0.667 0.750- 80 1.89 92 1.89 96 1.89 94 1.90 15 3.08 10 3.09 2 3.09 18 3.09
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26 3.09 46 3.09 14 3.09 16 3.09 27 3.09 28 3.09 32 3.10 31 3.11
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31 0.376 0.750 1.000- 110 1.89 90 1.89 94 1.89 95 1.90 46 3.08 27 3.09 35 3.09 43 3.09
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19 3.09 15 3.09 47 3.09 29 3.09 26 3.09 25 3.09 45 3.10 30 3.11
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32 0.374 0.750 0.500- 93 1.89 89 1.89 109 1.89 96 1.90 29 3.08 28 3.09 44 3.09 36 3.09
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20 3.09 16 3.09 48 3.09 46 3.09 25 3.09 26 3.09 30 3.10 45 3.11
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33 0.627 0.083 0.250- 115 1.89 103 1.89 99 1.89 97 1.90 52 3.08 37 3.09 53 3.09 17 3.09
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49 3.09 45 3.09 61 3.09 51 3.09 40 3.09 39 3.09 35 3.10 36 3.11
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34 0.623 0.417 0.750- 108 1.89 104 1.89 124 1.89 98 1.90 43 3.08 38 3.09 46 3.09 54 3.09
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62 3.09 18 3.09 50 3.09 44 3.09 39 3.09 40 3.09 60 3.10 59 3.11
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35 0.501 0.000 1.000- 106 1.89 102 1.89 90 1.89 99 1.90 42 3.08 31 3.09 39 3.09 23 3.09
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47 3.09 19 3.09 51 3.09 17 3.09 38 3.09 45 3.09 33 3.10 26 3.11
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36 0.499 0.000 0.500- 81 1.89 109 1.89 97 1.89 100 1.90 17 3.08 24 3.09 40 3.09 32 3.09
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48 3.09 20 3.09 52 3.09 42 3.09 45 3.09 38 3.09 26 3.10 33 3.11
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37 0.502 0.333 0.250- 103 1.89 107 1.89 87 1.89 101 1.90 40 3.08 33 3.09 17 3.09 25 3.09
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41 3.09 21 3.09 53 3.09 39 3.09 44 3.09 43 3.09 23 3.10 24 3.11
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38 0.498 0.167 0.750- 88 1.89 100 1.89 104 1.89 102 1.90 23 3.08 18 3.09 26 3.09 34 3.09
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42 3.09 22 3.09 54 3.09 24 3.09 35 3.09 36 3.09 40 3.10 39 3.11
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39 0.626 0.250 1.000- 118 1.89 98 1.89 102 1.89 103 1.90 54 3.08 43 3.09 51 3.09 35 3.09
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59 3.09 55 3.09 23 3.09 37 3.09 34 3.09 33 3.09 53 3.10 38 3.11
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40 0.624 0.250 0.500- 101 1.89 97 1.89 117 1.89 104 1.90 37 3.08 36 3.09 52 3.09 44 3.09
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60 3.09 56 3.09 24 3.09 54 3.09 33 3.09 34 3.09 38 3.10 53 3.11
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41 0.627 0.583 0.250- 123 1.89 111 1.89 107 1.89 105 1.90 60 3.08 45 3.09 53 3.09 37 3.09
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61 3.09 25 3.09 57 3.09 59 3.09 48 3.09 47 3.09 43 3.10 44 3.11
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42 0.623 0.917 0.750- 100 1.89 112 1.89 116 1.89 106 1.90 35 3.08 38 3.09 46 3.09 54 3.09
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62 3.09 58 3.09 26 3.09 36 3.09 47 3.09 48 3.09 52 3.10 51 3.11
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43 0.501 0.500 1.000- 98 1.89 110 1.89 82 1.89 107 1.90 34 3.08 31 3.09 23 3.09 39 3.09
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47 3.09 27 3.09 59 3.09 25 3.09 46 3.09 37 3.09 41 3.10 18 3.11
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44 0.499 0.500 0.500- 89 1.89 101 1.89 105 1.89 108 1.90 25 3.08 24 3.09 32 3.09 40 3.09
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48 3.09 28 3.09 60 3.09 34 3.09 37 3.09 46 3.09 18 3.10 41 3.11
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45 0.502 0.833 0.250- 111 1.89 99 1.89 95 1.89 109 1.90 48 3.08 41 3.09 25 3.09 29 3.09
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61 3.09 33 3.09 17 3.09 47 3.09 36 3.09 35 3.09 31 3.10 32 3.11
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46 0.498 0.667 0.750- 96 1.89 108 1.89 112 1.89 110 1.90 31 3.08 26 3.09 18 3.09 34 3.09
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42 3.09 30 3.09 62 3.09 32 3.09 43 3.09 44 3.09 48 3.10 47 3.11
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47 0.626 0.750 1.000- 126 1.89 106 1.89 110 1.89 111 1.90 62 3.08 43 3.09 51 3.09 59 3.09
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35 3.09 31 3.09 63 3.09 45 3.09 42 3.09 41 3.09 61 3.10 46 3.11
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48 0.624 0.750 0.500- 109 1.89 105 1.89 125 1.89 112 1.90 45 3.08 44 3.09 60 3.09 52 3.09
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36 3.09 32 3.09 64 3.09 62 3.09 41 3.09 42 3.09 46 3.10 61 3.11
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49 0.877 0.083 0.250- 67 1.89 119 1.89 115 1.89 113 1.90 4 3.08 53 3.09 5 3.09 33 3.09
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1 3.09 61 3.09 13 3.09 3 3.09 56 3.09 55 3.09 51 3.10 52 3.11
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50 0.873 0.417 0.750- 124 1.89 120 1.89 76 1.89 114 1.90 59 3.08 14 3.09 6 3.09 54 3.09
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62 3.09 34 3.09 2 3.09 60 3.09 55 3.09 56 3.09 12 3.10 11 3.11
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51 0.751 0.000 1.000- 122 1.89 118 1.89 106 1.89 115 1.90 58 3.08 47 3.09 55 3.09 39 3.09
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63 3.09 3 3.09 35 3.09 33 3.09 54 3.09 61 3.09 49 3.10 42 3.11
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52 0.749 0.000 0.500- 97 1.89 125 1.89 113 1.89 116 1.90 33 3.08 40 3.09 56 3.09 48 3.09
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64 3.09 36 3.09 4 3.09 58 3.09 61 3.09 54 3.09 42 3.10 49 3.11
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53 0.752 0.333 0.250- 119 1.89 123 1.89 103 1.89 117 1.90 56 3.08 49 3.09 33 3.09 41 3.09
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57 3.09 37 3.09 5 3.09 55 3.09 60 3.09 59 3.09 39 3.10 40 3.11
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54 0.748 0.167 0.750- 104 1.89 116 1.89 120 1.89 118 1.90 39 3.08 34 3.09 42 3.09 50 3.09
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58 3.09 6 3.09 38 3.09 40 3.09 51 3.09 52 3.09 56 3.10 55 3.11
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55 0.876 0.250 1.000- 70 1.89 114 1.89 118 1.89 119 1.90 6 3.08 3 3.09 11 3.09 51 3.09
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59 3.09 7 3.09 39 3.09 53 3.09 50 3.09 49 3.09 5 3.10 54 3.11
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56 0.874 0.250 0.500- 117 1.89 113 1.89 69 1.89 120 1.90 53 3.08 52 3.09 4 3.09 60 3.09
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12 3.09 40 3.09 8 3.09 6 3.09 49 3.09 50 3.09 54 3.10 5 3.11
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57 0.877 0.583 0.250- 75 1.89 127 1.89 123 1.89 121 1.90 12 3.08 53 3.09 61 3.09 5 3.09
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13 3.09 9 3.09 41 3.09 11 3.09 64 3.09 63 3.09 59 3.10 60 3.11
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58 0.873 0.917 0.750- 116 1.89 128 1.89 68 1.89 122 1.90 51 3.08 14 3.09 6 3.09 54 3.09
|
|
62 3.09 42 3.09 10 3.09 52 3.09 63 3.09 64 3.09 4 3.10 3 3.11
|
|
59 0.751 0.500 1.000- 114 1.89 126 1.89 98 1.89 123 1.90 50 3.08 47 3.09 39 3.09 55 3.09
|
|
63 3.09 11 3.09 43 3.09 41 3.09 62 3.09 53 3.09 57 3.10 34 3.11
|
|
60 0.749 0.500 0.500- 105 1.89 117 1.89 121 1.89 124 1.90 41 3.08 40 3.09 48 3.09 56 3.09
|
|
64 3.09 44 3.09 12 3.09 50 3.09 53 3.09 62 3.09 34 3.10 57 3.11
|
|
61 0.752 0.833 0.250- 127 1.89 115 1.89 111 1.89 125 1.90 64 3.08 57 3.09 41 3.09 45 3.09
|
|
33 3.09 49 3.09 13 3.09 63 3.09 52 3.09 51 3.09 47 3.10 48 3.11
|
|
62 0.748 0.667 0.750- 112 1.89 124 1.89 128 1.89 126 1.90 47 3.08 42 3.09 34 3.09 50 3.09
|
|
58 3.09 14 3.09 46 3.09 48 3.09 59 3.09 60 3.09 64 3.10 63 3.11
|
|
63 0.876 0.750 1.000- 78 1.89 122 1.89 126 1.89 127 1.90 14 3.08 11 3.09 3 3.09 51 3.09
|
|
59 3.09 15 3.09 47 3.09 61 3.09 58 3.09 57 3.09 13 3.10 62 3.11
|
|
64 0.874 0.750 0.500- 125 1.89 121 1.89 77 1.89 128 1.90 61 3.08 60 3.09 12 3.09 52 3.09
|
|
4 3.09 48 3.09 16 3.09 14 3.09 57 3.09 58 3.09 62 3.10 13 3.11
|
|
65 0.124 0.083 0.438- 20 1.89 8 1.89 4 1.89 1 1.90
|
|
66 0.126 0.417 0.938- 11 1.89 7 1.89 27 1.89 2 1.90
|
|
67 0.002 0.000 0.187- 49 1.89 13 1.89 1 1.89 3 1.90
|
|
68 0.998 0.000 0.687- 10 1.89 6 1.89 58 1.89 4 1.90
|
|
69 0.999 0.333 0.438- 8 1.89 12 1.89 56 1.89 5 1.90
|
|
70 0.001 0.167 0.938- 55 1.89 3 1.89 7 1.89 6 1.90
|
|
71 0.127 0.250 0.187- 5 1.89 1 1.89 21 1.89 7 1.90
|
|
72 0.123 0.250 0.687- 22 1.89 2 1.89 6 1.89 8 1.90
|
|
73 0.124 0.583 0.438- 28 1.89 16 1.89 12 1.89 9 1.90
|
|
74 0.126 0.917 0.938- 3 1.89 15 1.89 19 1.89 10 1.90
|
|
75 0.002 0.500 0.187- 57 1.89 5 1.89 9 1.89 11 1.90
|
|
76 0.998 0.500 0.687- 2 1.89 14 1.89 50 1.89 12 1.90
|
|
77 0.999 0.833 0.438- 16 1.89 4 1.89 64 1.89 13 1.90
|
|
78 0.001 0.667 0.938- 63 1.89 11 1.89 15 1.89 14 1.90
|
|
79 0.127 0.750 0.187- 13 1.89 9 1.89 29 1.89 15 1.90
|
|
80 0.123 0.750 0.687- 30 1.89 10 1.89 14 1.89 16 1.90
|
|
81 0.374 0.083 0.438- 36 1.89 24 1.89 20 1.89 17 1.90
|
|
82 0.376 0.417 0.938- 27 1.89 23 1.89 43 1.89 18 1.90
|
|
83 0.252 0.000 0.187- 1 1.89 29 1.89 17 1.89 19 1.90
|
|
84 0.248 0.000 0.687- 26 1.89 22 1.89 10 1.89 20 1.90
|
|
85 0.249 0.333 0.438- 24 1.89 28 1.89 8 1.89 21 1.90
|
|
86 0.251 0.167 0.938- 7 1.89 19 1.89 23 1.89 22 1.90
|
|
87 0.377 0.250 0.187- 21 1.89 17 1.89 37 1.89 23 1.90
|
|
88 0.373 0.250 0.687- 38 1.89 18 1.89 22 1.89 24 1.90
|
|
89 0.374 0.583 0.438- 44 1.89 32 1.89 28 1.89 25 1.90
|
|
90 0.376 0.917 0.938- 19 1.89 31 1.89 35 1.89 26 1.90
|
|
91 0.252 0.500 0.187- 9 1.89 21 1.89 25 1.89 27 1.90
|
|
92 0.248 0.500 0.687- 18 1.89 30 1.89 2 1.89 28 1.90
|
|
93 0.249 0.833 0.438- 32 1.89 20 1.89 16 1.89 29 1.90
|
|
94 0.251 0.667 0.938- 15 1.89 27 1.89 31 1.89 30 1.90
|
|
95 0.377 0.750 0.187- 29 1.89 25 1.89 45 1.89 31 1.90
|
|
96 0.373 0.750 0.687- 46 1.89 26 1.89 30 1.89 32 1.90
|
|
97 0.624 0.083 0.438- 52 1.89 40 1.89 36 1.89 33 1.90
|
|
98 0.626 0.417 0.938- 43 1.89 39 1.89 59 1.89 34 1.90
|
|
99 0.502 0.000 0.187- 17 1.89 45 1.89 33 1.89 35 1.90
|
|
100 0.498 0.000 0.687- 42 1.89 38 1.89 26 1.89 36 1.90
|
|
101 0.499 0.333 0.438- 40 1.89 44 1.89 24 1.89 37 1.90
|
|
102 0.501 0.167 0.938- 23 1.89 35 1.89 39 1.89 38 1.90
|
|
103 0.627 0.250 0.187- 37 1.89 33 1.89 53 1.89 39 1.90
|
|
104 0.623 0.250 0.687- 54 1.89 34 1.89 38 1.89 40 1.90
|
|
105 0.624 0.583 0.438- 60 1.89 48 1.89 44 1.89 41 1.90
|
|
106 0.626 0.917 0.938- 35 1.89 47 1.89 51 1.89 42 1.90
|
|
107 0.502 0.500 0.187- 25 1.89 37 1.89 41 1.89 43 1.90
|
|
108 0.498 0.500 0.687- 34 1.89 46 1.89 18 1.89 44 1.90
|
|
109 0.499 0.833 0.438- 48 1.89 36 1.89 32 1.89 45 1.90
|
|
110 0.501 0.667 0.938- 31 1.89 43 1.89 47 1.89 46 1.90
|
|
111 0.627 0.750 0.187- 45 1.89 41 1.89 61 1.89 47 1.90
|
|
112 0.623 0.750 0.687- 62 1.89 42 1.89 46 1.89 48 1.90
|
|
113 0.874 0.083 0.438- 4 1.89 56 1.89 52 1.89 49 1.90
|
|
114 0.876 0.417 0.938- 59 1.89 55 1.89 11 1.89 50 1.90
|
|
115 0.752 0.000 0.187- 33 1.89 61 1.89 49 1.89 51 1.90
|
|
116 0.748 0.000 0.687- 58 1.89 54 1.89 42 1.89 52 1.90
|
|
117 0.749 0.333 0.438- 56 1.89 60 1.89 40 1.89 53 1.90
|
|
118 0.751 0.167 0.938- 39 1.89 51 1.89 55 1.89 54 1.90
|
|
119 0.877 0.250 0.187- 53 1.89 49 1.89 5 1.89 55 1.90
|
|
120 0.873 0.250 0.687- 6 1.89 50 1.89 54 1.89 56 1.90
|
|
121 0.874 0.583 0.438- 12 1.89 64 1.89 60 1.89 57 1.90
|
|
122 0.876 0.917 0.938- 51 1.89 63 1.89 3 1.89 58 1.90
|
|
123 0.752 0.500 0.187- 41 1.89 53 1.89 57 1.89 59 1.90
|
|
124 0.748 0.500 0.687- 50 1.89 62 1.89 34 1.89 60 1.90
|
|
125 0.749 0.833 0.438- 64 1.89 52 1.89 48 1.89 61 1.90
|
|
126 0.751 0.667 0.938- 47 1.89 59 1.89 63 1.89 62 1.90
|
|
127 0.877 0.750 0.187- 61 1.89 57 1.89 13 1.89 63 1.90
|
|
128 0.873 0.750 0.687- 14 1.89 58 1.89 62 1.89 64 1.90
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.126619000 0.083333500 0.249905000
|
|
0.123381000 0.416667000 0.749905000
|
|
0.000744938 0.000000000 0.999848000
|
|
0.999255062 0.000000130 0.499848000
|
|
0.001619150 0.333333000 0.249905000
|
|
0.998380850 0.166667000 0.749905000
|
|
0.125745000 0.250000000 0.999848000
|
|
0.124255000 0.250000000 0.499848000
|
|
0.126619000 0.583333000 0.249905000
|
|
0.123381000 0.916667000 0.749905000
|
|
0.000744938 0.500000000 0.999848000
|
|
0.999255062 0.500000000 0.499848000
|
|
0.001619150 0.833333000 0.249905000
|
|
0.998380850 0.666667000 0.749905000
|
|
0.125745000 0.750000000 0.999848000
|
|
0.124255000 0.750000000 0.499848000
|
|
0.376619000 0.083333500 0.249905000
|
|
0.373381000 0.416667000 0.749905000
|
|
0.250745000 0.000000000 0.999848000
|
|
0.249255000 0.000000130 0.499848000
|
|
0.251619000 0.333333000 0.249905000
|
|
0.248381000 0.166667000 0.749905000
|
|
0.375745000 0.250000000 0.999848000
|
|
0.374255000 0.250000000 0.499848000
|
|
0.376619000 0.583333000 0.249905000
|
|
0.373381000 0.916667000 0.749905000
|
|
0.250745000 0.500000000 0.999848000
|
|
0.249255000 0.500000000 0.499848000
|
|
0.251619000 0.833333000 0.249905000
|
|
0.248381000 0.666667000 0.749905000
|
|
0.375745000 0.750000000 0.999848000
|
|
0.374255000 0.750000000 0.499848000
|
|
0.626619000 0.083333500 0.249905000
|
|
0.623381000 0.416667000 0.749905000
|
|
0.500745000 0.000000000 0.999848000
|
|
0.499255000 0.000000130 0.499848000
|
|
0.501619000 0.333333000 0.249905000
|
|
0.498381000 0.166667000 0.749905000
|
|
0.625745000 0.250000000 0.999848000
|
|
0.624255000 0.250000000 0.499848000
|
|
0.626619000 0.583333000 0.249905000
|
|
0.623381000 0.916667000 0.749905000
|
|
0.500745000 0.500000000 0.999848000
|
|
0.499255000 0.500000000 0.499848000
|
|
0.501619000 0.833333000 0.249905000
|
|
0.498381000 0.666667000 0.749905000
|
|
0.625745000 0.750000000 0.999848000
|
|
0.624255000 0.750000000 0.499848000
|
|
0.876619000 0.083333500 0.249905000
|
|
0.873381000 0.416667000 0.749905000
|
|
0.750745000 0.000000000 0.999848000
|
|
0.749255000 0.000000130 0.499848000
|
|
0.751619000 0.333333000 0.249905000
|
|
0.748381000 0.166667000 0.749905000
|
|
0.875745000 0.250000000 0.999848000
|
|
0.874255000 0.250000000 0.499848000
|
|
0.876619000 0.583333000 0.249905000
|
|
0.873381000 0.916667000 0.749905000
|
|
0.750745000 0.500000000 0.999848000
|
|
0.749255000 0.500000000 0.499848000
|
|
0.751619000 0.833333000 0.249905000
|
|
0.748381000 0.666667000 0.749905000
|
|
0.875745000 0.750000000 0.999848000
|
|
0.874255000 0.750000000 0.499848000
|
|
0.124485000 0.083333500 0.437941000
|
|
0.125515000 0.416667000 0.937941000
|
|
0.001608720 0.000000000 0.187296000
|
|
0.998391280 0.000000006 0.687296000
|
|
0.999485167 0.333333000 0.437941000
|
|
0.000514833 0.166667000 0.937941000
|
|
0.126609000 0.250000000 0.187296000
|
|
0.123391000 0.250000000 0.687296000
|
|
0.124485000 0.583333000 0.437941000
|
|
0.125515000 0.916667000 0.937941000
|
|
0.001608720 0.500000000 0.187296000
|
|
0.998391280 0.500000000 0.687296000
|
|
0.999485167 0.833333000 0.437941000
|
|
0.000514833 0.666667000 0.937941000
|
|
0.126609000 0.750000000 0.187296000
|
|
0.123391000 0.750000000 0.687296000
|
|
0.374485000 0.083333500 0.437941000
|
|
0.375515000 0.416667000 0.937941000
|
|
0.251609000 0.000000000 0.187296000
|
|
0.248391000 0.000000006 0.687296000
|
|
0.249485000 0.333333000 0.437941000
|
|
0.250515000 0.166667000 0.937941000
|
|
0.376609000 0.250000000 0.187296000
|
|
0.373391000 0.250000000 0.687296000
|
|
0.374485000 0.583333000 0.437941000
|
|
0.375515000 0.916667000 0.937941000
|
|
0.251609000 0.500000000 0.187296000
|
|
0.248391000 0.500000000 0.687296000
|
|
0.249485000 0.833333000 0.437941000
|
|
0.250515000 0.666667000 0.937941000
|
|
0.376609000 0.750000000 0.187296000
|
|
0.373391000 0.750000000 0.687296000
|
|
0.624485000 0.083333500 0.437941000
|
|
0.625515000 0.416667000 0.937941000
|
|
0.501609000 0.000000000 0.187296000
|
|
0.498391000 0.000000006 0.687296000
|
|
0.499485000 0.333333000 0.437941000
|
|
0.500515000 0.166667000 0.937941000
|
|
0.626609000 0.250000000 0.187296000
|
|
0.623391000 0.250000000 0.687296000
|
|
0.624485000 0.583333000 0.437941000
|
|
0.625515000 0.916667000 0.937941000
|
|
0.501609000 0.500000000 0.187296000
|
|
0.498391000 0.500000000 0.687296000
|
|
0.499485000 0.833333000 0.437941000
|
|
0.500515000 0.666667000 0.937941000
|
|
0.626609000 0.750000000 0.187296000
|
|
0.623391000 0.750000000 0.687296000
|
|
0.874485000 0.083333500 0.437941000
|
|
0.875515000 0.416667000 0.937941000
|
|
0.751609000 0.000000000 0.187296000
|
|
0.748391000 0.000000006 0.687296000
|
|
0.749485000 0.333333000 0.437941000
|
|
0.750515000 0.166667000 0.937941000
|
|
0.876609000 0.250000000 0.187296000
|
|
0.873391000 0.250000000 0.687296000
|
|
0.874485000 0.583333000 0.437941000
|
|
0.875515000 0.916667000 0.937941000
|
|
0.751609000 0.500000000 0.187296000
|
|
0.748391000 0.500000000 0.687296000
|
|
0.749485000 0.833333000 0.437941000
|
|
0.750515000 0.666667000 0.937941000
|
|
0.876609000 0.750000000 0.187296000
|
|
0.873391000 0.750000000 0.687296000
|
|
|
|
ion indices of the primitive-cell ions
|
|
primitive index ion index
|
|
1 1
|
|
2 2
|
|
3 3
|
|
4 4
|
|
5 5
|
|
6 6
|
|
7 7
|
|
8 8
|
|
9 9
|
|
10 10
|
|
11 11
|
|
12 12
|
|
13 13
|
|
14 14
|
|
15 15
|
|
16 16
|
|
17 17
|
|
18 18
|
|
19 19
|
|
20 20
|
|
21 21
|
|
22 22
|
|
23 23
|
|
24 24
|
|
25 25
|
|
26 26
|
|
27 27
|
|
28 28
|
|
29 29
|
|
30 30
|
|
31 31
|
|
32 32
|
|
33 33
|
|
34 34
|
|
35 35
|
|
36 36
|
|
37 37
|
|
38 38
|
|
39 39
|
|
40 40
|
|
41 41
|
|
42 42
|
|
43 43
|
|
44 44
|
|
45 45
|
|
46 46
|
|
47 47
|
|
48 48
|
|
49 49
|
|
50 50
|
|
51 51
|
|
52 52
|
|
53 53
|
|
54 54
|
|
55 55
|
|
56 56
|
|
57 57
|
|
58 58
|
|
59 59
|
|
60 60
|
|
61 61
|
|
62 62
|
|
63 63
|
|
64 64
|
|
65 65
|
|
66 66
|
|
67 67
|
|
68 68
|
|
69 69
|
|
70 70
|
|
71 71
|
|
72 72
|
|
73 73
|
|
74 74
|
|
75 75
|
|
76 76
|
|
77 77
|
|
78 78
|
|
79 79
|
|
80 80
|
|
81 81
|
|
82 82
|
|
83 83
|
|
84 84
|
|
85 85
|
|
86 86
|
|
87 87
|
|
88 88
|
|
89 89
|
|
90 90
|
|
91 91
|
|
92 92
|
|
93 93
|
|
94 94
|
|
95 95
|
|
96 96
|
|
97 97
|
|
98 98
|
|
99 99
|
|
100 100
|
|
101 101
|
|
102 102
|
|
103 103
|
|
104 104
|
|
105 105
|
|
106 106
|
|
107 107
|
|
108 108
|
|
109 109
|
|
110 110
|
|
111 111
|
|
112 112
|
|
113 113
|
|
114 114
|
|
115 115
|
|
116 116
|
|
117 117
|
|
118 118
|
|
119 119
|
|
120 120
|
|
121 121
|
|
122 122
|
|
123 123
|
|
124 124
|
|
125 125
|
|
126 126
|
|
127 127
|
|
128 128
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
KPOINTS: some comment make VASP happy
|
|
|
|
Automatic generation of k-mesh.
|
|
Grid dimensions read from file:
|
|
generate k-points for: 3 3 3
|
|
|
|
Generating k-lattice:
|
|
|
|
Cartesian coordinates Fractional coordinates (reciprocal lattice)
|
|
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
|
|
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
|
|
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
|
|
|
|
Length of vectors
|
|
0.026985746 0.031160511 0.032971308
|
|
|
|
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
Subroutine IBZKPT returns following result:
|
|
===========================================
|
|
|
|
Found 14 irreducible k-points:
|
|
|
|
Following reciprocal coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.333333 0.000000 0.000000 2.000000
|
|
0.000000 0.333333 0.000000 2.000000
|
|
0.333333 0.333333 0.000000 2.000000
|
|
-0.333333 0.333333 0.000000 2.000000
|
|
0.000000 0.000000 0.333333 2.000000
|
|
0.333333 0.000000 0.333333 2.000000
|
|
-0.333333 0.000000 0.333333 2.000000
|
|
0.000000 0.333333 0.333333 2.000000
|
|
0.000000 -0.333333 0.333333 2.000000
|
|
0.333333 0.333333 0.333333 2.000000
|
|
-0.333333 -0.333333 0.333333 2.000000
|
|
-0.333333 0.333333 -0.333333 2.000000
|
|
0.333333 -0.333333 -0.333333 2.000000
|
|
|
|
Following cartesian coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.026986 0.000000 0.000000 2.000000
|
|
0.000000 0.031161 0.000000 2.000000
|
|
0.026986 0.031161 0.000000 2.000000
|
|
-0.026986 0.031161 0.000000 2.000000
|
|
0.000000 0.000000 0.032971 2.000000
|
|
0.026986 0.000000 0.032971 2.000000
|
|
-0.026986 0.000000 0.032971 2.000000
|
|
0.000000 0.031161 0.032971 2.000000
|
|
0.000000 -0.031161 0.032971 2.000000
|
|
0.026986 0.031161 0.032971 2.000000
|
|
-0.026986 -0.031161 0.032971 2.000000
|
|
-0.026986 0.031161 -0.032971 2.000000
|
|
0.026986 -0.031161 -0.032971 2.000000
|
|
|
|
|
|
Subroutine IBZKPT_HF returns following result:
|
|
==============================================
|
|
|
|
Found 27 k-points in 1st BZ
|
|
the following 27 k-points will be used (e.g. in the exchange kernel)
|
|
Following reciprocal coordinates: # in IRBZ
|
|
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
|
|
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
|
|
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
|
|
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
|
|
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
|
|
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
|
|
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
|
|
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
|
|
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
|
|
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
|
|
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
|
|
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
|
|
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
|
|
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
|
|
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
|
|
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
|
|
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
|
|
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
|
|
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
|
|
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
|
|
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
|
|
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
|
|
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
|
|
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
|
|
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
|
|
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
|
|
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Dimension of arrays:
|
|
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
|
|
number of dos NEDOS = 301 number of ions NIONS = 128
|
|
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
|
|
total plane-waves NPLWV = 411600
|
|
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
|
|
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
|
|
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
|
|
support grid NGXF= 168 NGYF= 140 NGZF= 140
|
|
ions per type = 64 64
|
|
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
|
|
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
|
|
|
|
SYSTEM = unknown system
|
|
POSCAR = some random comment to make VASP happy
|
|
|
|
Startparameter for this run:
|
|
NWRITE = 2 write-flag & timer
|
|
PREC = accura normal or accurate (medium, high low for compatibility)
|
|
ISTART = 1 job : 0-new 1-cont 2-samecut
|
|
ICHARG = 0 charge: 1-file 2-atom 10-const
|
|
ISPIN = 1 spin polarized calculation?
|
|
LNONCOLLINEAR = F non collinear calculations
|
|
LSORBIT = F spin-orbit coupling
|
|
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
|
LASPH = F aspherical Exc in radial PAW
|
|
Electronic Relaxation 1
|
|
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
|
|
ENINI = 400.0 initial cutoff
|
|
ENAUG = 644.9 eV augmentation charge cutoff
|
|
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
|
|
EDIFF = 0.1E-08 stopping-criterion for ELM
|
|
LREAL = F real-space projection
|
|
NLSPLINE = F spline interpolate recip. space projectors
|
|
LCOMPAT= F compatible to vasp.4.4
|
|
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
|
LMAXPAW = -100 max onsite density
|
|
LMAXMIX = 2 max onsite mixed and CHGCAR
|
|
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
|
ROPT = 0.00000 0.00000
|
|
Ionic relaxation
|
|
EDIFFG = 0.1E-07 stopping-criterion for IOM
|
|
NSW = 0 number of steps for IOM
|
|
NBLOCK = 1; KBLOCK = 1 inner block; outer block
|
|
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
|
|
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
|
|
ISIF = 3 stress and relaxation
|
|
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
|
|
ISYM = 0 0-nonsym 1-usesym 2-fastsym
|
|
LCORR = T Harris-Foulkes like correction to forces
|
|
|
|
POTIM = 0.5000 time-step for ionic-motion
|
|
TEIN = 0.0 initial temperature
|
|
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
|
SMASS = -3.00 Nose mass-parameter (am)
|
|
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
|
|
SCALEE = 1.0000 scale energy and forces
|
|
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
|
|
PSTRESS= 0.0 pullay stress
|
|
|
|
Mass of Ions in am
|
|
POMASS = 28.09 12.01
|
|
Ionic Valenz
|
|
ZVAL = 4.00 4.00
|
|
Atomic Wigner-Seitz radii
|
|
RWIGS = -1.00 -1.00
|
|
virtual crystal weights
|
|
VCA = 1.00 1.00
|
|
NELECT = 512.0000 total number of electrons
|
|
NUPDOWN= -1.0000 fix difference up-down
|
|
|
|
DOS related values:
|
|
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
|
EFERMI = 0.00; METHOD = LEGACY
|
|
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
|
|
|
|
Electronic relaxation 2 (details)
|
|
IALGO = 38 algorithm
|
|
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
LSUBROT= F optimize rotation matrix (better conditioning)
|
|
TURBO = 0 0=normal 1=particle mesh
|
|
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
|
NREBOOT = 0 no. of reboots
|
|
NMIN = 0 reboot dimension
|
|
EREF = 0.00 reference energy to select bands
|
|
IMIX = 4 mixing-type and parameters
|
|
AMIX = 0.40; BMIX = 1.00
|
|
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
|
AMIN = 0.10
|
|
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
|
|
|
|
Intra band minimization:
|
|
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
|
|
EBREAK = 0.78E-12 absolut break condition
|
|
DEPER = 0.30 relativ break condition
|
|
|
|
TIME = 0.40 timestep for ELM
|
|
|
|
volume/ion in A,a.u. = 10.44 70.43
|
|
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
|
|
Thomas-Fermi vector in A = 2.325285
|
|
|
|
Write flags
|
|
LWAVE = F write WAVECAR
|
|
LDOWNSAMPLE = F k-point downsampling of WAVECAR
|
|
LCHARG = F write CHGCAR
|
|
LVTOT = F write LOCPOT, total local potential
|
|
LVHAR = F write LOCPOT, Hartree potential only
|
|
LELF = F write electronic localiz. function (ELF)
|
|
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
|
|
|
|
|
|
Dipole corrections
|
|
LMONO = F monopole corrections only (constant potential shift)
|
|
LDIPOL = F correct potential (dipole corrections)
|
|
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
|
EPSILON= 1.0000000 bulk dielectric constant
|
|
|
|
Exchange correlation treatment:
|
|
GGA = -- GGA type
|
|
LEXCH = 8 internal setting for exchange type
|
|
LIBXC = F Libxc
|
|
VOSKOWN = 1 Vosko Wilk Nusair interpolation
|
|
LHFCALC = F Hartree Fock is set to
|
|
LHFONE = F Hartree Fock one center treatment
|
|
AEXX = 0.0000 exact exchange contribution
|
|
|
|
Linear response parameters
|
|
LEPSILON= T determine dielectric tensor
|
|
LRPA = F only Hartree local field effects (RPA)
|
|
LNABLA = F use nabla operator in PAW spheres
|
|
LVEL = F velocity operator in full k-point grid
|
|
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
|
OMEGAMAX= -1.0 maximum frequency
|
|
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
|
|
RTIME = -0.100 relaxation time in fs
|
|
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
|
|
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
|
|
|
|
Optional k-point grid parameters
|
|
LKPOINTS_OPT = F use optional k-point grid
|
|
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
|
|
|
|
Orbital magnetization related:
|
|
ORBITALMAG= F switch on orbital magnetization
|
|
LCHIMAG = F perturbation theory with respect to B field
|
|
DQ = 0.001000 dq finite difference perturbation B field
|
|
LLRAUG = F two centre corrections for induced B field
|
|
LBONE = F B-component reconstruction in AE one-centre
|
|
LVGVCALC = T calculate vGv susceptibility
|
|
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
|
|
|
|
Random number generation:
|
|
RANDOM_GENERATOR = DEFAULT
|
|
PCG_SEED = not used
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Static calculation
|
|
charge density and potential will be updated during run
|
|
non-spin polarized calculation
|
|
Variant of blocked Davidson
|
|
Davidson routine will perform the subspace rotation
|
|
perform sub-space diagonalisation
|
|
after iterative eigenvector-optimisation
|
|
modified Broyden-mixing scheme, WC = 100.0
|
|
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
|
Hartree-type preconditioning will be used
|
|
using additional bands 65
|
|
reciprocal scheme for non local part
|
|
use partial core corrections
|
|
calculate Harris-corrections to forces
|
|
(improved forces if not selfconsistent)
|
|
use gradient corrections
|
|
use of overlap-Matrix (Vanderbilt PP)
|
|
Gauss-broadening in eV SIGMA = 0.20
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
|
|
old parameters found on file WAVECAR:
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1325.19
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
|
|
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
|
|
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
|
|
|
|
length of vectors
|
|
|
|
|
|
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.02698575 0.00000000 0.00000000 0.074
|
|
0.00000000 0.03116051 0.00000000 0.074
|
|
0.02698575 0.03116051 0.00000000 0.074
|
|
-0.02698575 0.03116051 0.00000000 0.074
|
|
0.00000000 0.00000000 0.03297131 0.074
|
|
0.02698575 0.00000000 0.03297131 0.074
|
|
-0.02698575 0.00000000 0.03297131 0.074
|
|
0.00000000 0.03116051 0.03297131 0.074
|
|
0.00000000 -0.03116051 0.03297131 0.074
|
|
0.02698575 0.03116051 0.03297131 0.074
|
|
-0.02698575 -0.03116051 0.03297131 0.074
|
|
-0.02698575 0.03116051 -0.03297131 0.074
|
|
0.02698575 -0.03116051 -0.03297131 0.074
|
|
|
|
k-points in reciprocal lattice and weights: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.33333333 0.00000000 0.00000000 0.074
|
|
0.00000000 0.33333333 0.00000000 0.074
|
|
0.33333333 0.33333333 0.00000000 0.074
|
|
-0.33333333 0.33333333 0.00000000 0.074
|
|
0.00000000 0.00000000 0.33333333 0.074
|
|
0.33333333 0.00000000 0.33333333 0.074
|
|
-0.33333333 0.00000000 0.33333333 0.074
|
|
0.00000000 0.33333333 0.33333333 0.074
|
|
0.00000000 -0.33333333 0.33333333 0.074
|
|
0.33333333 0.33333333 0.33333333 0.074
|
|
-0.33333333 -0.33333333 0.33333333 0.074
|
|
-0.33333333 0.33333333 -0.33333333 0.074
|
|
0.33333333 -0.33333333 -0.33333333 0.074
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.12661900 0.08333350 0.24990500
|
|
0.12338100 0.41666700 0.74990500
|
|
0.00074494 0.00000000 0.99984800
|
|
0.99925506 0.00000013 0.49984800
|
|
0.00161915 0.33333300 0.24990500
|
|
0.99838085 0.16666700 0.74990500
|
|
0.12574500 0.25000000 0.99984800
|
|
0.12425500 0.25000000 0.49984800
|
|
0.12661900 0.58333300 0.24990500
|
|
0.12338100 0.91666700 0.74990500
|
|
0.00074494 0.50000000 0.99984800
|
|
0.99925506 0.50000000 0.49984800
|
|
0.00161915 0.83333300 0.24990500
|
|
0.99838085 0.66666700 0.74990500
|
|
0.12574500 0.75000000 0.99984800
|
|
0.12425500 0.75000000 0.49984800
|
|
0.37661900 0.08333350 0.24990500
|
|
0.37338100 0.41666700 0.74990500
|
|
0.25074500 0.00000000 0.99984800
|
|
0.24925500 0.00000013 0.49984800
|
|
0.25161900 0.33333300 0.24990500
|
|
0.24838100 0.16666700 0.74990500
|
|
0.37574500 0.25000000 0.99984800
|
|
0.37425500 0.25000000 0.49984800
|
|
0.37661900 0.58333300 0.24990500
|
|
0.37338100 0.91666700 0.74990500
|
|
0.25074500 0.50000000 0.99984800
|
|
0.24925500 0.50000000 0.49984800
|
|
0.25161900 0.83333300 0.24990500
|
|
0.24838100 0.66666700 0.74990500
|
|
0.37574500 0.75000000 0.99984800
|
|
0.37425500 0.75000000 0.49984800
|
|
0.62661900 0.08333350 0.24990500
|
|
0.62338100 0.41666700 0.74990500
|
|
0.50074500 0.00000000 0.99984800
|
|
0.49925500 0.00000013 0.49984800
|
|
0.50161900 0.33333300 0.24990500
|
|
0.49838100 0.16666700 0.74990500
|
|
0.62574500 0.25000000 0.99984800
|
|
0.62425500 0.25000000 0.49984800
|
|
0.62661900 0.58333300 0.24990500
|
|
0.62338100 0.91666700 0.74990500
|
|
0.50074500 0.50000000 0.99984800
|
|
0.49925500 0.50000000 0.49984800
|
|
0.50161900 0.83333300 0.24990500
|
|
0.49838100 0.66666700 0.74990500
|
|
0.62574500 0.75000000 0.99984800
|
|
0.62425500 0.75000000 0.49984800
|
|
0.87661900 0.08333350 0.24990500
|
|
0.87338100 0.41666700 0.74990500
|
|
0.75074500 0.00000000 0.99984800
|
|
0.74925500 0.00000013 0.49984800
|
|
0.75161900 0.33333300 0.24990500
|
|
0.74838100 0.16666700 0.74990500
|
|
0.87574500 0.25000000 0.99984800
|
|
0.87425500 0.25000000 0.49984800
|
|
0.87661900 0.58333300 0.24990500
|
|
0.87338100 0.91666700 0.74990500
|
|
0.75074500 0.50000000 0.99984800
|
|
0.74925500 0.50000000 0.49984800
|
|
0.75161900 0.83333300 0.24990500
|
|
0.74838100 0.66666700 0.74990500
|
|
0.87574500 0.75000000 0.99984800
|
|
0.87425500 0.75000000 0.49984800
|
|
0.12448500 0.08333350 0.43794100
|
|
0.12551500 0.41666700 0.93794100
|
|
0.00160872 0.00000000 0.18729600
|
|
0.99839128 0.00000001 0.68729600
|
|
0.99948517 0.33333300 0.43794100
|
|
0.00051483 0.16666700 0.93794100
|
|
0.12660900 0.25000000 0.18729600
|
|
0.12339100 0.25000000 0.68729600
|
|
0.12448500 0.58333300 0.43794100
|
|
0.12551500 0.91666700 0.93794100
|
|
0.00160872 0.50000000 0.18729600
|
|
0.99839128 0.50000000 0.68729600
|
|
0.99948517 0.83333300 0.43794100
|
|
0.00051483 0.66666700 0.93794100
|
|
0.12660900 0.75000000 0.18729600
|
|
0.12339100 0.75000000 0.68729600
|
|
0.37448500 0.08333350 0.43794100
|
|
0.37551500 0.41666700 0.93794100
|
|
0.25160900 0.00000000 0.18729600
|
|
0.24839100 0.00000001 0.68729600
|
|
0.24948500 0.33333300 0.43794100
|
|
0.25051500 0.16666700 0.93794100
|
|
0.37660900 0.25000000 0.18729600
|
|
0.37339100 0.25000000 0.68729600
|
|
0.37448500 0.58333300 0.43794100
|
|
0.37551500 0.91666700 0.93794100
|
|
0.25160900 0.50000000 0.18729600
|
|
0.24839100 0.50000000 0.68729600
|
|
0.24948500 0.83333300 0.43794100
|
|
0.25051500 0.66666700 0.93794100
|
|
0.37660900 0.75000000 0.18729600
|
|
0.37339100 0.75000000 0.68729600
|
|
0.62448500 0.08333350 0.43794100
|
|
0.62551500 0.41666700 0.93794100
|
|
0.50160900 0.00000000 0.18729600
|
|
0.49839100 0.00000001 0.68729600
|
|
0.49948500 0.33333300 0.43794100
|
|
0.50051500 0.16666700 0.93794100
|
|
0.62660900 0.25000000 0.18729600
|
|
0.62339100 0.25000000 0.68729600
|
|
0.62448500 0.58333300 0.43794100
|
|
0.62551500 0.91666700 0.93794100
|
|
0.50160900 0.50000000 0.18729600
|
|
0.49839100 0.50000000 0.68729600
|
|
0.49948500 0.83333300 0.43794100
|
|
0.50051500 0.66666700 0.93794100
|
|
0.62660900 0.75000000 0.18729600
|
|
0.62339100 0.75000000 0.68729600
|
|
0.87448500 0.08333350 0.43794100
|
|
0.87551500 0.41666700 0.93794100
|
|
0.75160900 0.00000000 0.18729600
|
|
0.74839100 0.00000001 0.68729600
|
|
0.74948500 0.33333300 0.43794100
|
|
0.75051500 0.16666700 0.93794100
|
|
0.87660900 0.25000000 0.18729600
|
|
0.87339100 0.25000000 0.68729600
|
|
0.87448500 0.58333300 0.43794100
|
|
0.87551500 0.91666700 0.93794100
|
|
0.75160900 0.50000000 0.18729600
|
|
0.74839100 0.50000000 0.68729600
|
|
0.74948500 0.83333300 0.43794100
|
|
0.75051500 0.66666700 0.93794100
|
|
0.87660900 0.75000000 0.18729600
|
|
0.87339100 0.75000000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.56402321 0.89144345 2.52648957
|
|
1.52402679 4.45721190 7.58138957
|
|
0.00920162 0.00000000 10.10826331
|
|
12.34299838 0.00000139 5.05336331
|
|
0.02000006 3.56576310 2.52648957
|
|
12.33219994 1.78288690 7.58138957
|
|
1.55322739 2.67432500 10.10826331
|
|
1.53482261 2.67432500 5.05336331
|
|
1.56402321 6.24008810 2.52648957
|
|
1.52402679 9.80586190 7.58138957
|
|
0.00920162 5.34865000 10.10826331
|
|
12.34299838 5.34865000 5.05336331
|
|
0.02000006 8.91441310 2.52648957
|
|
12.33219994 7.13153690 7.58138957
|
|
1.55322739 8.02297500 10.10826331
|
|
1.53482261 8.02297500 5.05336331
|
|
4.65207321 0.89144345 2.52648957
|
|
4.61207679 4.45721190 7.58138957
|
|
3.09725239 0.00000000 10.10826331
|
|
3.07884761 0.00000139 5.05336331
|
|
3.10804821 3.56576310 2.52648957
|
|
3.06805179 1.78288690 7.58138957
|
|
4.64127739 2.67432500 10.10826331
|
|
4.62287261 2.67432500 5.05336331
|
|
4.65207321 6.24008810 2.52648957
|
|
4.61207679 9.80586190 7.58138957
|
|
3.09725239 5.34865000 10.10826331
|
|
3.07884761 5.34865000 5.05336331
|
|
3.10804821 8.91441310 2.52648957
|
|
3.06805179 7.13153690 7.58138957
|
|
4.64127739 8.02297500 10.10826331
|
|
4.62287261 8.02297500 5.05336331
|
|
7.74012321 0.89144345 2.52648957
|
|
7.70012679 4.45721190 7.58138957
|
|
6.18530239 0.00000000 10.10826331
|
|
6.16689761 0.00000139 5.05336331
|
|
6.19609821 3.56576310 2.52648957
|
|
6.15610179 1.78288690 7.58138957
|
|
7.72932739 2.67432500 10.10826331
|
|
7.71092261 2.67432500 5.05336331
|
|
7.74012321 6.24008810 2.52648957
|
|
7.70012679 9.80586190 7.58138957
|
|
6.18530239 5.34865000 10.10826331
|
|
6.16689761 5.34865000 5.05336331
|
|
6.19609821 8.91441310 2.52648957
|
|
6.15610179 7.13153690 7.58138957
|
|
7.72932739 8.02297500 10.10826331
|
|
7.71092261 8.02297500 5.05336331
|
|
10.82817321 0.89144345 2.52648957
|
|
10.78817679 4.45721190 7.58138957
|
|
9.27335239 0.00000000 10.10826331
|
|
9.25494761 0.00000139 5.05336331
|
|
9.28414821 3.56576310 2.52648957
|
|
9.24415179 1.78288690 7.58138957
|
|
10.81737739 2.67432500 10.10826331
|
|
10.79897261 2.67432500 5.05336331
|
|
10.82817321 6.24008810 2.52648957
|
|
10.78817679 9.80586190 7.58138957
|
|
9.27335239 5.34865000 10.10826331
|
|
9.25494761 5.34865000 5.05336331
|
|
9.28414821 8.91441310 2.52648957
|
|
9.24415179 7.13153690 7.58138957
|
|
10.81737739 8.02297500 10.10826331
|
|
10.79897261 8.02297500 5.05336331
|
|
1.53766362 0.89144345 4.42749592
|
|
1.55038638 4.45721190 9.48239592
|
|
0.01987123 0.00000000 1.89352510
|
|
12.33232877 0.00000007 6.94842510
|
|
12.34584068 3.56576310 4.42749592
|
|
0.00635932 1.78288690 9.48239592
|
|
1.56389969 2.67432500 1.89352510
|
|
1.52415031 2.67432500 6.94842510
|
|
1.53766362 6.24008810 4.42749592
|
|
1.55038638 9.80586190 9.48239592
|
|
0.01987123 5.34865000 1.89352510
|
|
12.33232877 5.34865000 6.94842510
|
|
12.34584068 8.91441310 4.42749592
|
|
0.00635932 7.13153690 9.48239592
|
|
1.56389969 8.02297500 1.89352510
|
|
1.52415031 8.02297500 6.94842510
|
|
4.62571362 0.89144345 4.42749592
|
|
4.63843638 4.45721190 9.48239592
|
|
3.10792469 0.00000000 1.89352510
|
|
3.06817531 0.00000007 6.94842510
|
|
3.08168862 3.56576310 4.42749592
|
|
3.09441138 1.78288690 9.48239592
|
|
4.65194969 2.67432500 1.89352510
|
|
4.61220031 2.67432500 6.94842510
|
|
4.62571362 6.24008810 4.42749592
|
|
4.63843638 9.80586190 9.48239592
|
|
3.10792469 5.34865000 1.89352510
|
|
3.06817531 5.34865000 6.94842510
|
|
3.08168862 8.91441310 4.42749592
|
|
3.09441138 7.13153690 9.48239592
|
|
4.65194969 8.02297500 1.89352510
|
|
4.61220031 8.02297500 6.94842510
|
|
7.71376362 0.89144345 4.42749592
|
|
7.72648638 4.45721190 9.48239592
|
|
6.19597469 0.00000000 1.89352510
|
|
6.15622531 0.00000007 6.94842510
|
|
6.16973862 3.56576310 4.42749592
|
|
6.18246138 1.78288690 9.48239592
|
|
7.73999969 2.67432500 1.89352510
|
|
7.70025031 2.67432500 6.94842510
|
|
7.71376362 6.24008810 4.42749592
|
|
7.72648638 9.80586190 9.48239592
|
|
6.19597469 5.34865000 1.89352510
|
|
6.15622531 5.34865000 6.94842510
|
|
6.16973862 8.91441310 4.42749592
|
|
6.18246138 7.13153690 9.48239592
|
|
7.73999969 8.02297500 1.89352510
|
|
7.70025031 8.02297500 6.94842510
|
|
10.80181362 0.89144345 4.42749592
|
|
10.81453638 4.45721190 9.48239592
|
|
9.28402469 0.00000000 1.89352510
|
|
9.24427531 0.00000007 6.94842510
|
|
9.25778862 3.56576310 4.42749592
|
|
9.27051138 1.78288690 9.48239592
|
|
10.82804969 2.67432500 1.89352510
|
|
10.78830031 2.67432500 6.94842510
|
|
10.80181362 6.24008810 4.42749592
|
|
10.81453638 9.80586190 9.48239592
|
|
9.28402469 5.34865000 1.89352510
|
|
9.24427531 5.34865000 6.94842510
|
|
9.25778862 8.91441310 4.42749592
|
|
9.27051138 7.13153690 9.48239592
|
|
10.82804969 8.02297500 1.89352510
|
|
10.78830031 8.02297500 6.94842510
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
|
|
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
|
|
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
|
|
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
|
|
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
|
|
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
|
|
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
|
|
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
|
|
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
|
|
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
|
|
|
|
maximum and minimum number of plane-waves per node : 24299 24247
|
|
|
|
maximum number of plane-waves: 24299
|
|
maximum index in each direction:
|
|
IXMAX= 20 IYMAX= 17 IZMAX= 16
|
|
IXMIN= -20 IYMIN= -17 IZMIN= -16
|
|
|
|
|
|
serial 3D FFT for wavefunctions
|
|
parallel 3D FFT for charge:
|
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
|
|
|
|
total amount of memory used by VASP MPI-rank0 2261005. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93308. kBytes
|
|
fftplans : 113644. kBytes
|
|
grid : 202836. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 1820824. kBytes
|
|
|
|
INWAV: cpu time 0.9155: real time 1.6746
|
|
Broyden mixing: mesh for mixing (old mesh)
|
|
NGX = 41 NGY = 35 NGZ = 33
|
|
(NGX =168 NGY =140 NGZ =140)
|
|
gives a total of 47355 points
|
|
|
|
charge density for first step will be calculated from the start-wavefunctions
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Maximum index for augmentation-charges 10006 (set IRDMAX)
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
initial charge from wavefunction
|
|
First call to EWALD: gamma= 0.161
|
|
Maximum number of real-space cells 3x 3x 3
|
|
Maximum number of reciprocal cells 3x 3x 3
|
|
|
|
FEWALD: cpu time 0.0758: real time 0.0759
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0985: real time 0.0987
|
|
SETDIJ: cpu time 0.0802: real time 0.0802
|
|
EDDAV: cpu time 34.2558: real time 34.3223
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 1.5511: real time 1.5525
|
|
MIXING: cpu time 0.0531: real time 0.0531
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0440: real time 36.1121
|
|
|
|
eigenvalue-minimisations : 10501
|
|
total energy-change (2. order) :-0.9529891E+03 (-0.1155035E+03)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -8.0719079 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19691E+01 rms(broyden)= 0.19690E+01
|
|
rms(prec ) = 0.19948E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.62418287
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.04310088
|
|
PAW double counting = 84555.82185716 -83477.19267046
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1105.93372253
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -952.98913192 eV
|
|
|
|
energy without entropy = -952.98913192 energy(sigma->0) = -952.98913192
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0820: real time 0.0820
|
|
SETDIJ: cpu time 0.0805: real time 0.0807
|
|
EDDAV: cpu time 34.1097: real time 34.1699
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 1.4883: real time 1.4901
|
|
MIXING: cpu time 0.0371: real time 0.0371
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.8029: real time 35.8651
|
|
|
|
eigenvalue-minimisations : 10680
|
|
total energy-change (2. order) :-0.1133080E+02 (-0.1203254E+02)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8029824 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15587E+01 rms(broyden)= 0.15587E+01
|
|
rms(prec ) = 0.15709E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6691
|
|
1.6691
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2039.77937930
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.73234343
|
|
PAW double counting = 80006.49389534 -78927.71537432
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1076.91954373
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.31993027 eV
|
|
|
|
energy without entropy = -964.31993027 energy(sigma->0) = -964.31993027
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0818: real time 0.0823
|
|
SETDIJ: cpu time 0.0817: real time 0.0826
|
|
EDDAV: cpu time 33.6369: real time 33.6939
|
|
DOS: cpu time 0.0053: real time 0.0054
|
|
CHARGE: cpu time 1.5873: real time 1.5880
|
|
MIXING: cpu time 0.0769: real time 0.0770
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.4699: real time 35.5290
|
|
|
|
eigenvalue-minimisations : 10511
|
|
total energy-change (2. order) : 0.1146798E+00 (-0.2672502E+00)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8950288 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.58388E+00 rms(broyden)= 0.58388E+00
|
|
rms(prec ) = 0.58492E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7447
|
|
0.9723 2.5172
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2060.20837529
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.24776701
|
|
PAW double counting = 71005.24135604 -69926.83762743
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1096.32258835
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.20525048 eV
|
|
|
|
energy without entropy = -964.20525048 energy(sigma->0) = -964.20525048
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0926: real time 0.0928
|
|
SETDIJ: cpu time 0.0831: real time 0.0831
|
|
EDDAV: cpu time 34.8376: real time 34.8908
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.5157: real time 1.5161
|
|
MIXING: cpu time 0.0468: real time 0.0470
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5813: real time 36.6353
|
|
|
|
eigenvalue-minimisations : 10928
|
|
total energy-change (2. order) :-0.2670577E-01 (-0.2940982E-01)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.9167971 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75873E-01 rms(broyden)= 0.75869E-01
|
|
rms(prec ) = 0.88752E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6667
|
|
2.3889 0.9641 1.6470
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2062.32824986
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.40695337
|
|
PAW double counting = 65884.02375444 -64805.82374909
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1098.46029405
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.23195625 eV
|
|
|
|
energy without entropy = -964.23195625 energy(sigma->0) = -964.23195625
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0815: real time 0.0815
|
|
SETDIJ: cpu time 0.0795: real time 0.0797
|
|
EDDAV: cpu time 33.4078: real time 33.4631
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 1.4910: real time 1.4922
|
|
MIXING: cpu time 0.0431: real time 0.0432
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.1083: real time 35.1651
|
|
|
|
eigenvalue-minimisations : 10407
|
|
total energy-change (2. order) : 0.1353021E-01 (-0.9072308E-02)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8712615 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.30672E-01 rms(broyden)= 0.30664E-01
|
|
rms(prec ) = 0.32860E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5922
|
|
2.5840 0.9718 1.4064 1.4064
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2056.43746808
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.95992682
|
|
PAW double counting = 65984.84706468 -64906.61868597
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.00169566
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21842604 eV
|
|
|
|
energy without entropy = -964.21842604 energy(sigma->0) = -964.21842604
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0773: real time 0.0773
|
|
SETDIJ: cpu time 0.0786: real time 0.0787
|
|
EDDAV: cpu time 33.6527: real time 33.7080
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5233: real time 1.5240
|
|
MIXING: cpu time 0.0308: real time 0.0308
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.3680: real time 35.4241
|
|
|
|
eigenvalue-minimisations : 10343
|
|
total energy-change (2. order) : 0.1685804E-03 (-0.1085324E-02)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8827380 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.93744E-02 rms(broyden)= 0.93735E-02
|
|
rms(prec ) = 0.10165E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5008
|
|
2.5177 1.0296 1.2061 1.3754 1.3754
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.47282460
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.11317685
|
|
PAW double counting = 65791.96903137 -64713.74980227
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.89312034
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21825746 eV
|
|
|
|
energy without entropy = -964.21825746 energy(sigma->0) = -964.21825746
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0828: real time 0.0829
|
|
SETDIJ: cpu time 0.0791: real time 0.0792
|
|
EDDAV: cpu time 34.6158: real time 34.6616
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 1.5365: real time 1.5371
|
|
MIXING: cpu time 0.0535: real time 0.0535
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.3730: real time 36.4196
|
|
|
|
eigenvalue-minimisations : 10640
|
|
total energy-change (2. order) : 0.7210332E-04 (-0.5778668E-04)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8822489 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28434E-02 rms(broyden)= 0.28432E-02
|
|
rms(prec ) = 0.29993E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4778
|
|
2.5510 1.7744 1.2639 1.2639 0.8987 1.1151
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.18594312
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09295974
|
|
PAW double counting = 65848.54428260 -64770.31945092
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.62092549
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21818536 eV
|
|
|
|
energy without entropy = -964.21818536 energy(sigma->0) = -964.21818536
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0820: real time 0.0821
|
|
SETDIJ: cpu time 0.0813: real time 0.0814
|
|
EDDAV: cpu time 34.5232: real time 34.5739
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5245: real time 1.5258
|
|
MIXING: cpu time 0.0516: real time 0.0517
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.2680: real time 36.3203
|
|
|
|
eigenvalue-minimisations : 10576
|
|
total energy-change (2. order) :-0.6688334E-05 (-0.8060071E-05)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8819357 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13210E-02 rms(broyden)= 0.13209E-02
|
|
rms(prec ) = 0.14328E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4222
|
|
2.5464 1.6609 1.6609 0.9921 0.9921 1.0516 1.0516
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.14925209
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09066741
|
|
PAW double counting = 65846.21009282 -64767.98372278
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.58498174
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819205 eV
|
|
|
|
energy without entropy = -964.21819205 energy(sigma->0) = -964.21819205
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0821: real time 0.0822
|
|
SETDIJ: cpu time 0.0791: real time 0.0790
|
|
EDDAV: cpu time 35.7257: real time 35.7768
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.5509: real time 1.5517
|
|
MIXING: cpu time 0.0317: real time 0.0318
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.4749: real time 37.5268
|
|
|
|
eigenvalue-minimisations : 11080
|
|
total energy-change (2. order) : 0.1210637E-05 (-0.5960545E-06)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8818687 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69377E-03 rms(broyden)= 0.69375E-03
|
|
rms(prec ) = 0.72726E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4517
|
|
2.5576 1.8763 1.8763 1.1821 1.1821 0.9180 1.0108 1.0108
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.14471936
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09058556
|
|
PAW double counting = 65851.62497213 -64773.39799921
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.57992919
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819084 eV
|
|
|
|
energy without entropy = -964.21819084 energy(sigma->0) = -964.21819084
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0862: real time 0.0863
|
|
SETDIJ: cpu time 0.0794: real time 0.0794
|
|
EDDAV: cpu time 34.7043: real time 34.7523
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5359: real time 1.5371
|
|
MIXING: cpu time 0.0506: real time 0.0507
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.4618: real time 36.5112
|
|
|
|
eigenvalue-minimisations : 10655
|
|
total energy-change (2. order) :-0.5484821E-07 (-0.2204936E-06)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817885 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28919E-03 rms(broyden)= 0.28914E-03
|
|
rms(prec ) = 0.30242E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4718
|
|
2.5743 2.5743 1.5187 1.5187 1.0685 1.0685 0.9330 0.9951 0.9951
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.13309129
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08997847
|
|
PAW double counting = 65855.11275431 -64776.88517135
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56829811
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819089 eV
|
|
|
|
energy without entropy = -964.21819089 energy(sigma->0) = -964.21819089
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0781: real time 0.0781
|
|
SETDIJ: cpu time 0.0779: real time 0.0779
|
|
EDDAV: cpu time 34.0019: real time 34.0574
|
|
DOS: cpu time 0.0055: real time 0.0054
|
|
CHARGE: cpu time 1.5362: real time 1.5377
|
|
MIXING: cpu time 0.0371: real time 0.0371
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.7368: real time 35.7938
|
|
|
|
eigenvalue-minimisations : 10408
|
|
total energy-change (2. order) :-0.4991011E-07 (-0.2937005E-07)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8816866 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10582E-03 rms(broyden)= 0.10580E-03
|
|
rms(prec ) = 0.12068E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4901
|
|
2.7438 2.5671 1.6119 1.6119 1.1995 1.1995 0.9438 0.9438 1.0401 1.0401
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.12062798
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08918455
|
|
PAW double counting = 65857.72813473 -64779.50021139
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.55628831
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819094 eV
|
|
|
|
energy without entropy = -964.21819094 energy(sigma->0) = -964.21819094
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0863: real time 0.0863
|
|
SETDIJ: cpu time 0.0810: real time 0.0812
|
|
EDDAV: cpu time 37.9205: real time 38.0805
|
|
DOS: cpu time 0.0073: real time 0.0073
|
|
CHARGE: cpu time 1.8564: real time 1.8621
|
|
MIXING: cpu time 0.0766: real time 0.0768
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.0279: real time 40.1940
|
|
|
|
eigenvalue-minimisations : 10503
|
|
total energy-change (2. order) : 0.1130577E-06 (-0.1340645E-07)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817267 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35949E-04 rms(broyden)= 0.35944E-04
|
|
rms(prec ) = 0.39326E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4616
|
|
2.7552 2.4829 2.0711 1.4054 1.4054 1.1231 1.1231 1.0394 1.0394 0.9594
|
|
0.6734
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.12647142
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08965374
|
|
PAW double counting = 65857.42953280 -64779.20164569
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56169889
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819083 eV
|
|
|
|
energy without entropy = -964.21819083 energy(sigma->0) = -964.21819083
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0915: real time 0.0918
|
|
SETDIJ: cpu time 0.1047: real time 0.1049
|
|
EDDAV: cpu time 32.9027: real time 32.9631
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.4925: real time 1.4938
|
|
MIXING: cpu time 0.0502: real time 0.0503
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.6470: real time 34.7094
|
|
|
|
eigenvalue-minimisations : 10118
|
|
total energy-change (2. order) : 0.6708660E-08 (-0.2507800E-08)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817341 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28873E-04 rms(broyden)= 0.28867E-04
|
|
rms(prec ) = 0.33743E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4487
|
|
2.7710 2.5191 2.0810 1.6241 1.1862 1.1862 1.3109 0.9312 0.9312 0.9995
|
|
0.9995 0.8451
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.12810903
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08977956
|
|
PAW double counting = 65857.18235452 -64778.95450244
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56324573
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819082 eV
|
|
|
|
energy without entropy = -964.21819082 energy(sigma->0) = -964.21819082
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0787: real time 0.0795
|
|
SETDIJ: cpu time 0.0795: real time 0.0796
|
|
EDDAV: cpu time 29.8456: real time 29.8844
|
|
DOS: cpu time 0.0055: real time 0.0054
|
|
CHARGE: cpu time 1.4953: real time 1.4966
|
|
MIXING: cpu time 0.0558: real time 0.0560
|
|
--------------------------------------------
|
|
LOOP: cpu time 31.5604: real time 31.6015
|
|
|
|
eigenvalue-minimisations : 8935
|
|
total energy-change (2. order) : 0.3901505E-08 (-0.5515545E-09)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817327 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10316E-04 rms(broyden)= 0.10315E-04
|
|
rms(prec ) = 0.11413E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4345
|
|
2.7277 2.4523 2.2327 1.6469 1.2264 1.2264 1.2584 1.0591 1.0591 1.0308
|
|
1.0308 0.9462 0.7517
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.12767132
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08974614
|
|
PAW double counting = 65857.20807043 -64778.98022085
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56284394
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819082 eV
|
|
|
|
energy without entropy = -964.21819082 energy(sigma->0) = -964.21819082
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0786: real time 0.0785
|
|
SETDIJ: cpu time 0.0786: real time 0.0787
|
|
EDDAV: cpu time 22.4433: real time 22.4740
|
|
DOS: cpu time 0.0060: real time 0.0060
|
|
CHARGE: cpu time 1.5124: real time 1.5137
|
|
MIXING: cpu time 0.0372: real time 0.0373
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.1561: real time 24.1882
|
|
|
|
eigenvalue-minimisations : 5824
|
|
total energy-change (2. order) :-0.7143171E-08 (-0.1360194E-09)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817309 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46312E-05 rms(broyden)= 0.46301E-05
|
|
rms(prec ) = 0.54259E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4592
|
|
2.7037 2.5257 2.5257 1.3164 1.3164 1.5041 1.5041 1.1802 1.1802 0.9932
|
|
0.9932 0.9262 0.8801 0.8801
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.12732406
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08971862
|
|
PAW double counting = 65857.17273112 -64778.94488478
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56252742
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819083 eV
|
|
|
|
energy without entropy = -964.21819083 energy(sigma->0) = -964.21819083
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0801: real time 0.0803
|
|
SETDIJ: cpu time 0.0789: real time 0.0790
|
|
EDDAV: cpu time 22.2976: real time 22.3276
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.4620: real time 22.4921
|
|
|
|
eigenvalue-minimisations : 5767
|
|
total energy-change (2. order) :-0.4920366E-09 (-0.3690771E-10)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817309 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51075669
|
|
-Hartree energ DENC = -2058.12722092
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08971121
|
|
PAW double counting = 65857.17608667 -64778.94824127
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56243263
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819083 eV
|
|
|
|
energy without entropy = -964.21819083 energy(sigma->0) = -964.21819083
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5172 2 -80.5172 3 -80.4745 4 -80.4745 5 -80.5172
|
|
6 -80.5172 7 -80.4745 8 -80.4745 9 -80.5172 10 -80.5172
|
|
11 -80.4745 12 -80.4745 13 -80.5172 14 -80.5172 15 -80.4745
|
|
16 -80.4745 17 -80.5172 18 -80.5172 19 -80.4745 20 -80.4745
|
|
21 -80.5172 22 -80.5172 23 -80.4745 24 -80.4745 25 -80.5172
|
|
26 -80.5172 27 -80.4745 28 -80.4745 29 -80.5172 30 -80.5172
|
|
31 -80.4745 32 -80.4745 33 -80.5172 34 -80.5172 35 -80.4745
|
|
36 -80.4745 37 -80.5172 38 -80.5172 39 -80.4745 40 -80.4745
|
|
41 -80.5172 42 -80.5172 43 -80.4745 44 -80.4745 45 -80.5172
|
|
46 -80.5172 47 -80.4745 48 -80.4745 49 -80.5172 50 -80.5172
|
|
51 -80.4745 52 -80.4745 53 -80.5172 54 -80.5172 55 -80.4745
|
|
56 -80.4745 57 -80.5172 58 -80.5172 59 -80.4745 60 -80.4745
|
|
61 -80.5172 62 -80.5172 63 -80.4745 64 -80.4745 65 -44.9022
|
|
66 -44.9022 67 -44.9634 68 -44.9634 69 -44.9022 70 -44.9022
|
|
71 -44.9634 72 -44.9634 73 -44.9022 74 -44.9022 75 -44.9634
|
|
76 -44.9634 77 -44.9022 78 -44.9022 79 -44.9634 80 -44.9634
|
|
81 -44.9022 82 -44.9022 83 -44.9634 84 -44.9634 85 -44.9022
|
|
86 -44.9022 87 -44.9634 88 -44.9634 89 -44.9022 90 -44.9022
|
|
91 -44.9634 92 -44.9634 93 -44.9022 94 -44.9022 95 -44.9634
|
|
96 -44.9634 97 -44.9022 98 -44.9022 99 -44.9634 100 -44.9634
|
|
101 -44.9022 102 -44.9022 103 -44.9634 104 -44.9634 105 -44.9022
|
|
106 -44.9022 107 -44.9634 108 -44.9634 109 -44.9022 110 -44.9022
|
|
111 -44.9634 112 -44.9634 113 -44.9022 114 -44.9022 115 -44.9634
|
|
116 -44.9634 117 -44.9022 118 -44.9022 119 -44.9634 120 -44.9634
|
|
121 -44.9022 122 -44.9022 123 -44.9634 124 -44.9634 125 -44.9022
|
|
126 -44.9022 127 -44.9634 128 -44.9634
|
|
|
|
|
|
|
|
E-fermi : 9.0082 XC(G=0): -11.3153 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0081625849
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3375 2.00000
|
|
2 -6.5392 2.00000
|
|
3 -6.5392 2.00000
|
|
4 -6.2796 2.00000
|
|
5 -6.2796 2.00000
|
|
6 -6.1692 2.00000
|
|
7 -6.1330 2.00000
|
|
8 -5.5220 2.00000
|
|
9 -5.5220 2.00000
|
|
10 -5.5205 2.00000
|
|
11 -5.5205 2.00000
|
|
12 -5.4020 2.00000
|
|
13 -5.4020 2.00000
|
|
14 -5.3613 2.00000
|
|
15 -5.3613 2.00000
|
|
16 -5.1558 2.00000
|
|
17 -5.1558 2.00000
|
|
18 -5.1130 2.00000
|
|
19 -5.1130 2.00000
|
|
20 -4.4502 2.00000
|
|
21 -4.4502 2.00000
|
|
22 -4.4488 2.00000
|
|
23 -4.4488 2.00000
|
|
24 -4.4015 2.00000
|
|
25 -4.4015 2.00000
|
|
26 -4.3966 2.00000
|
|
27 -4.3966 2.00000
|
|
28 -4.3551 2.00000
|
|
29 -4.3551 2.00000
|
|
30 -3.9560 2.00000
|
|
31 -3.9520 2.00000
|
|
32 -3.9476 2.00000
|
|
33 -3.8058 2.00000
|
|
34 -3.4410 2.00000
|
|
35 -3.4410 2.00000
|
|
36 -3.4260 2.00000
|
|
37 -3.4185 2.00000
|
|
38 -3.4118 2.00000
|
|
39 -3.3770 2.00000
|
|
40 -3.3770 2.00000
|
|
41 -3.2874 2.00000
|
|
42 -3.2874 2.00000
|
|
43 -3.1846 2.00000
|
|
44 -3.1723 2.00000
|
|
45 -3.1587 2.00000
|
|
46 -3.1549 2.00000
|
|
47 -3.1549 2.00000
|
|
48 -2.9613 2.00000
|
|
49 -2.9613 2.00000
|
|
50 -2.9008 2.00000
|
|
51 -2.9008 2.00000
|
|
52 -2.7431 2.00000
|
|
53 -2.7431 2.00000
|
|
54 -2.4735 2.00000
|
|
55 -2.4735 2.00000
|
|
56 -2.4695 2.00000
|
|
57 -2.4695 2.00000
|
|
58 -2.4439 2.00000
|
|
59 -2.4418 2.00000
|
|
60 -2.4401 2.00000
|
|
61 -2.4354 2.00000
|
|
62 -2.4354 2.00000
|
|
63 -2.1365 2.00000
|
|
64 -2.1365 2.00000
|
|
65 -0.4851 2.00000
|
|
66 -0.4257 2.00000
|
|
67 -0.4195 2.00000
|
|
68 -0.4135 2.00000
|
|
69 -0.1379 2.00000
|
|
70 -0.1258 2.00000
|
|
71 -0.1151 2.00000
|
|
72 0.2193 2.00000
|
|
73 0.2193 2.00000
|
|
74 0.2216 2.00000
|
|
75 0.2216 2.00000
|
|
76 0.4197 2.00000
|
|
77 0.4197 2.00000
|
|
78 0.5125 2.00000
|
|
79 0.5125 2.00000
|
|
80 0.8389 2.00000
|
|
81 0.8389 2.00000
|
|
82 0.8510 2.00000
|
|
83 0.8510 2.00000
|
|
84 0.8520 2.00000
|
|
85 0.8521 2.00000
|
|
86 0.9774 2.00000
|
|
87 0.9774 2.00000
|
|
88 1.0693 2.00000
|
|
89 1.0755 2.00000
|
|
90 1.0829 2.00000
|
|
91 1.2395 2.00000
|
|
92 1.2395 2.00000
|
|
93 1.2665 2.00000
|
|
94 1.2665 2.00000
|
|
95 1.4805 2.00000
|
|
96 1.4843 2.00000
|
|
97 1.4872 2.00000
|
|
98 1.6410 2.00000
|
|
99 1.6410 2.00000
|
|
100 1.8253 2.00000
|
|
101 1.8253 2.00000
|
|
102 1.8305 2.00000
|
|
103 1.8305 2.00000
|
|
104 2.2042 2.00000
|
|
105 2.2042 2.00000
|
|
106 2.2100 2.00000
|
|
107 2.2100 2.00000
|
|
108 2.2149 2.00000
|
|
109 2.2149 2.00000
|
|
110 2.2956 2.00000
|
|
111 2.2956 2.00000
|
|
112 2.5060 2.00000
|
|
113 2.5060 2.00000
|
|
114 2.6354 2.00000
|
|
115 2.6354 2.00000
|
|
116 2.6486 2.00000
|
|
117 2.6486 2.00000
|
|
118 2.7858 2.00000
|
|
119 2.7859 2.00000
|
|
120 2.8106 2.00000
|
|
121 2.8106 2.00000
|
|
122 2.9601 2.00000
|
|
123 2.9601 2.00000
|
|
124 3.1679 2.00000
|
|
125 3.1679 2.00000
|
|
126 3.1997 2.00000
|
|
127 3.2081 2.00000
|
|
128 3.2173 2.00000
|
|
129 3.4801 2.00000
|
|
130 3.4801 2.00000
|
|
131 3.4943 2.00000
|
|
132 3.4943 2.00000
|
|
133 3.5040 2.00000
|
|
134 3.5040 2.00000
|
|
135 3.5736 2.00000
|
|
136 3.5736 2.00000
|
|
137 3.5907 2.00000
|
|
138 3.5907 2.00000
|
|
139 3.6060 2.00000
|
|
140 3.6060 2.00000
|
|
141 3.6312 2.00000
|
|
142 3.6312 2.00000
|
|
143 3.7103 2.00000
|
|
144 3.7504 2.00000
|
|
145 3.8857 2.00000
|
|
146 3.8857 2.00000
|
|
147 4.0057 2.00000
|
|
148 4.0121 2.00000
|
|
149 4.0170 2.00000
|
|
150 4.0969 2.00000
|
|
151 4.0969 2.00000
|
|
152 4.4001 2.00000
|
|
153 4.4001 2.00000
|
|
154 4.4484 2.00000
|
|
155 4.4484 2.00000
|
|
156 4.5200 2.00000
|
|
157 4.5200 2.00000
|
|
158 4.5321 2.00000
|
|
159 4.5321 2.00000
|
|
160 4.7936 2.00000
|
|
161 4.7936 2.00000
|
|
162 4.8401 2.00000
|
|
163 4.8441 2.00000
|
|
164 4.8474 2.00000
|
|
165 4.8542 2.00000
|
|
166 4.8542 2.00000
|
|
167 4.8652 2.00000
|
|
168 4.8652 2.00000
|
|
169 4.9405 2.00000
|
|
170 4.9405 2.00000
|
|
171 4.9905 2.00000
|
|
172 4.9905 2.00000
|
|
173 5.0297 2.00000
|
|
174 5.0297 2.00000
|
|
175 5.1584 2.00000
|
|
176 5.1584 2.00000
|
|
177 5.3138 2.00000
|
|
178 5.3138 2.00000
|
|
179 5.3698 2.00000
|
|
180 5.3699 2.00000
|
|
181 5.3777 2.00000
|
|
182 5.3777 2.00000
|
|
183 5.4362 2.00000
|
|
184 5.4362 2.00000
|
|
185 5.4448 2.00000
|
|
186 5.4448 2.00000
|
|
187 5.4494 2.00000
|
|
188 5.4494 2.00000
|
|
189 5.4972 2.00000
|
|
190 5.4972 2.00000
|
|
191 5.5015 2.00000
|
|
192 5.5015 2.00000
|
|
193 5.6455 2.00000
|
|
194 5.6455 2.00000
|
|
195 5.7002 2.00000
|
|
196 5.7011 2.00000
|
|
197 5.7011 2.00000
|
|
198 5.7014 2.00000
|
|
199 5.7028 2.00000
|
|
200 5.7224 2.00000
|
|
201 5.7284 2.00000
|
|
202 5.7361 2.00000
|
|
203 5.7482 2.00000
|
|
204 5.7482 2.00000
|
|
205 5.7487 2.00000
|
|
206 5.7487 2.00000
|
|
207 5.8675 2.00000
|
|
208 5.8679 2.00000
|
|
209 5.8705 2.00000
|
|
210 5.9395 2.00000
|
|
211 5.9395 2.00000
|
|
212 5.9555 2.00000
|
|
213 5.9555 2.00000
|
|
214 6.1097 2.00000
|
|
215 6.1097 2.00000
|
|
216 6.1210 2.00000
|
|
217 6.1210 2.00000
|
|
218 6.3587 2.00000
|
|
219 6.3587 2.00000
|
|
220 6.4216 2.00000
|
|
221 6.4217 2.00000
|
|
222 6.4607 2.00000
|
|
223 6.4608 2.00000
|
|
224 6.4938 2.00000
|
|
225 6.4938 2.00000
|
|
226 6.5027 2.00000
|
|
227 6.5071 2.00000
|
|
228 6.5071 2.00000
|
|
229 6.5085 2.00000
|
|
230 6.5120 2.00000
|
|
231 6.7388 2.00000
|
|
232 6.7388 2.00000
|
|
233 6.8188 2.00000
|
|
234 6.8188 2.00000
|
|
235 6.8325 2.00000
|
|
236 6.8325 2.00000
|
|
237 6.8873 2.00000
|
|
238 6.8999 2.00000
|
|
239 6.9536 2.00000
|
|
240 6.9580 2.00000
|
|
241 6.9636 2.00000
|
|
242 7.2246 2.00000
|
|
243 7.2246 2.00000
|
|
244 7.2465 2.00000
|
|
245 7.2465 2.00000
|
|
246 7.3505 2.00000
|
|
247 7.3587 2.00000
|
|
248 7.4747 2.00000
|
|
249 7.5165 2.00000
|
|
250 7.5324 2.00000
|
|
251 7.5325 2.00000
|
|
252 7.5568 2.00000
|
|
253 7.5568 2.00000
|
|
254 8.0285 2.00000
|
|
255 8.0697 2.00000
|
|
256 8.0919 2.00000
|
|
257 10.2849 0.00000
|
|
258 10.3009 0.00000
|
|
259 10.3161 0.00000
|
|
260 10.4207 0.00000
|
|
261 10.4238 0.00000
|
|
262 10.4260 0.00000
|
|
263 11.7218 0.00000
|
|
264 11.7218 0.00000
|
|
265 11.7604 0.00000
|
|
266 11.7604 0.00000
|
|
267 11.8400 0.00000
|
|
268 11.8400 0.00000
|
|
269 11.9958 0.00000
|
|
270 11.9958 0.00000
|
|
271 12.0074 0.00000
|
|
272 12.0074 0.00000
|
|
273 12.1693 0.00000
|
|
274 12.1693 0.00000
|
|
275 12.2586 0.00000
|
|
276 12.2728 0.00000
|
|
277 12.2885 0.00000
|
|
278 12.3154 0.00000
|
|
279 12.3154 0.00000
|
|
280 12.3182 0.00000
|
|
281 12.3182 0.00000
|
|
282 12.3547 0.00000
|
|
283 12.3547 0.00000
|
|
284 12.5756 0.00000
|
|
285 12.5756 0.00000
|
|
286 12.7420 0.00000
|
|
287 12.7661 0.00000
|
|
288 12.7869 0.00000
|
|
289 12.8719 0.00000
|
|
290 12.8719 0.00000
|
|
291 12.9712 0.00000
|
|
292 12.9712 0.00000
|
|
293 13.0865 0.00000
|
|
294 13.1093 0.00000
|
|
295 13.1093 0.00000
|
|
296 13.1797 0.00000
|
|
297 13.1797 0.00000
|
|
298 13.3076 0.00000
|
|
299 13.3076 0.00000
|
|
300 13.3121 0.00000
|
|
301 13.3122 0.00000
|
|
302 13.3192 0.00000
|
|
303 13.3352 0.00000
|
|
304 13.3503 0.00000
|
|
305 13.5918 0.00000
|
|
306 13.5918 0.00000
|
|
307 13.6652 0.00000
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308 13.6652 0.00000
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309 13.6657 0.00000
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310 13.6752 0.00000
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311 13.6752 0.00000
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312 13.7771 0.00000
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313 13.8292 0.00000
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314 13.8693 0.00000
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315 13.8693 0.00000
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316 13.8836 0.00000
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317 13.8984 0.00000
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318 13.8984 0.00000
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319 14.1659 0.00000
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320 14.1659 0.00000
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321 14.2548 0.00000
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k-point 2 : 0.3333 0.0000 0.0000
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band No. band energies occupation
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1 -7.2477 2.00000
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2 -6.9797 2.00000
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3 -6.1935 2.00000
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4 -6.1931 2.00000
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5 -6.0823 2.00000
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6 -6.0457 2.00000
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8 -5.9372 2.00000
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9 -5.9368 2.00000
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10 -5.8240 2.00000
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11 -5.7861 2.00000
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18 -4.9681 2.00000
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19 -4.8335 2.00000
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20 -4.8332 2.00000
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24 -4.7864 2.00000
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26 -4.3457 2.00000
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31 -3.9092 2.00000
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34 -3.7298 2.00000
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39 -3.5068 2.00000
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40 -3.4201 2.00000
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41 -3.4000 2.00000
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44 -3.1137 2.00000
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49 -2.8742 2.00000
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54 -2.7110 2.00000
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55 -2.7081 2.00000
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56 -2.6223 2.00000
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57 -2.4170 2.00000
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59 -2.3598 2.00000
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60 -2.3416 2.00000
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61 -2.3349 2.00000
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62 -2.3058 2.00000
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63 -2.2864 2.00000
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64 -2.2798 2.00000
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65 -0.4026 2.00000
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66 -0.3395 2.00000
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67 -0.1610 2.00000
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68 -0.1091 2.00000
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69 -0.1009 2.00000
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70 -0.0849 2.00000
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71 -0.0465 2.00000
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72 0.1811 2.00000
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73 0.2156 2.00000
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74 0.2355 2.00000
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75 0.4191 2.00000
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76 0.4336 2.00000
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77 0.4875 2.00000
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78 0.4885 2.00000
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79 0.5376 2.00000
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80 0.5643 2.00000
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81 0.6699 2.00000
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82 0.6716 2.00000
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83 0.6733 2.00000
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84 0.8112 2.00000
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85 0.8328 2.00000
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86 0.8337 2.00000
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87 0.9311 2.00000
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88 0.9372 2.00000
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89 0.9685 2.00000
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90 0.9695 2.00000
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91 0.9745 2.00000
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93 1.1472 2.00000
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94 1.3472 2.00000
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95 1.3475 2.00000
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96 1.3514 2.00000
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97 1.5086 2.00000
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98 1.5127 2.00000
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99 1.6672 2.00000
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100 1.8000 2.00000
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101 1.8965 2.00000
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102 1.9433 2.00000
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103 1.9643 2.00000
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104 1.9993 2.00000
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105 2.0351 2.00000
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106 2.0455 2.00000
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107 2.2219 2.00000
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108 2.4066 2.00000
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109 2.4350 2.00000
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110 2.4356 2.00000
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111 2.5258 2.00000
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112 2.6468 2.00000
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113 2.6490 2.00000
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114 2.6511 2.00000
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115 2.8145 2.00000
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116 2.8161 2.00000
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117 2.8241 2.00000
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118 2.8309 2.00000
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119 2.8840 2.00000
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120 2.8879 2.00000
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121 2.8932 2.00000
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122 2.9014 2.00000
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123 2.9019 2.00000
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124 3.0456 2.00000
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125 3.0527 2.00000
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126 3.0575 2.00000
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127 3.1064 2.00000
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|
128 3.1151 2.00000
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129 3.1275 2.00000
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130 3.1314 2.00000
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131 3.2636 2.00000
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132 3.4216 2.00000
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133 3.4249 2.00000
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134 3.4256 2.00000
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135 3.6570 2.00000
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136 3.7282 2.00000
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137 3.7382 2.00000
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138 3.7393 2.00000
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|
139 3.7473 2.00000
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|
140 3.7678 2.00000
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|
141 3.7808 2.00000
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|
142 3.8012 2.00000
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|
143 3.8159 2.00000
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|
144 3.8505 2.00000
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|
145 3.9408 2.00000
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|
146 4.1154 2.00000
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|
147 4.1477 2.00000
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|
148 4.1531 2.00000
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|
149 4.1585 2.00000
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|
150 4.1905 2.00000
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|
151 4.2401 2.00000
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|
152 4.2573 2.00000
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|
153 4.3374 2.00000
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|
154 4.3848 2.00000
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|
155 4.3864 2.00000
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|
156 4.5398 2.00000
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|
157 4.5572 2.00000
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|
158 4.6353 2.00000
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|
159 4.6401 2.00000
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|
160 4.7002 2.00000
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|
161 4.7018 2.00000
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|
162 4.7031 2.00000
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|
163 4.7615 2.00000
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|
164 4.7678 2.00000
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|
165 4.7874 2.00000
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|
166 4.7891 2.00000
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|
167 4.9083 2.00000
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|
168 5.0516 2.00000
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|
169 5.0557 2.00000
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|
170 5.1079 2.00000
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|
171 5.1862 2.00000
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|
172 5.1929 2.00000
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|
173 5.1992 2.00000
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|
174 5.2045 2.00000
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|
175 5.2095 2.00000
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|
176 5.2166 2.00000
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|
177 5.2264 2.00000
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|
178 5.2300 2.00000
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|
179 5.2331 2.00000
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180 5.2331 2.00000
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|
181 5.2341 2.00000
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|
182 5.3005 2.00000
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|
183 5.3040 2.00000
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|
184 5.3109 2.00000
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185 5.3169 2.00000
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186 5.3844 2.00000
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|
187 5.3913 2.00000
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|
188 5.4412 2.00000
|
|
189 5.5211 2.00000
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|
190 5.5267 2.00000
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|
191 5.5364 2.00000
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|
192 5.5513 2.00000
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|
193 5.5517 2.00000
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|
194 5.5918 2.00000
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|
195 5.5925 2.00000
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|
196 5.5931 2.00000
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|
197 5.6292 2.00000
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|
198 5.6378 2.00000
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199 5.6434 2.00000
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200 5.6444 2.00000
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201 5.7321 2.00000
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202 5.7976 2.00000
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203 5.8687 2.00000
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204 5.8788 2.00000
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205 5.8822 2.00000
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|
206 5.9322 2.00000
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|
207 5.9352 2.00000
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|
208 5.9610 2.00000
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|
209 5.9724 2.00000
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210 5.9996 2.00000
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|
211 6.0049 2.00000
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|
212 6.0098 2.00000
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|
213 6.0888 2.00000
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|
214 6.1605 2.00000
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|
215 6.1696 2.00000
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|
216 6.2466 2.00000
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217 6.2514 2.00000
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218 6.2631 2.00000
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219 6.3394 2.00000
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220 6.3919 2.00000
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|
221 6.4133 2.00000
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222 6.4307 2.00000
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223 6.4565 2.00000
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224 6.4671 2.00000
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225 6.4787 2.00000
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|
226 6.5093 2.00000
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|
227 6.5174 2.00000
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228 6.5205 2.00000
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229 6.5243 2.00000
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|
230 6.5268 2.00000
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231 6.5329 2.00000
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232 6.5568 2.00000
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233 6.5982 2.00000
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234 6.6668 2.00000
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235 6.6923 2.00000
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236 6.7037 2.00000
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237 6.8363 2.00000
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238 6.8774 2.00000
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239 6.8879 2.00000
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240 6.9816 2.00000
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|
241 7.1210 2.00000
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|
242 7.1438 2.00000
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|
243 7.1506 2.00000
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|
244 7.1565 2.00000
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245 7.1604 2.00000
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|
246 7.1717 2.00000
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|
247 7.2143 2.00000
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|
248 7.2750 2.00000
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|
249 7.2923 2.00000
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|
250 7.3071 2.00000
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|
251 7.3256 2.00000
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|
252 7.7381 2.00000
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|
253 7.7735 2.00000
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|
254 7.8152 2.00000
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|
255 7.9683 2.00000
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|
256 8.0204 2.00000
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|
257 10.5219 0.00000
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|
258 10.5497 0.00000
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|
259 10.6268 0.00000
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|
260 10.6885 0.00000
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|
261 10.6923 0.00000
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|
262 11.0109 0.00000
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|
263 11.1489 0.00000
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|
264 11.1709 0.00000
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|
265 11.2131 0.00000
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|
266 11.3957 0.00000
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|
267 11.3982 0.00000
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|
268 11.8054 0.00000
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|
269 12.0384 0.00000
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|
270 12.0398 0.00000
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|
271 12.0621 0.00000
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|
272 12.0659 0.00000
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|
273 12.2255 0.00000
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|
274 12.3402 0.00000
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|
275 12.3424 0.00000
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|
276 12.4174 0.00000
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277 12.4526 0.00000
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278 12.6251 0.00000
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279 12.6267 0.00000
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280 12.7460 0.00000
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281 12.7514 0.00000
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282 12.7579 0.00000
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283 12.7889 0.00000
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284 12.8715 0.00000
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285 12.8786 0.00000
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286 12.8854 0.00000
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287 12.9252 0.00000
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288 12.9589 0.00000
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289 12.9716 0.00000
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290 12.9751 0.00000
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291 12.9858 0.00000
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292 12.9958 0.00000
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293 13.0228 0.00000
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294 13.0676 0.00000
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295 13.0831 0.00000
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296 13.2106 0.00000
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297 13.3503 0.00000
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298 13.3509 0.00000
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299 13.3517 0.00000
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300 13.3710 0.00000
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301 13.3731 0.00000
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302 13.4077 0.00000
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303 13.4526 0.00000
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304 13.4589 0.00000
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305 13.5032 0.00000
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306 13.5200 0.00000
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307 13.6131 0.00000
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308 13.6515 0.00000
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309 13.6626 0.00000
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310 13.6636 0.00000
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311 13.6643 0.00000
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312 13.6984 0.00000
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313 13.7676 0.00000
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314 13.7856 0.00000
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315 13.7873 0.00000
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316 13.9461 0.00000
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317 14.0317 0.00000
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318 14.0527 0.00000
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319 14.1102 0.00000
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320 14.1262 0.00000
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321 14.1730 0.00000
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k-point 3 : 0.0000 0.3333 0.0000
|
|
band No. band energies occupation
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|
1 -7.2178 2.00000
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|
2 -6.8615 2.00000
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3 -6.4237 2.00000
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4 -6.4232 2.00000
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5 -6.0803 2.00000
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6 -6.0793 2.00000
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7 -6.0535 2.00000
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8 -6.0167 2.00000
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9 -5.7105 2.00000
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10 -5.6718 2.00000
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11 -5.4977 2.00000
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12 -5.2922 2.00000
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13 -5.2919 2.00000
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14 -5.2511 2.00000
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15 -5.2498 2.00000
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16 -4.9680 2.00000
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17 -4.9674 2.00000
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18 -4.9245 2.00000
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19 -4.9216 2.00000
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20 -4.7785 2.00000
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21 -4.7765 2.00000
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22 -4.5895 2.00000
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26 -4.2790 2.00000
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27 -4.0922 2.00000
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29 -3.9218 2.00000
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30 -3.9196 2.00000
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31 -3.7903 2.00000
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32 -3.7871 2.00000
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33 -3.7333 2.00000
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34 -3.7253 2.00000
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35 -3.7047 2.00000
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36 -3.6818 2.00000
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37 -3.5931 2.00000
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38 -3.4142 2.00000
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39 -3.4105 2.00000
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40 -3.4075 2.00000
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41 -3.3910 2.00000
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42 -3.3791 2.00000
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43 -3.3381 2.00000
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44 -3.3262 2.00000
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45 -3.2411 2.00000
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46 -3.2192 2.00000
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48 -3.1220 2.00000
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|
49 -3.0680 2.00000
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50 -3.0667 2.00000
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51 -3.0625 2.00000
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52 -3.0511 2.00000
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53 -2.8211 2.00000
|
|
54 -2.8185 2.00000
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55 -2.4775 2.00000
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|
56 -2.3712 2.00000
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57 -2.3660 2.00000
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58 -2.3055 2.00000
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59 -2.2128 2.00000
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60 -2.2112 2.00000
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61 -2.2104 2.00000
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62 -2.2083 2.00000
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|
63 -2.1783 2.00000
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|
64 -2.1740 2.00000
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|
65 -0.3754 2.00000
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|
66 -0.2011 2.00000
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67 -0.1881 2.00000
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68 -0.0568 2.00000
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|
69 0.0793 2.00000
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70 0.0942 2.00000
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71 0.1154 2.00000
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72 0.3101 2.00000
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73 0.3114 2.00000
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74 0.3524 2.00000
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75 0.3644 2.00000
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76 0.4295 2.00000
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77 0.5333 2.00000
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78 0.5360 2.00000
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79 0.5574 2.00000
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80 0.5619 2.00000
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|
81 0.6399 2.00000
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|
82 0.6627 2.00000
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|
83 0.7328 2.00000
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84 0.8671 2.00000
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85 0.8674 2.00000
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86 0.9382 2.00000
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87 0.9596 2.00000
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88 0.9655 2.00000
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90 1.0166 2.00000
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91 1.0856 2.00000
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92 1.1126 2.00000
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93 1.1432 2.00000
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94 1.1511 2.00000
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95 1.2034 2.00000
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96 1.2048 2.00000
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97 1.4566 2.00000
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98 1.5569 2.00000
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99 1.5729 2.00000
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100 1.8005 2.00000
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101 1.8083 2.00000
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102 1.8879 2.00000
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103 1.9140 2.00000
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|
104 1.9312 2.00000
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105 2.1917 2.00000
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106 2.1987 2.00000
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107 2.3115 2.00000
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108 2.4453 2.00000
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109 2.4576 2.00000
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110 2.4597 2.00000
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|
111 2.5061 2.00000
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112 2.5221 2.00000
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113 2.5925 2.00000
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114 2.5983 2.00000
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115 2.6404 2.00000
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116 2.7092 2.00000
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117 2.7280 2.00000
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118 2.7288 2.00000
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119 2.7445 2.00000
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120 2.8460 2.00000
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121 2.8512 2.00000
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122 2.8658 2.00000
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123 2.8678 2.00000
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124 3.0423 2.00000
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125 3.0537 2.00000
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126 3.1449 2.00000
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127 3.1484 2.00000
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|
128 3.1787 2.00000
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|
129 3.1973 2.00000
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|
130 3.4062 2.00000
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131 3.4098 2.00000
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|
132 3.4290 2.00000
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133 3.4295 2.00000
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134 3.4342 2.00000
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135 3.4388 2.00000
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136 3.4856 2.00000
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137 3.4987 2.00000
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138 3.5878 2.00000
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139 3.7214 2.00000
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140 3.7470 2.00000
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141 3.7764 2.00000
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142 3.7859 2.00000
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|
143 3.7890 2.00000
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|
144 3.7965 2.00000
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|
145 3.8396 2.00000
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|
146 3.8668 2.00000
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|
147 3.8929 2.00000
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|
148 3.8956 2.00000
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|
149 4.0355 2.00000
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|
150 4.0362 2.00000
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|
151 4.1218 2.00000
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|
152 4.1301 2.00000
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|
153 4.3800 2.00000
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154 4.3914 2.00000
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155 4.4167 2.00000
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156 4.4181 2.00000
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157 4.4852 2.00000
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|
158 4.5004 2.00000
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|
159 4.5828 2.00000
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|
160 4.6421 2.00000
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161 4.6498 2.00000
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162 4.7516 2.00000
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140 3.7647 2.00000
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144 3.8506 2.00000
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145 3.8888 2.00000
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258 10.8733 0.00000
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259 10.8744 0.00000
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260 10.9184 0.00000
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264 11.3772 0.00000
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265 11.3871 0.00000
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270 11.6985 0.00000
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271 11.7232 0.00000
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275 12.0997 0.00000
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276 12.2082 0.00000
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280 12.4736 0.00000
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287 12.8727 0.00000
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288 12.8797 0.00000
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k-point 5 : -0.3333 0.3333 0.0000
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band No. band energies occupation
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139 3.9230 2.00000
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|
140 3.9244 2.00000
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|
141 3.9637 2.00000
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|
142 3.9730 2.00000
|
|
143 3.9858 2.00000
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|
144 4.0235 2.00000
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|
145 4.1574 2.00000
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|
146 4.1659 2.00000
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|
147 4.1723 2.00000
|
|
148 4.2171 2.00000
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|
149 4.2644 2.00000
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|
150 4.3115 2.00000
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|
151 4.3463 2.00000
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|
152 4.3502 2.00000
|
|
153 4.3616 2.00000
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|
154 4.3854 2.00000
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|
155 4.4150 2.00000
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|
156 4.4444 2.00000
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|
157 4.5034 2.00000
|
|
158 4.5042 2.00000
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|
159 4.5129 2.00000
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|
160 4.5159 2.00000
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|
161 4.5355 2.00000
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|
162 4.5722 2.00000
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|
163 4.5784 2.00000
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|
164 4.6896 2.00000
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|
165 4.7139 2.00000
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|
166 4.7633 2.00000
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|
167 4.7858 2.00000
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|
168 4.7874 2.00000
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|
169 4.8915 2.00000
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|
170 4.9162 2.00000
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|
171 4.9495 2.00000
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|
172 4.9587 2.00000
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|
173 5.0437 2.00000
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|
174 5.1278 2.00000
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|
175 5.1318 2.00000
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|
176 5.1451 2.00000
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|
177 5.1600 2.00000
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|
178 5.1790 2.00000
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|
179 5.1969 2.00000
|
|
180 5.2039 2.00000
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|
181 5.2656 2.00000
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|
182 5.3059 2.00000
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|
183 5.3076 2.00000
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|
184 5.3098 2.00000
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|
185 5.3110 2.00000
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|
186 5.3232 2.00000
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|
187 5.3306 2.00000
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|
188 5.4229 2.00000
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|
189 5.4362 2.00000
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|
190 5.4818 2.00000
|
|
191 5.5295 2.00000
|
|
192 5.5978 2.00000
|
|
193 5.6032 2.00000
|
|
194 5.6459 2.00000
|
|
195 5.7262 2.00000
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|
196 5.8122 2.00000
|
|
197 5.8231 2.00000
|
|
198 5.8470 2.00000
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|
199 5.9237 2.00000
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|
200 5.9280 2.00000
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|
201 5.9420 2.00000
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|
202 5.9824 2.00000
|
|
203 6.0233 2.00000
|
|
204 6.0578 2.00000
|
|
205 6.0813 2.00000
|
|
206 6.0876 2.00000
|
|
207 6.0957 2.00000
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|
208 6.1287 2.00000
|
|
209 6.1293 2.00000
|
|
210 6.1433 2.00000
|
|
211 6.1446 2.00000
|
|
212 6.1561 2.00000
|
|
213 6.1921 2.00000
|
|
214 6.2113 2.00000
|
|
215 6.2524 2.00000
|
|
216 6.3332 2.00000
|
|
217 6.3484 2.00000
|
|
218 6.3722 2.00000
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|
219 6.3868 2.00000
|
|
220 6.4037 2.00000
|
|
221 6.4436 2.00000
|
|
222 6.4444 2.00000
|
|
223 6.4695 2.00000
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|
224 6.4983 2.00000
|
|
225 6.5036 2.00000
|
|
226 6.5459 2.00000
|
|
227 6.5599 2.00000
|
|
228 6.5647 2.00000
|
|
229 6.5769 2.00000
|
|
230 6.5777 2.00000
|
|
231 6.5781 2.00000
|
|
232 6.6306 2.00000
|
|
233 6.6337 2.00000
|
|
234 6.6579 2.00000
|
|
235 6.7080 2.00000
|
|
236 6.7570 2.00000
|
|
237 6.7769 2.00000
|
|
238 6.7806 2.00000
|
|
239 6.7958 2.00000
|
|
240 6.8122 2.00000
|
|
241 6.9195 2.00000
|
|
242 6.9387 2.00000
|
|
243 7.0321 2.00000
|
|
244 7.0394 2.00000
|
|
245 7.1022 2.00000
|
|
246 7.1088 2.00000
|
|
247 7.1792 2.00000
|
|
248 7.3143 2.00000
|
|
249 7.3819 2.00000
|
|
250 7.3871 2.00000
|
|
251 7.4075 2.00000
|
|
252 7.4410 2.00000
|
|
253 7.5199 2.00000
|
|
254 7.6436 2.00000
|
|
255 7.6782 2.00000
|
|
256 7.8211 2.00000
|
|
257 10.9251 0.00000
|
|
258 11.0568 0.00000
|
|
259 11.1455 0.00000
|
|
260 11.1637 0.00000
|
|
261 11.3022 0.00000
|
|
262 11.3096 0.00000
|
|
263 11.3353 0.00000
|
|
264 11.5447 0.00000
|
|
265 11.5480 0.00000
|
|
266 11.5759 0.00000
|
|
267 11.6281 0.00000
|
|
268 11.6624 0.00000
|
|
269 11.6630 0.00000
|
|
270 11.6729 0.00000
|
|
271 11.6916 0.00000
|
|
272 11.7727 0.00000
|
|
273 11.8257 0.00000
|
|
274 11.9009 0.00000
|
|
275 11.9079 0.00000
|
|
276 11.9710 0.00000
|
|
277 12.0315 0.00000
|
|
278 12.1187 0.00000
|
|
279 12.2439 0.00000
|
|
280 12.4407 0.00000
|
|
281 12.4526 0.00000
|
|
282 12.6748 0.00000
|
|
283 12.6931 0.00000
|
|
284 12.8235 0.00000
|
|
285 12.8786 0.00000
|
|
286 12.9436 0.00000
|
|
287 12.9973 0.00000
|
|
288 13.0250 0.00000
|
|
289 13.0265 0.00000
|
|
290 13.0549 0.00000
|
|
291 13.1095 0.00000
|
|
292 13.1137 0.00000
|
|
293 13.2077 0.00000
|
|
294 13.2350 0.00000
|
|
295 13.2672 0.00000
|
|
296 13.2816 0.00000
|
|
297 13.2854 0.00000
|
|
298 13.3179 0.00000
|
|
299 13.3416 0.00000
|
|
300 13.4654 0.00000
|
|
301 13.5833 0.00000
|
|
302 13.6145 0.00000
|
|
303 13.6713 0.00000
|
|
304 13.6743 0.00000
|
|
305 13.6807 0.00000
|
|
306 13.6961 0.00000
|
|
307 13.8062 0.00000
|
|
308 13.8367 0.00000
|
|
309 13.8841 0.00000
|
|
310 13.8981 0.00000
|
|
311 13.9038 0.00000
|
|
312 13.9163 0.00000
|
|
313 13.9961 0.00000
|
|
314 14.0530 0.00000
|
|
315 14.0567 0.00000
|
|
316 14.0714 0.00000
|
|
317 14.1363 0.00000
|
|
318 14.2163 0.00000
|
|
319 14.3207 0.00000
|
|
320 14.3329 0.00000
|
|
321 14.4613 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.218 -0.000 0.001 0.000 -0.000 0.001 0.001
|
|
25.218 35.186 -0.000 0.001 0.001 -0.000 0.001 0.001
|
|
-0.000 -0.000 4.122 -0.000 0.000 7.679 -0.000 0.000
|
|
0.001 0.001 -0.000 4.122 0.000 -0.000 7.679 0.000
|
|
0.000 0.001 0.000 0.000 4.122 0.000 0.000 7.679
|
|
-0.000 -0.000 7.679 -0.000 0.000 14.317 -0.000 0.000
|
|
0.001 0.001 -0.000 7.679 0.000 -0.000 14.316 0.000
|
|
0.001 0.001 0.000 0.000 7.679 0.000 0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.933 -3.576 -0.000 -0.042 -0.014 0.000 0.016 0.005
|
|
-3.576 1.753 0.000 0.023 0.009 -0.000 -0.008 -0.003
|
|
-0.000 0.000 3.942 -0.000 -0.002 -1.067 -0.000 0.001
|
|
-0.042 0.023 -0.000 3.910 -0.018 0.000 -1.055 0.006
|
|
-0.014 0.009 -0.002 -0.018 3.942 0.001 0.006 -1.067
|
|
0.000 -0.000 -1.067 0.000 0.001 0.304 -0.000 -0.000
|
|
0.016 -0.008 -0.000 -1.055 0.006 -0.000 0.300 -0.002
|
|
0.005 -0.003 0.001 0.006 -1.067 -0.000 -0.002 0.304
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 2.3625: real time 2.3642
|
|
FORLOC: cpu time 0.0248: real time 0.0248
|
|
FORNL : cpu time 16.0626: real time 16.0650
|
|
STRESS: cpu time 26.5432: real time 26.5650
|
|
FORCOR: cpu time 0.0691: real time 0.0691
|
|
FORHAR: cpu time 0.0204: real time 0.0204
|
|
MIXING: cpu time 0.0668: real time 0.0669
|
|
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 -6077.82265 -6078.30681 -6004.54922 -12.80436 -0.00035 -0.00001
|
|
Hartree 671.81225 671.74881 714.56609 -0.39218 -0.00003 -0.00001
|
|
E(xc) -1819.51856 -1819.52013 -1817.87673 0.08377 0.00000 0.00000
|
|
Local -1292.59072 -1292.07919 -1399.82131 12.70638 0.00035 0.00002
|
|
n-local 2163.23913 2163.19276 2149.37872 -2.25183 -0.00005 -0.00000
|
|
augment -367.27669 -367.27727 -366.60392 0.15253 0.00000 -0.00000
|
|
Kinetic 6012.47596 6012.64115 6015.13501 2.11221 0.00006 -0.00001
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 0.50844 0.58903 0.41835 -0.39348 -0.00001 -0.00001
|
|
in kB 0.60980 0.70646 0.50175 -0.47193 -0.00002 -0.00001
|
|
external pressure = 0.61 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
|
|
-----------------------------------------------------------------------------------------------
|
|
-.451E+00 -.473E-03 -.115E+01 0.332E+00 0.634E-03 0.911E+00 0.438E-01 0.242E-03 0.245E+00 -.769E-08 -.204E-07 0.147E-05
|
|
0.451E+00 0.157E-02 -.115E+01 -.332E+00 -.166E-02 0.911E+00 -.438E-01 -.470E-03 0.245E+00 -.103E-06 -.291E-08 0.265E-05
|
|
0.449E+00 -.153E-02 -.854E+00 -.352E+00 0.179E-02 0.936E+00 -.132E+00 0.256E-03 -.811E-01 0.115E-06 -.858E-07 -.316E-05
|
|
-.449E+00 0.200E-02 -.853E+00 0.352E+00 -.224E-02 0.935E+00 0.132E+00 -.258E-03 -.812E-01 0.183E-07 -.143E-06 -.844E-06
|
|
-.451E+00 -.163E-02 -.115E+01 0.332E+00 0.176E-02 0.911E+00 0.438E-01 0.429E-03 0.245E+00 0.511E-07 0.567E-07 0.168E-05
|
|
0.451E+00 0.156E-02 -.115E+01 -.332E+00 -.166E-02 0.911E+00 -.438E-01 -.439E-03 0.245E+00 0.403E-07 -.397E-07 0.251E-05
|
|
0.450E+00 -.151E-02 -.854E+00 -.352E+00 0.179E-02 0.935E+00 -.132E+00 0.227E-03 -.811E-01 0.790E-07 0.126E-06 -.321E-05
|
|
-.450E+00 0.133E-02 -.854E+00 0.352E+00 -.166E-02 0.936E+00 0.132E+00 -.145E-03 -.811E-01 -.449E-07 0.190E-06 -.972E-06
|
|
-.451E+00 -.146E-02 -.115E+01 0.332E+00 0.159E-02 0.911E+00 0.438E-01 0.403E-03 0.245E+00 0.130E-07 0.154E-07 0.142E-05
|
|
0.451E+00 0.167E-02 -.115E+01 -.332E+00 -.176E-02 0.911E+00 -.438E-01 -.468E-03 0.245E+00 -.837E-07 0.539E-07 0.265E-05
|
|
0.449E+00 -.171E-02 -.854E+00 -.352E+00 0.197E-02 0.936E+00 -.132E+00 0.252E-03 -.811E-01 0.159E-06 -.467E-07 -.318E-05
|
|
-.449E+00 0.149E-02 -.854E+00 0.352E+00 -.176E-02 0.936E+00 0.132E+00 -.248E-03 -.811E-01 -.411E-07 -.212E-06 -.843E-06
|
|
-.451E+00 -.163E-02 -.115E+01 0.332E+00 0.175E-02 0.911E+00 0.438E-01 0.439E-03 0.245E+00 0.107E-06 0.286E-07 0.160E-05
|
|
0.451E+00 0.141E-02 -.115E+01 -.332E+00 -.151E-02 0.911E+00 -.438E-01 -.440E-03 0.245E+00 0.220E-07 -.119E-06 0.258E-05
|
|
0.450E+00 -.158E-02 -.854E+00 -.352E+00 0.186E-02 0.936E+00 -.132E+00 0.227E-03 -.811E-01 0.156E-09 0.101E-06 -.312E-05
|
|
-.450E+00 0.159E-02 -.854E+00 0.352E+00 -.182E-02 0.936E+00 0.132E+00 -.277E-03 -.811E-01 -.113E-07 0.186E-06 -.102E-05
|
|
-.451E+00 -.619E-03 -.115E+01 0.332E+00 0.761E-03 0.911E+00 0.438E-01 0.273E-03 0.245E+00 0.861E-07 -.407E-07 0.143E-05
|
|
0.451E+00 0.142E-02 -.115E+01 -.332E+00 -.153E-02 0.911E+00 -.438E-01 -.438E-03 0.245E+00 0.599E-07 0.969E-08 0.256E-05
|
|
0.450E+00 -.155E-02 -.854E+00 -.352E+00 0.180E-02 0.936E+00 -.132E+00 0.256E-03 -.811E-01 -.135E-07 -.414E-07 -.320E-05
|
|
-.450E+00 0.199E-02 -.853E+00 0.352E+00 -.223E-02 0.935E+00 0.132E+00 -.257E-03 -.812E-01 -.791E-07 -.177E-06 -.949E-06
|
|
-.451E+00 -.164E-02 -.115E+01 0.332E+00 0.177E-02 0.911E+00 0.438E-01 0.428E-03 0.245E+00 -.747E-09 0.356E-07 0.166E-05
|
|
0.451E+00 0.155E-02 -.115E+01 -.332E+00 -.165E-02 0.911E+00 -.438E-01 -.439E-03 0.245E+00 -.442E-07 0.408E-07 0.259E-05
|
|
0.450E+00 -.161E-02 -.854E+00 -.352E+00 0.187E-02 0.936E+00 -.132E+00 0.253E-03 -.811E-01 0.434E-08 0.188E-07 -.318E-05
|
|
-.450E+00 0.123E-02 -.854E+00 0.352E+00 -.157E-02 0.936E+00 0.132E+00 -.119E-03 -.811E-01 0.809E-08 0.245E-06 -.100E-05
|
|
-.451E+00 -.161E-02 -.115E+01 0.332E+00 0.172E-02 0.911E+00 0.438E-01 0.434E-03 0.245E+00 0.382E-07 -.575E-07 0.144E-05
|
|
0.451E+00 0.152E-02 -.115E+01 -.332E+00 -.163E-02 0.911E+00 -.438E-01 -.437E-03 0.245E+00 0.515E-07 0.830E-07 0.261E-05
|
|
0.450E+00 -.172E-02 -.854E+00 -.352E+00 0.198E-02 0.936E+00 -.132E+00 0.253E-03 -.811E-01 -.701E-07 -.100E-06 -.316E-05
|
|
-.450E+00 0.148E-02 -.854E+00 0.352E+00 -.175E-02 0.936E+00 0.132E+00 -.247E-03 -.811E-01 -.518E-07 -.216E-06 -.940E-06
|
|
-.451E+00 -.164E-02 -.115E+01 0.332E+00 0.176E-02 0.911E+00 0.438E-01 0.438E-03 0.245E+00 -.475E-07 -.994E-08 0.165E-05
|
|
0.451E+00 0.140E-02 -.115E+01 -.332E+00 -.150E-02 0.911E+00 -.438E-01 -.440E-03 0.245E+00 -.507E-07 -.185E-07 0.257E-05
|
|
0.450E+00 -.169E-02 -.854E+00 -.352E+00 0.195E-02 0.936E+00 -.132E+00 0.253E-03 -.811E-01 0.737E-07 0.554E-07 -.317E-05
|
|
-.450E+00 0.148E-02 -.854E+00 0.352E+00 -.174E-02 0.936E+00 0.132E+00 -.251E-03 -.811E-01 -.497E-07 0.205E-06 -.105E-05
|
|
-.451E+00 -.627E-03 -.115E+01 0.332E+00 0.763E-03 0.911E+00 0.438E-01 0.276E-03 0.245E+00 -.657E-07 -.452E-08 0.150E-05
|
|
0.451E+00 0.142E-02 -.115E+01 -.332E+00 -.153E-02 0.911E+00 -.438E-01 -.435E-03 0.245E+00 -.491E-07 0.298E-07 0.265E-05
|
|
0.450E+00 -.153E-02 -.854E+00 -.352E+00 0.179E-02 0.936E+00 -.132E+00 0.256E-03 -.811E-01 0.392E-07 -.545E-07 -.310E-05
|
|
-.450E+00 0.200E-02 -.853E+00 0.352E+00 -.224E-02 0.935E+00 0.132E+00 -.258E-03 -.812E-01 0.237E-07 -.140E-06 -.873E-06
|
|
-.451E+00 -.163E-02 -.115E+01 0.332E+00 0.176E-02 0.911E+00 0.438E-01 0.429E-03 0.245E+00 0.525E-07 0.497E-07 0.171E-05
|
|
0.451E+00 0.156E-02 -.115E+01 -.332E+00 -.166E-02 0.911E+00 -.438E-01 -.439E-03 0.245E+00 -.898E-08 -.424E-07 0.251E-05
|
|
0.450E+00 -.162E-02 -.854E+00 -.352E+00 0.188E-02 0.936E+00 -.132E+00 0.255E-03 -.811E-01 0.493E-07 0.153E-06 -.319E-05
|
|
-.450E+00 0.122E-02 -.854E+00 0.352E+00 -.157E-02 0.936E+00 0.132E+00 -.117E-03 -.811E-01 -.156E-07 0.232E-06 -.105E-05
|
|
-.451E+00 -.161E-02 -.115E+01 0.332E+00 0.172E-02 0.911E+00 0.438E-01 0.437E-03 0.245E+00 0.992E-08 -.335E-07 0.148E-05
|
|
0.451E+00 0.152E-02 -.115E+01 -.332E+00 -.163E-02 0.911E+00 -.438E-01 -.434E-03 0.245E+00 -.853E-07 0.546E-07 0.260E-05
|
|
0.450E+00 -.171E-02 -.854E+00 -.352E+00 0.197E-02 0.936E+00 -.132E+00 0.253E-03 -.811E-01 0.153E-06 -.527E-07 -.317E-05
|
|
-.450E+00 0.149E-02 -.854E+00 0.352E+00 -.176E-02 0.936E+00 0.132E+00 -.248E-03 -.811E-01 0.307E-07 -.240E-06 -.890E-06
|
|
-.451E+00 -.163E-02 -.115E+01 0.332E+00 0.175E-02 0.911E+00 0.438E-01 0.438E-03 0.245E+00 0.530E-07 0.740E-07 0.162E-05
|
|
0.451E+00 0.141E-02 -.115E+01 -.332E+00 -.151E-02 0.911E+00 -.438E-01 -.439E-03 0.245E+00 0.179E-07 -.112E-06 0.259E-05
|
|
0.450E+00 -.169E-02 -.854E+00 -.352E+00 0.195E-02 0.936E+00 -.132E+00 0.254E-03 -.811E-01 0.120E-07 0.333E-07 -.314E-05
|
|
-.450E+00 0.147E-02 -.854E+00 0.352E+00 -.173E-02 0.936E+00 0.132E+00 -.249E-03 -.811E-01 0.146E-07 0.161E-06 -.106E-05
|
|
-.451E+00 -.773E-03 -.115E+01 0.332E+00 0.890E-03 0.911E+00 0.438E-01 0.307E-03 0.245E+00 0.902E-07 -.246E-07 0.146E-05
|
|
0.451E+00 0.127E-02 -.115E+01 -.332E+00 -.140E-02 0.911E+00 -.438E-01 -.404E-03 0.245E+00 0.704E-07 0.479E-07 0.253E-05
|
|
0.450E+00 -.152E-02 -.854E+00 -.352E+00 0.178E-02 0.936E+00 -.132E+00 0.255E-03 -.811E-01 0.412E-07 -.454E-07 -.320E-05
|
|
-.450E+00 0.201E-02 -.853E+00 0.352E+00 -.225E-02 0.935E+00 0.132E+00 -.259E-03 -.812E-01 -.816E-07 -.194E-06 -.974E-06
|
|
-.451E+00 -.162E-02 -.115E+01 0.332E+00 0.175E-02 0.911E+00 0.438E-01 0.429E-03 0.245E+00 -.120E-07 0.453E-07 0.175E-05
|
|
0.451E+00 0.157E-02 -.115E+01 -.332E+00 -.166E-02 0.911E+00 -.438E-01 -.438E-03 0.245E+00 -.784E-08 0.505E-07 0.256E-05
|
|
0.450E+00 -.173E-02 -.854E+00 -.352E+00 0.197E-02 0.936E+00 -.132E+00 0.281E-03 -.811E-01 0.448E-07 0.390E-07 -.319E-05
|
|
-.450E+00 0.112E-02 -.854E+00 0.352E+00 -.148E-02 0.936E+00 0.132E+00 -.914E-04 -.811E-01 -.728E-07 0.275E-06 -.101E-05
|
|
-.451E+00 -.176E-02 -.115E+01 0.332E+00 0.185E-02 0.911E+00 0.438E-01 0.468E-03 0.245E+00 0.419E-07 -.639E-07 0.148E-05
|
|
0.451E+00 0.137E-02 -.115E+01 -.332E+00 -.150E-02 0.911E+00 -.438E-01 -.403E-03 0.245E+00 0.945E-07 0.635E-07 0.261E-05
|
|
0.450E+00 -.170E-02 -.854E+00 -.352E+00 0.196E-02 0.936E+00 -.132E+00 0.252E-03 -.811E-01 -.603E-07 -.830E-07 -.317E-05
|
|
-.450E+00 0.151E-02 -.854E+00 0.352E+00 -.177E-02 0.936E+00 0.132E+00 -.249E-03 -.811E-01 -.564E-07 -.250E-06 -.959E-06
|
|
-.451E+00 -.162E-02 -.115E+01 0.332E+00 0.174E-02 0.911E+00 0.438E-01 0.439E-03 0.245E+00 -.181E-07 -.257E-07 0.172E-05
|
|
0.451E+00 0.142E-02 -.115E+01 -.332E+00 -.152E-02 0.911E+00 -.438E-01 -.439E-03 0.245E+00 -.994E-08 -.579E-07 0.256E-05
|
|
0.450E+00 -.180E-02 -.854E+00 -.352E+00 0.204E-02 0.936E+00 -.132E+00 0.281E-03 -.811E-01 0.915E-07 0.410E-07 -.319E-05
|
|
-.450E+00 0.137E-02 -.854E+00 0.352E+00 -.165E-02 0.935E+00 0.132E+00 -.224E-03 -.812E-01 -.783E-07 0.180E-06 -.104E-05
|
|
0.475E+00 -.519E-03 0.103E+01 -.571E+00 0.123E-02 -.972E+00 0.107E+00 0.152E-05 -.550E-01 -.402E-06 0.296E-07 -.265E-06
|
|
-.475E+00 0.123E-02 0.102E+01 0.571E+00 -.196E-02 -.972E+00 -.107E+00 -.873E-04 -.550E-01 0.377E-06 -.164E-07 -.127E-05
|
|
-.644E-01 0.146E-02 0.571E+00 0.136E+00 -.103E-02 -.874E+00 -.103E+00 -.625E-03 0.303E+00 0.865E-06 -.515E-07 0.184E-06
|
|
0.644E-01 -.109E-02 0.572E+00 -.136E+00 0.655E-03 -.874E+00 0.103E+00 0.678E-03 0.303E+00 -.841E-06 0.174E-07 0.131E-05
|
|
0.475E+00 -.151E-02 0.103E+01 -.571E+00 0.223E-02 -.972E+00 0.107E+00 0.103E-03 -.550E-01 -.398E-06 0.516E-08 -.251E-06
|
|
-.475E+00 0.138E-02 0.103E+01 0.571E+00 -.212E-02 -.972E+00 -.107E+00 -.759E-04 -.550E-01 0.436E-06 -.110E-07 -.128E-05
|
|
-.642E-01 0.107E-02 0.572E+00 0.135E+00 -.605E-03 -.875E+00 -.103E+00 -.658E-03 0.303E+00 0.839E-06 -.836E-08 0.214E-06
|
|
0.642E-01 -.117E-02 0.571E+00 -.135E+00 0.731E-03 -.874E+00 0.103E+00 0.681E-03 0.303E+00 -.877E-06 0.415E-07 0.129E-05
|
|
0.475E+00 -.148E-02 0.103E+01 -.571E+00 0.221E-02 -.972E+00 0.107E+00 0.894E-04 -.550E-01 -.419E-06 -.103E-08 -.279E-06
|
|
-.475E+00 0.132E-02 0.102E+01 0.571E+00 -.204E-02 -.972E+00 -.107E+00 -.864E-04 -.550E-01 0.380E-06 0.131E-08 -.125E-05
|
|
-.644E-01 0.113E-02 0.572E+00 0.136E+00 -.693E-03 -.874E+00 -.103E+00 -.683E-03 0.303E+00 0.852E-06 -.344E-07 0.198E-06
|
|
0.644E-01 -.133E-02 0.572E+00 -.136E+00 0.902E-03 -.874E+00 0.103E+00 0.672E-03 0.303E+00 -.857E-06 -.232E-07 0.131E-05
|
|
0.475E+00 -.156E-02 0.103E+01 -.571E+00 0.228E-02 -.972E+00 0.107E+00 0.111E-03 -.550E-01 -.386E-06 -.138E-07 -.275E-06
|
|
-.475E+00 0.125E-02 0.103E+01 0.571E+00 -.198E-02 -.972E+00 -.107E+00 -.870E-04 -.550E-01 0.419E-06 -.208E-07 -.126E-05
|
|
-.642E-01 0.119E-02 0.572E+00 0.135E+00 -.769E-03 -.874E+00 -.103E+00 -.674E-03 0.303E+00 0.822E-06 -.160E-07 0.207E-06
|
|
0.642E-01 -.124E-02 0.572E+00 -.135E+00 0.807E-03 -.874E+00 0.103E+00 0.679E-03 0.303E+00 -.886E-06 0.261E-07 0.130E-05
|
|
0.475E+00 -.492E-03 0.103E+01 -.571E+00 0.120E-02 -.972E+00 0.107E+00 0.140E-05 -.550E-01 -.383E-06 0.360E-07 -.274E-06
|
|
-.475E+00 0.126E-02 0.103E+01 0.571E+00 -.199E-02 -.972E+00 -.107E+00 -.875E-04 -.550E-01 0.394E-06 -.113E-07 -.127E-05
|
|
-.641E-01 0.145E-02 0.571E+00 0.135E+00 -.102E-02 -.874E+00 -.103E+00 -.623E-03 0.303E+00 0.820E-06 -.463E-07 0.184E-06
|
|
0.641E-01 -.110E-02 0.572E+00 -.135E+00 0.666E-03 -.874E+00 0.103E+00 0.680E-03 0.303E+00 -.885E-06 0.176E-07 0.132E-05
|
|
0.475E+00 -.151E-02 0.103E+01 -.571E+00 0.223E-02 -.972E+00 0.107E+00 0.104E-03 -.550E-01 -.408E-06 -.157E-07 -.262E-06
|
|
-.475E+00 0.138E-02 0.103E+01 0.571E+00 -.212E-02 -.972E+00 -.107E+00 -.752E-04 -.550E-01 0.364E-06 -.383E-08 -.127E-05
|
|
-.642E-01 0.996E-03 0.572E+00 0.135E+00 -.525E-03 -.874E+00 -.103E+00 -.664E-03 0.303E+00 0.839E-06 -.201E-07 0.241E-06
|
|
0.642E-01 -.124E-02 0.572E+00 -.135E+00 0.811E-03 -.874E+00 0.103E+00 0.674E-03 0.303E+00 -.864E-06 0.356E-07 0.127E-05
|
|
0.475E+00 -.146E-02 0.103E+01 -.571E+00 0.218E-02 -.972E+00 0.107E+00 0.893E-04 -.550E-01 -.386E-06 -.485E-08 -.280E-06
|
|
-.475E+00 0.135E-02 0.102E+01 0.571E+00 -.207E-02 -.972E+00 -.107E+00 -.866E-04 -.550E-01 0.382E-06 0.125E-07 -.126E-05
|
|
-.641E-01 0.112E-02 0.572E+00 0.135E+00 -.684E-03 -.874E+00 -.103E+00 -.681E-03 0.303E+00 0.804E-06 -.479E-07 0.195E-06
|
|
0.641E-01 -.134E-02 0.572E+00 -.135E+00 0.912E-03 -.874E+00 0.103E+00 0.674E-03 0.303E+00 -.889E-06 -.340E-07 0.131E-05
|
|
0.475E+00 -.156E-02 0.103E+01 -.571E+00 0.228E-02 -.972E+00 0.107E+00 0.112E-03 -.550E-01 -.414E-06 -.558E-08 -.288E-06
|
|
-.475E+00 0.125E-02 0.103E+01 0.571E+00 -.198E-02 -.972E+00 -.107E+00 -.864E-04 -.550E-01 0.362E-06 -.617E-08 -.125E-05
|
|
-.642E-01 0.112E-02 0.572E+00 0.135E+00 -.689E-03 -.874E+00 -.103E+00 -.681E-03 0.303E+00 0.828E-06 -.630E-08 0.226E-06
|
|
0.642E-01 -.131E-02 0.572E+00 -.135E+00 0.887E-03 -.874E+00 0.103E+00 0.672E-03 0.303E+00 -.857E-06 0.290E-07 0.129E-05
|
|
0.475E+00 -.490E-03 0.103E+01 -.571E+00 0.120E-02 -.972E+00 0.107E+00 0.137E-05 -.550E-01 -.412E-06 0.529E-07 -.277E-06
|
|
-.475E+00 0.126E-02 0.103E+01 0.571E+00 -.199E-02 -.972E+00 -.107E+00 -.875E-04 -.550E-01 0.383E-06 -.544E-08 -.127E-05
|
|
-.642E-01 0.146E-02 0.571E+00 0.135E+00 -.103E-02 -.874E+00 -.103E+00 -.625E-03 0.303E+00 0.830E-06 -.376E-07 0.201E-06
|
|
0.642E-01 -.109E-02 0.572E+00 -.135E+00 0.656E-03 -.874E+00 0.103E+00 0.678E-03 0.303E+00 -.862E-06 0.223E-07 0.129E-05
|
|
0.475E+00 -.151E-02 0.103E+01 -.571E+00 0.223E-02 -.972E+00 0.107E+00 0.103E-03 -.550E-01 -.369E-06 -.378E-08 -.264E-06
|
|
-.475E+00 0.138E-02 0.103E+01 0.571E+00 -.212E-02 -.972E+00 -.107E+00 -.760E-04 -.550E-01 0.392E-06 -.806E-08 -.126E-05
|
|
-.642E-01 0.992E-03 0.572E+00 0.135E+00 -.521E-03 -.874E+00 -.103E+00 -.664E-03 0.303E+00 0.821E-06 0.223E-08 0.241E-06
|
|
0.642E-01 -.124E-02 0.572E+00 -.135E+00 0.815E-03 -.874E+00 0.103E+00 0.674E-03 0.303E+00 -.869E-06 0.629E-07 0.126E-05
|
|
0.475E+00 -.146E-02 0.103E+01 -.571E+00 0.218E-02 -.972E+00 0.107E+00 0.893E-04 -.550E-01 -.392E-06 -.185E-07 -.273E-06
|
|
-.475E+00 0.135E-02 0.103E+01 0.571E+00 -.208E-02 -.972E+00 -.107E+00 -.866E-04 -.550E-01 0.374E-06 -.647E-08 -.126E-05
|
|
-.642E-01 0.113E-02 0.572E+00 0.135E+00 -.694E-03 -.874E+00 -.103E+00 -.683E-03 0.303E+00 0.863E-06 -.492E-07 0.201E-06
|
|
0.642E-01 -.133E-02 0.572E+00 -.135E+00 0.902E-03 -.874E+00 0.103E+00 0.672E-03 0.303E+00 -.838E-06 -.229E-07 0.130E-05
|
|
0.475E+00 -.156E-02 0.103E+01 -.571E+00 0.228E-02 -.972E+00 0.107E+00 0.111E-03 -.550E-01 -.381E-06 -.365E-08 -.280E-06
|
|
-.475E+00 0.125E-02 0.103E+01 0.571E+00 -.198E-02 -.972E+00 -.107E+00 -.871E-04 -.550E-01 0.410E-06 -.376E-07 -.126E-05
|
|
-.642E-01 0.112E-02 0.572E+00 0.135E+00 -.686E-03 -.874E+00 -.103E+00 -.681E-03 0.303E+00 0.827E-06 -.326E-07 0.225E-06
|
|
0.642E-01 -.132E-02 0.572E+00 -.135E+00 0.890E-03 -.874E+00 0.103E+00 0.672E-03 0.303E+00 -.869E-06 0.107E-07 0.127E-05
|
|
0.475E+00 -.463E-03 0.103E+01 -.571E+00 0.117E-02 -.972E+00 0.107E+00 0.118E-05 -.550E-01 -.396E-06 0.362E-07 -.264E-06
|
|
-.475E+00 0.129E-02 0.103E+01 0.571E+00 -.202E-02 -.972E+00 -.107E+00 -.877E-04 -.550E-01 0.404E-06 0.108E-07 -.128E-05
|
|
-.641E-01 0.147E-02 0.571E+00 0.135E+00 -.104E-02 -.874E+00 -.103E+00 -.627E-03 0.303E+00 0.823E-06 -.406E-07 0.209E-06
|
|
0.641E-01 -.108E-02 0.572E+00 -.135E+00 0.646E-03 -.874E+00 0.103E+00 0.676E-03 0.303E+00 -.865E-06 0.936E-08 0.129E-05
|
|
0.475E+00 -.151E-02 0.102E+01 -.571E+00 0.223E-02 -.972E+00 0.107E+00 0.102E-03 -.550E-01 -.414E-06 0.886E-08 -.260E-06
|
|
-.475E+00 0.138E-02 0.103E+01 0.571E+00 -.211E-02 -.972E+00 -.107E+00 -.767E-04 -.550E-01 0.380E-06 0.933E-08 -.127E-05
|
|
-.642E-01 0.922E-03 0.572E+00 0.135E+00 -.442E-03 -.874E+00 -.103E+00 -.671E-03 0.303E+00 0.836E-06 0.350E-08 0.253E-06
|
|
0.642E-01 -.131E-02 0.572E+00 -.135E+00 0.894E-03 -.874E+00 0.103E+00 0.668E-03 0.303E+00 -.853E-06 0.496E-07 0.126E-05
|
|
0.475E+00 -.143E-02 0.102E+01 -.571E+00 0.215E-02 -.972E+00 0.107E+00 0.891E-04 -.550E-01 -.401E-06 -.192E-07 -.267E-06
|
|
-.475E+00 0.137E-02 0.103E+01 0.571E+00 -.211E-02 -.972E+00 -.107E+00 -.867E-04 -.550E-01 0.422E-06 -.345E-08 -.127E-05
|
|
-.641E-01 0.114E-02 0.572E+00 0.135E+00 -.704E-03 -.874E+00 -.103E+00 -.685E-03 0.303E+00 0.808E-06 -.494E-07 0.215E-06
|
|
0.641E-01 -.132E-02 0.572E+00 -.135E+00 0.892E-03 -.874E+00 0.103E+00 0.670E-03 0.303E+00 -.873E-06 -.329E-07 0.129E-05
|
|
0.475E+00 -.156E-02 0.103E+01 -.571E+00 0.229E-02 -.972E+00 0.107E+00 0.111E-03 -.550E-01 -.406E-06 -.204E-07 -.278E-06
|
|
-.475E+00 0.125E-02 0.103E+01 0.571E+00 -.197E-02 -.972E+00 -.107E+00 -.879E-04 -.550E-01 0.383E-06 -.252E-07 -.125E-05
|
|
-.642E-01 0.105E-02 0.572E+00 0.135E+00 -.606E-03 -.874E+00 -.103E+00 -.687E-03 0.303E+00 0.849E-06 -.220E-07 0.229E-06
|
|
0.642E-01 -.139E-02 0.572E+00 -.135E+00 0.970E-03 -.874E+00 0.103E+00 0.666E-03 0.303E+00 -.844E-06 0.615E-08 0.128E-05
|
|
-----------------------------------------------------------------------------------------------
|
|
0.344E-05 0.756E-04 -.132E+02 0.897E-13 0.209E-12 -.577E-13 -.351E-05 -.762E-04 0.132E+02 -.736E-07 -.746E-07 -.288E-06
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.56402 0.89144 2.52649 -0.075078 0.000403 0.001154
|
|
1.52403 4.45721 7.58139 0.075078 -0.000555 0.001171
|
|
0.00920 0.00000 10.10826 -0.034512 0.000512 0.000723
|
|
12.34300 0.00000 5.05336 0.034512 -0.000503 0.000692
|
|
0.02000 3.56576 2.52649 -0.075103 0.000559 0.001175
|
|
12.33220 1.78289 7.58139 0.075103 -0.000538 0.001167
|
|
1.55323 2.67433 10.10826 -0.034532 0.000508 0.000691
|
|
1.53482 2.67433 5.05336 0.034532 -0.000467 0.000743
|
|
1.56402 6.24009 2.52649 -0.075078 0.000534 0.001163
|
|
1.52403 9.80586 7.58139 0.075078 -0.000556 0.001172
|
|
0.00920 5.34865 10.10826 -0.034512 0.000515 0.000711
|
|
12.34300 5.34865 5.05336 0.034512 -0.000514 0.000711
|
|
0.02000 8.91441 2.52649 -0.075103 0.000559 0.001166
|
|
12.33220 7.13154 7.58139 0.075103 -0.000542 0.001167
|
|
1.55323 8.02298 10.10826 -0.034532 0.000508 0.000703
|
|
1.53482 8.02298 5.05336 0.034532 -0.000516 0.000725
|
|
4.65207 0.89144 2.52649 -0.075050 0.000415 0.001161
|
|
4.61208 4.45721 7.58139 0.075050 -0.000543 0.001164
|
|
3.09725 0.00000 10.10826 -0.034517 0.000511 0.000721
|
|
3.07885 0.00000 5.05336 0.034517 -0.000503 0.000695
|
|
3.10805 3.56576 2.52649 -0.075046 0.000559 0.001178
|
|
3.06805 1.78289 7.58139 0.075046 -0.000539 0.001164
|
|
4.64128 2.67433 10.10826 -0.034516 0.000514 0.000701
|
|
4.62287 2.67433 5.05336 0.034516 -0.000461 0.000732
|
|
4.65207 6.24009 2.52649 -0.075050 0.000546 0.001169
|
|
4.61208 9.80586 7.58139 0.075050 -0.000543 0.001166
|
|
3.09725 5.34865 10.10826 -0.034517 0.000514 0.000709
|
|
3.07885 5.34865 5.05336 0.034517 -0.000515 0.000713
|
|
3.10805 8.91441 2.52649 -0.075046 0.000558 0.001169
|
|
3.06805 7.13154 7.58139 0.075046 -0.000543 0.001165
|
|
4.64128 8.02298 10.10826 -0.034516 0.000515 0.000713
|
|
4.62287 8.02298 5.05336 0.034516 -0.000509 0.000715
|
|
7.74012 0.89144 2.52649 -0.075050 0.000413 0.001157
|
|
7.70013 4.45721 7.58139 0.075050 -0.000545 0.001168
|
|
6.18530 0.00000 10.10826 -0.034516 0.000512 0.000724
|
|
6.16690 0.00000 5.05336 0.034516 -0.000503 0.000693
|
|
6.19610 3.56576 2.52649 -0.075051 0.000559 0.001176
|
|
6.15610 1.78289 7.58139 0.075051 -0.000538 0.001167
|
|
7.72933 2.67433 10.10826 -0.034516 0.000513 0.000701
|
|
7.71092 2.67433 5.05336 0.034516 -0.000462 0.000732
|
|
7.74012 6.24009 2.52649 -0.075050 0.000544 0.001166
|
|
7.70013 9.80586 7.58139 0.075050 -0.000546 0.001169
|
|
6.18530 5.34865 10.10826 -0.034516 0.000515 0.000711
|
|
6.16690 5.34865 5.05336 0.034516 -0.000514 0.000711
|
|
6.19610 8.91441 2.52649 -0.075051 0.000559 0.001166
|
|
6.15610 7.13154 7.58139 0.075051 -0.000542 0.001167
|
|
7.72933 8.02298 10.10826 -0.034516 0.000514 0.000713
|
|
7.71092 8.02298 5.05336 0.034516 -0.000510 0.000715
|
|
10.82817 0.89144 2.52649 -0.075078 0.000425 0.001164
|
|
10.78818 4.45721 7.58139 0.075078 -0.000533 0.001161
|
|
9.27335 0.00000 10.10826 -0.034517 0.000513 0.000726
|
|
9.25495 0.00000 5.05336 0.034517 -0.000502 0.000690
|
|
9.28415 3.56576 2.52649 -0.075046 0.000560 0.001173
|
|
9.24415 1.78289 7.58139 0.075046 -0.000537 0.001170
|
|
10.81738 2.67433 10.10826 -0.034532 0.000520 0.000712
|
|
10.79897 2.67433 5.05336 0.034532 -0.000456 0.000721
|
|
10.82817 6.24009 2.52649 -0.075078 0.000556 0.001172
|
|
10.78818 9.80586 7.58139 0.075078 -0.000533 0.001163
|
|
9.27335 5.34865 10.10826 -0.034517 0.000516 0.000713
|
|
9.25495 5.34865 5.05336 0.034517 -0.000514 0.000708
|
|
9.28415 8.91441 2.52649 -0.075046 0.000560 0.001163
|
|
9.24415 7.13154 7.58139 0.075046 -0.000541 0.001170
|
|
10.81738 8.02298 10.10826 -0.034532 0.000520 0.000724
|
|
10.79897 8.02298 5.05336 0.034532 -0.000504 0.000704
|
|
1.53766 0.89144 4.42750 0.010257 0.000714 -0.002310
|
|
1.55039 4.45721 9.48240 -0.010256 -0.000811 -0.002291
|
|
0.01987 0.00000 1.89353 -0.031858 -0.000199 0.000442
|
|
12.33233 0.00000 6.94843 0.031858 0.000246 0.000419
|
|
12.34584 3.56576 4.42750 0.010208 0.000824 -0.002302
|
|
0.00636 1.78289 9.48240 -0.010208 -0.000812 -0.002299
|
|
1.56390 2.67433 1.89353 -0.031932 -0.000197 0.000393
|
|
1.52415 2.67433 6.94843 0.031932 0.000244 0.000433
|
|
1.53766 6.24009 4.42750 0.010256 0.000820 -0.002309
|
|
1.55039 9.80586 9.48240 -0.010257 -0.000810 -0.002298
|
|
0.01987 5.34865 1.89353 -0.031858 -0.000249 0.000420
|
|
12.33233 5.34865 6.94843 0.031858 0.000244 0.000423
|
|
12.34584 8.91441 4.42750 0.010208 0.000837 -0.002298
|
|
0.00636 7.13154 9.48240 -0.010208 -0.000815 -0.002302
|
|
1.56390 8.02298 1.89353 -0.031932 -0.000250 0.000413
|
|
1.52415 8.02298 6.94843 0.031932 0.000241 0.000430
|
|
4.62571 0.89144 4.42750 0.010250 0.000710 -0.002302
|
|
4.63844 4.45721 9.48240 -0.010250 -0.000815 -0.002298
|
|
3.10792 0.00000 1.89353 -0.031951 -0.000199 0.000440
|
|
3.06818 0.00000 6.94843 0.031951 0.000245 0.000421
|
|
3.08169 3.56576 4.42750 0.010253 0.000823 -0.002304
|
|
3.09441 1.78289 9.48240 -0.010253 -0.000812 -0.002298
|
|
4.65195 2.67433 1.89353 -0.031946 -0.000194 0.000401
|
|
4.61220 2.67433 6.94843 0.031946 0.000247 0.000426
|
|
4.62571 6.24009 4.42750 0.010250 0.000817 -0.002301
|
|
4.63844 9.80586 9.48240 -0.010250 -0.000814 -0.002306
|
|
3.10792 5.34865 1.89353 -0.031951 -0.000249 0.000418
|
|
3.06818 5.34865 6.94843 0.031951 0.000244 0.000425
|
|
3.08169 8.91441 4.42750 0.010253 0.000836 -0.002299
|
|
3.09441 7.13154 9.48240 -0.010253 -0.000816 -0.002300
|
|
4.65195 8.02298 1.89353 -0.031946 -0.000247 0.000420
|
|
4.61220 8.02298 6.94843 0.031946 0.000244 0.000422
|
|
7.71376 0.89144 4.42750 0.010250 0.000710 -0.002301
|
|
7.72649 4.45721 9.48240 -0.010250 -0.000815 -0.002300
|
|
6.19597 0.00000 1.89353 -0.031947 -0.000199 0.000442
|
|
6.15623 0.00000 6.94843 0.031947 0.000246 0.000419
|
|
6.16974 3.56576 4.42750 0.010251 0.000824 -0.002302
|
|
6.18246 1.78289 9.48240 -0.010251 -0.000812 -0.002299
|
|
7.74000 2.67433 1.89353 -0.031946 -0.000194 0.000402
|
|
7.70025 2.67433 6.94843 0.031946 0.000247 0.000425
|
|
7.71376 6.24009 4.42750 0.010250 0.000817 -0.002300
|
|
7.72649 9.80586 9.48240 -0.010250 -0.000814 -0.002307
|
|
6.19597 5.34865 1.89353 -0.031947 -0.000249 0.000420
|
|
6.15623 5.34865 6.94843 0.031947 0.000244 0.000423
|
|
6.16974 8.91441 4.42750 0.010251 0.000837 -0.002298
|
|
6.18246 7.13154 9.48240 -0.010251 -0.000815 -0.002302
|
|
7.74000 8.02298 1.89353 -0.031946 -0.000247 0.000421
|
|
7.70025 8.02298 6.94843 0.031946 0.000244 0.000421
|
|
10.80181 0.89144 4.42750 0.010257 0.000706 -0.002294
|
|
10.81454 4.45721 9.48240 -0.010256 -0.000818 -0.002307
|
|
9.28402 0.00000 1.89353 -0.031951 -0.000198 0.000444
|
|
9.24428 0.00000 6.94843 0.031951 0.000246 0.000417
|
|
9.25779 3.56576 4.42750 0.010253 0.000825 -0.002300
|
|
9.27051 1.78289 9.48240 -0.010253 -0.000811 -0.002301
|
|
10.82805 2.67433 1.89353 -0.031932 -0.000191 0.000409
|
|
10.78830 2.67433 6.94843 0.031932 0.000250 0.000417
|
|
10.80181 6.24009 4.42750 0.010257 0.000813 -0.002293
|
|
10.81454 9.80586 9.48240 -0.010256 -0.000818 -0.002314
|
|
9.28402 5.34865 1.89353 -0.031951 -0.000248 0.000422
|
|
9.24428 5.34865 6.94843 0.031951 0.000245 0.000421
|
|
9.25779 8.91441 4.42750 0.010253 0.000838 -0.002296
|
|
9.27051 7.13154 9.48240 -0.010253 -0.000814 -0.002304
|
|
10.82805 8.02298 1.89353 -0.031932 -0.000244 0.000429
|
|
10.78830 8.02298 6.94843 0.031932 0.000247 0.000414
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.000000 -0.000001 0.006362
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819083 eV
|
|
|
|
energy without entropy= -964.21819083 energy(sigma->0) = -964.21819083
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.2206: real time 0.2208
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
0.50844 -0.39348 -0.00001
|
|
-0.39348 0.58903 -0.00001
|
|
-0.00001 -0.00001 0.41835
|
|
FORCES: max atom, RMS 0.075114 0.044607
|
|
FORCE total and by dimension 0.504676 0.075103
|
|
Stress total and by dimension 1.044099 0.589033
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 520.8354: real time 521.5289
|
|
LRDIAG: cpu time 8.0616: real time 8.0670
|
|
LRDIIS: cpu time 42.6630: real time 42.7442
|
|
--------------------------------------------
|
|
LOOP: cpu time 571.5602: real time 572.3403
|
|
|
|
free energy TOTEN = -2651.04745805 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 555.8228: real time 556.7083
|
|
LRDIAG: cpu time 8.0972: real time 8.1084
|
|
LRDIIS: cpu time 27.4102: real time 27.4511
|
|
--------------------------------------------
|
|
LOOP: cpu time 591.3302: real time 592.2677
|
|
|
|
free energy TOTEN = -1864.33292902 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 547.3496: real time 548.0173
|
|
LRDIAG: cpu time 5.4503: real time 5.4492
|
|
LRDIIS: cpu time 28.2765: real time 28.2975
|
|
--------------------------------------------
|
|
LOOP: cpu time 581.0763: real time 581.7639
|
|
|
|
free energy TOTEN = -1868.58312863 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4708: real time 5.4684
|
|
LRDIIS: cpu time 29.4181: real time 29.4518
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.8890: real time 34.9203
|
|
|
|
free energy TOTEN = -1868.79576276 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4445: real time 5.4425
|
|
LRDIIS: cpu time 30.2861: real time 30.3121
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.7305: real time 35.7546
|
|
|
|
free energy TOTEN = -1868.82912862 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4466: real time 5.4442
|
|
LRDIIS: cpu time 32.7925: real time 32.8178
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.2390: real time 38.2619
|
|
|
|
free energy TOTEN = -1868.83390353 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4615: real time 5.4679
|
|
LRDIIS: cpu time 34.9799: real time 35.0220
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.4413: real time 40.4898
|
|
|
|
free energy TOTEN = -1868.83287254 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4538: real time 5.4524
|
|
LRDIIS: cpu time 36.7336: real time 36.7746
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.1875: real time 42.2271
|
|
|
|
free energy TOTEN = -1868.82856143 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4619: real time 5.4620
|
|
LRDIIS: cpu time 37.9017: real time 37.9628
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.3634: real time 43.4247
|
|
|
|
free energy TOTEN = -1868.83091095 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 552.3656: real time 552.5587
|
|
LRDIAG: cpu time 8.1153: real time 8.1135
|
|
LRDIIS: cpu time 43.0569: real time 43.0754
|
|
--------------------------------------------
|
|
LOOP: cpu time 603.5380: real time 603.7477
|
|
|
|
free energy TOTEN = -2640.67287192 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 553.0482: real time 553.5895
|
|
LRDIAG: cpu time 8.0802: real time 8.0838
|
|
LRDIIS: cpu time 27.3869: real time 27.4269
|
|
--------------------------------------------
|
|
LOOP: cpu time 588.5153: real time 589.1002
|
|
|
|
free energy TOTEN = -1861.22622505 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 557.8635: real time 558.5391
|
|
LRDIAG: cpu time 5.5947: real time 5.5986
|
|
LRDIIS: cpu time 28.1699: real time 28.2187
|
|
--------------------------------------------
|
|
LOOP: cpu time 591.6282: real time 592.3565
|
|
|
|
free energy TOTEN = -1865.07215325 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.3340: real time 5.3377
|
|
LRDIIS: cpu time 29.3271: real time 29.3809
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.6611: real time 34.7186
|
|
|
|
free energy TOTEN = -1865.21469342 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.6971: real time 5.6992
|
|
LRDIIS: cpu time 30.6782: real time 30.7323
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.3754: real time 36.4316
|
|
|
|
free energy TOTEN = -1865.21239734 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.6421: real time 5.6455
|
|
LRDIIS: cpu time 32.7905: real time 32.8502
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.4326: real time 38.4956
|
|
|
|
free energy TOTEN = -1865.21155188 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.5306: real time 5.5338
|
|
LRDIIS: cpu time 35.3008: real time 35.3603
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.8312: real time 40.8940
|
|
|
|
free energy TOTEN = -1865.21264230 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.6612: real time 5.6732
|
|
LRDIIS: cpu time 40.1028: real time 40.2730
|
|
--------------------------------------------
|
|
LOOP: cpu time 45.7641: real time 45.9463
|
|
|
|
free energy TOTEN = -1865.21364866 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.3642: real time 5.3631
|
|
LRDIIS: cpu time 38.2186: real time 38.2541
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.5828: real time 43.6173
|
|
|
|
free energy TOTEN = -1865.21339939 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 565.4837: real time 565.8258
|
|
LRDIAG: cpu time 8.0833: real time 8.0822
|
|
LRDIIS: cpu time 43.8282: real time 43.8637
|
|
--------------------------------------------
|
|
LOOP: cpu time 617.3954: real time 617.7719
|
|
|
|
free energy TOTEN = -2792.74931091 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 555.3282: real time 555.7755
|
|
LRDIAG: cpu time 8.0068: real time 8.0175
|
|
LRDIIS: cpu time 27.3698: real time 27.4271
|
|
--------------------------------------------
|
|
LOOP: cpu time 590.7049: real time 591.2202
|
|
|
|
free energy TOTEN = -1855.73864916 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 545.8302: real time 546.9273
|
|
LRDIAG: cpu time 5.4349: real time 5.4367
|
|
LRDIIS: cpu time 28.4783: real time 28.5382
|
|
--------------------------------------------
|
|
LOOP: cpu time 579.7433: real time 580.9020
|
|
|
|
free energy TOTEN = -1859.16461381 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.5948: real time 5.6243
|
|
LRDIIS: cpu time 29.5024: real time 29.5385
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.0972: real time 35.1628
|
|
|
|
free energy TOTEN = -1859.29919812 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.9083: real time 5.9089
|
|
LRDIIS: cpu time 30.4997: real time 30.5541
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.4080: real time 36.4631
|
|
|
|
free energy TOTEN = -1859.33510950 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.6786: real time 5.6800
|
|
LRDIIS: cpu time 32.9945: real time 33.0457
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.6734: real time 38.7260
|
|
|
|
free energy TOTEN = -1859.30841258 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.7213: real time 5.7232
|
|
LRDIIS: cpu time 34.8704: real time 34.9245
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.5913: real time 40.6474
|
|
|
|
free energy TOTEN = -1859.31629507 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.5338: real time 5.5511
|
|
LRDIIS: cpu time 35.9299: real time 36.0282
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.4637: real time 41.5793
|
|
|
|
free energy TOTEN = -1859.30898822 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.8379: real time 5.8379
|
|
LRDIIS: cpu time 37.4740: real time 37.5332
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.3119: real time 43.3711
|
|
|
|
free energy TOTEN = -1859.31163944 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2156: real time 4.2216
|
|
HAMIL1: cpu time 12.3964: real time 12.4074
|
|
LRDIAG: cpu time 5.9466: real time 5.9500
|
|
LRDIIS: cpu time 31.2221: real time 31.2696
|
|
LRDIAG: cpu time 8.4099: real time 8.4152
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.1909: real time 62.2642
|
|
|
|
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 = -22.48006589
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48006589 eV
|
|
|
|
energy without entropy = -22.48006589
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8931: real time 4.8995
|
|
HAMIL1: cpu time 12.2146: real time 12.2281
|
|
LRDIAG: cpu time 5.6669: real time 5.6704
|
|
LRDIIS: cpu time 28.0037: real time 28.0460
|
|
LRDIAG: cpu time 7.6857: real time 7.6899
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.4643: real time 58.5342
|
|
|
|
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 = -23.07183030
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07183030 eV
|
|
|
|
energy without entropy = -23.07183030
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1170: real time 4.1234
|
|
HAMIL1: cpu time 12.3709: real time 12.3833
|
|
LRDIAG: cpu time 5.7977: real time 5.8010
|
|
LRDIIS: cpu time 28.5371: real time 28.5813
|
|
LRDIAG: cpu time 5.6332: real time 5.6370
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.4563: real time 56.5262
|
|
|
|
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 = -23.08112103
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08112103 eV
|
|
|
|
energy without entropy = -23.08112103
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1608: real time 4.1660
|
|
HAMIL1: cpu time 12.2298: real time 12.2456
|
|
LRDIAG: cpu time 5.6630: real time 5.6683
|
|
LRDIIS: cpu time 29.0054: real time 29.0642
|
|
LRDIAG: cpu time 5.3774: real time 5.3833
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.4367: real time 56.5275
|
|
|
|
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 = -23.08153628
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08153628 eV
|
|
|
|
energy without entropy = -23.08153628
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0969: real time 4.1060
|
|
HAMIL1: cpu time 12.6141: real time 12.6310
|
|
LRDIAG: cpu time 6.0004: real time 6.0052
|
|
LRDIIS: cpu time 29.7870: real time 29.8389
|
|
LRDIAG: cpu time 5.5185: real time 5.5200
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.0171: real time 58.1013
|
|
|
|
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 = -23.08156403
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08156403 eV
|
|
|
|
energy without entropy = -23.08156403
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0005: real time 4.0049
|
|
HAMIL1: cpu time 12.2130: real time 12.2241
|
|
LRDIAG: cpu time 5.8292: real time 5.8347
|
|
LRDIIS: cpu time 30.8256: real time 30.8959
|
|
LRDIAG: cpu time 5.5271: real time 5.5325
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.3957: real time 58.4925
|
|
|
|
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 = -23.08156673
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08156673 eV
|
|
|
|
energy without entropy = -23.08156673
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7061: real time 3.7120
|
|
HAMIL1: cpu time 12.2797: real time 12.3042
|
|
LRDIAG: cpu time 5.6690: real time 5.6743
|
|
LRDIIS: cpu time 31.9926: real time 32.0435
|
|
LRDIAG: cpu time 5.4553: real time 5.4588
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.1029: real time 59.1930
|
|
|
|
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 = -23.08156751
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08156751 eV
|
|
|
|
energy without entropy = -23.08156751
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4018: real time 4.4078
|
|
HAMIL1: cpu time 12.2970: real time 12.3143
|
|
LRDIAG: cpu time 5.6839: real time 5.6886
|
|
LRDIIS: cpu time 32.5176: real time 32.5853
|
|
LRDIAG: cpu time 5.4570: real time 5.4604
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.3575: real time 60.4566
|
|
|
|
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 = -23.08156989
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08156989 eV
|
|
|
|
energy without entropy = -23.08156989
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.161 -0.016 0.000
|
|
dielectric tensor component 1 : 7.253 -0.002 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2260: real time 4.2329
|
|
HAMIL1: cpu time 12.0974: real time 12.1232
|
|
LRDIAG: cpu time 5.6757: real time 5.6846
|
|
LRDIIS: cpu time 31.6324: real time 31.7001
|
|
LRDIAG: cpu time 7.9463: real time 7.9543
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.5780: real time 61.6953
|
|
|
|
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 = -22.47095560
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47095560 eV
|
|
|
|
energy without entropy = -22.47095560
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1593: real time 4.1651
|
|
HAMIL1: cpu time 12.1452: real time 12.1647
|
|
LRDIAG: cpu time 5.8834: real time 5.8941
|
|
LRDIIS: cpu time 28.0670: real time 28.1285
|
|
LRDIAG: cpu time 7.9423: real time 7.9518
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.1973: real time 58.3044
|
|
|
|
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 = -23.05524194
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05524194 eV
|
|
|
|
energy without entropy = -23.05524194
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1574: real time 4.1660
|
|
HAMIL1: cpu time 12.4473: real time 12.4654
|
|
LRDIAG: cpu time 6.3968: real time 6.4029
|
|
LRDIIS: cpu time 28.5481: real time 28.5973
|
|
LRDIAG: cpu time 5.3671: real time 5.3789
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.9169: real time 57.0107
|
|
|
|
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 = -23.06439863
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06439863 eV
|
|
|
|
energy without entropy = -23.06439863
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2501: real time 4.2568
|
|
HAMIL1: cpu time 12.1852: real time 12.2042
|
|
LRDIAG: cpu time 5.7614: real time 5.7684
|
|
LRDIIS: cpu time 29.0742: real time 29.1406
|
|
LRDIAG: cpu time 5.3716: real time 5.3788
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.6428: real time 56.7489
|
|
|
|
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 = -23.06481123
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06481123 eV
|
|
|
|
energy without entropy = -23.06481123
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1222: real time 4.1296
|
|
HAMIL1: cpu time 12.1788: real time 12.2061
|
|
LRDIAG: cpu time 5.7608: real time 5.7683
|
|
LRDIIS: cpu time 29.7817: real time 29.8664
|
|
LRDIAG: cpu time 5.3569: real time 5.3612
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.2006: real time 57.3318
|
|
|
|
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 = -23.06484003
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06484003 eV
|
|
|
|
energy without entropy = -23.06484003
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1572: real time 4.1639
|
|
HAMIL1: cpu time 12.2206: real time 12.2483
|
|
LRDIAG: cpu time 5.7640: real time 5.7706
|
|
LRDIIS: cpu time 31.0144: real time 31.1138
|
|
LRDIAG: cpu time 5.4103: real time 5.4206
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.5669: real time 58.7174
|
|
|
|
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 = -23.06484369
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06484369 eV
|
|
|
|
energy without entropy = -23.06484369
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.4417: real time 3.4491
|
|
HAMIL1: cpu time 12.3620: real time 12.3753
|
|
LRDIAG: cpu time 5.7733: real time 5.7946
|
|
LRDIIS: cpu time 31.9104: real time 31.9898
|
|
LRDIAG: cpu time 5.3500: real time 5.3665
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.8377: real time 58.9756
|
|
|
|
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 = -23.06484686
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06484686 eV
|
|
|
|
energy without entropy = -23.06484686
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7892: real time 3.7927
|
|
HAMIL1: cpu time 11.9682: real time 11.9798
|
|
LRDIAG: cpu time 5.8198: real time 5.8237
|
|
LRDIIS: cpu time 32.8000: real time 32.8724
|
|
LRDIAG: cpu time 5.3609: real time 5.3656
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.7384: real time 59.8346
|
|
|
|
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 = -23.06484846
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06484846 eV
|
|
|
|
energy without entropy = -23.06484846
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.016 46.128 -0.000
|
|
dielectric tensor component 2 : -0.002 7.248 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3605: real time 4.3651
|
|
HAMIL1: cpu time 12.3137: real time 12.3293
|
|
LRDIAG: cpu time 5.7547: real time 5.7584
|
|
LRDIIS: cpu time 32.1838: real time 32.2495
|
|
LRDIAG: cpu time 7.5857: real time 7.6081
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.1986: real time 62.3106
|
|
|
|
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 = -23.42172368
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42172368 eV
|
|
|
|
energy without entropy = -23.42172368
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3411: real time 4.3460
|
|
HAMIL1: cpu time 12.3225: real time 12.3365
|
|
LRDIAG: cpu time 5.7495: real time 5.7533
|
|
LRDIIS: cpu time 28.0379: real time 28.1001
|
|
LRDIAG: cpu time 8.0364: real time 8.0413
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.4876: real time 58.5773
|
|
|
|
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 = -24.13950699
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13950699 eV
|
|
|
|
energy without entropy = -24.13950699
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3446: real time 4.3692
|
|
HAMIL1: cpu time 12.3286: real time 12.3419
|
|
LRDIAG: cpu time 5.7638: real time 5.7681
|
|
LRDIIS: cpu time 28.4102: real time 28.4842
|
|
LRDIAG: cpu time 5.1883: real time 5.1904
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.0357: real time 56.1540
|
|
|
|
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 = -24.15041549
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15041549 eV
|
|
|
|
energy without entropy = -24.15041549
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8244: real time 3.8288
|
|
HAMIL1: cpu time 12.2954: real time 12.3259
|
|
LRDIAG: cpu time 6.0056: real time 6.0094
|
|
LRDIIS: cpu time 29.1029: real time 29.1480
|
|
LRDIAG: cpu time 5.5493: real time 5.5513
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.7779: real time 56.8637
|
|
|
|
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 = -24.15084877
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15084877 eV
|
|
|
|
energy without entropy = -24.15084877
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2795: real time 4.2843
|
|
HAMIL1: cpu time 12.0577: real time 12.0700
|
|
LRDIAG: cpu time 5.9115: real time 5.9145
|
|
LRDIIS: cpu time 29.8957: real time 29.9475
|
|
LRDIAG: cpu time 5.6095: real time 5.6216
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.7541: real time 57.8381
|
|
|
|
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 = -24.15087412
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15087412 eV
|
|
|
|
energy without entropy = -24.15087412
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9451: real time 4.9493
|
|
HAMIL1: cpu time 12.6896: real time 12.7002
|
|
LRDIAG: cpu time 6.0828: real time 6.0851
|
|
LRDIIS: cpu time 30.6079: real time 30.6588
|
|
LRDIAG: cpu time 5.6371: real time 5.6392
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.9628: real time 60.0328
|
|
|
|
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 = -24.15087911
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15087911 eV
|
|
|
|
energy without entropy = -24.15087911
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8990: real time 3.9119
|
|
HAMIL1: cpu time 12.0720: real time 12.0821
|
|
LRDIAG: cpu time 6.0729: real time 6.0769
|
|
LRDIIS: cpu time 31.7775: real time 31.8256
|
|
LRDIAG: cpu time 5.6749: real time 5.6782
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.4965: real time 59.5750
|
|
|
|
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 = -24.15088201
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15088201 eV
|
|
|
|
energy without entropy = -24.15088201
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6671: real time 4.6704
|
|
HAMIL1: cpu time 11.9394: real time 11.9626
|
|
LRDIAG: cpu time 5.7321: real time 5.7375
|
|
LRDIIS: cpu time 31.9102: real time 31.9746
|
|
LRDIAG: cpu time 5.3896: real time 5.3991
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.6386: real time 59.7445
|
|
|
|
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 = -24.15088470
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15088470 eV
|
|
|
|
energy without entropy = -24.15088470
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.298
|
|
dielectric tensor component 3 : 0.000 -0.000 7.542
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.252890 -0.002139 0.000007
|
|
-0.002140 7.248352 -0.000058
|
|
0.000002 -0.000030 7.542348
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1483: real time 5.1599
|
|
HAMIL1: cpu time 13.9304: real time 13.9751
|
|
LRDIAG: cpu time 6.1435: real time 6.1670
|
|
LRDIIS: cpu time 33.6424: real time 33.7270
|
|
LRDIAG: cpu time 7.8651: real time 7.8731
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.7301: real time 66.9024
|
|
|
|
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 = -22.48006589
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48006589 eV
|
|
|
|
energy without entropy = -22.48006589
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9813: real time 3.9863
|
|
HAMIL1: cpu time 12.5969: real time 12.6220
|
|
LRDIAG: cpu time 5.7092: real time 5.7195
|
|
LRDIIS: cpu time 28.1117: real time 28.1615
|
|
LRDIAG: cpu time 8.3802: real time 8.3843
|
|
MIXING: cpu time 0.0863: real time 0.0863
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.0324: real time 64.1290
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69592E+00 rms(broyden)= 0.69581E+00
|
|
rms(prec ) = 0.82039E+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 = -23.07183030
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07183030 eV
|
|
|
|
energy without entropy = -23.07183030
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0508: real time 4.0571
|
|
HAMIL1: cpu time 12.1061: real time 12.1216
|
|
LRDIAG: cpu time 6.1128: real time 6.1167
|
|
LRDIIS: cpu time 28.2326: real time 28.2771
|
|
LRDIAG: cpu time 5.3574: real time 5.3607
|
|
MIXING: cpu time 0.0534: real time 0.0533
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.9440: real time 61.0198
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41095E+00 rms(broyden)= 0.41095E+00
|
|
rms(prec ) = 0.47818E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3586
|
|
2.3586
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43845030
|
|
-V(xc)+E(xc) XCENC = 0.25237679
|
|
PAW double counting = 1.95153567 -1.94937703
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23760732
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.42152220 eV
|
|
|
|
energy without entropy = -22.42152220
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1892: real time 4.1950
|
|
HAMIL1: cpu time 12.5128: real time 12.5324
|
|
LRDIAG: cpu time 5.6951: real time 5.7000
|
|
LRDIIS: cpu time 28.5018: real time 28.5474
|
|
LRDIAG: cpu time 5.4096: real time 5.4138
|
|
MIXING: cpu time 0.0619: real time 0.0621
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.2520: real time 61.3365
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64128E-01 rms(broyden)= 0.64126E-01
|
|
rms(prec ) = 0.72858E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2172
|
|
2.0583 2.3762
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33000925
|
|
-V(xc)+E(xc) XCENC = 1.41693011
|
|
PAW double counting = 10.44243996 -10.42912028
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.43054695
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.33030641 eV
|
|
|
|
energy without entropy = -22.33030641
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.4911: real time 3.4963
|
|
HAMIL1: cpu time 12.1632: real time 12.1799
|
|
LRDIAG: cpu time 5.7181: real time 5.7257
|
|
LRDIIS: cpu time 28.9644: real time 29.0437
|
|
LRDIAG: cpu time 5.3848: real time 5.3894
|
|
MIXING: cpu time 0.0570: real time 0.0571
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.6114: real time 60.7300
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.77433E-02 rms(broyden)= 0.77422E-02
|
|
rms(prec ) = 0.84644E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0203
|
|
1.4935 2.4729 2.0944
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40557612
|
|
-V(xc)+E(xc) XCENC = 1.54779176
|
|
PAW double counting = 10.35487612 -10.33939847
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52396820
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36627492 eV
|
|
|
|
energy without entropy = -22.36627492
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.6698: real time 3.6771
|
|
HAMIL1: cpu time 12.0343: real time 12.0594
|
|
LRDIAG: cpu time 5.7705: real time 5.7791
|
|
LRDIIS: cpu time 29.7182: real time 29.7824
|
|
LRDIAG: cpu time 5.3580: real time 5.3623
|
|
MIXING: cpu time 0.0663: real time 0.0666
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.3847: real time 61.4991
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37073E-02 rms(broyden)= 0.37070E-02
|
|
rms(prec ) = 0.39797E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0935
|
|
1.0502 1.8568 2.9559 2.5110
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41871102
|
|
-V(xc)+E(xc) XCENC = 1.56203086
|
|
PAW double counting = 10.15288451 -10.13744086
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53021863
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37145514 eV
|
|
|
|
energy without entropy = -22.37145514
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1154: real time 4.1234
|
|
HAMIL1: cpu time 12.2224: real time 12.2451
|
|
LRDIAG: cpu time 6.1615: real time 6.1730
|
|
LRDIIS: cpu time 29.6829: real time 29.7364
|
|
LRDIAG: cpu time 5.3607: real time 5.3648
|
|
MIXING: cpu time 0.0449: real time 0.0450
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.3821: real time 62.4858
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.72045E-03 rms(broyden)= 0.72033E-03
|
|
rms(prec ) = 0.86574E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8743
|
|
2.8154 2.4271 1.9879 0.9491 1.1919
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42179805
|
|
-V(xc)+E(xc) XCENC = 1.56812985
|
|
PAW double counting = 9.95834126 -9.94298891
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53644707
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37476292 eV
|
|
|
|
energy without entropy = -22.37476292
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.4484: real time 3.4544
|
|
HAMIL1: cpu time 12.1983: real time 12.2138
|
|
LRDIAG: cpu time 5.8610: real time 5.8843
|
|
LRDIIS: cpu time 30.3168: real time 30.4040
|
|
LRDIAG: cpu time 5.3543: real time 5.3622
|
|
MIXING: cpu time 0.0420: real time 0.0422
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.9683: real time 62.1151
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.22519E-03 rms(broyden)= 0.22515E-03
|
|
rms(prec ) = 0.26571E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7923
|
|
2.8881 2.4514 1.9413 1.5606 0.9560 0.9560
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42470361
|
|
-V(xc)+E(xc) XCENC = 1.56907870
|
|
PAW double counting = 9.97842717 -9.96306903
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53444003
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37470680 eV
|
|
|
|
energy without entropy = -22.37470680
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4339: real time 4.4426
|
|
HAMIL1: cpu time 12.2828: real time 12.3066
|
|
LRDIAG: cpu time 5.7985: real time 5.8217
|
|
LRDIIS: cpu time 31.2446: real time 31.3087
|
|
LRDIAG: cpu time 5.3494: real time 5.3753
|
|
MIXING: cpu time 0.0509: real time 0.0509
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.9979: real time 64.1470
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.74874E-04 rms(broyden)= 0.74865E-04
|
|
rms(prec ) = 0.81056E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8222
|
|
2.8704 2.4799 2.2477 1.8699 1.3302 1.0188 0.9389
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42425437
|
|
-V(xc)+E(xc) XCENC = 1.56904093
|
|
PAW double counting = 9.97691405 -9.96155058
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53492718
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37477715 eV
|
|
|
|
energy without entropy = -22.37477715
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4665: real time 4.4731
|
|
HAMIL1: cpu time 12.3064: real time 12.3261
|
|
LRDIAG: cpu time 5.7703: real time 5.7800
|
|
LRDIIS: cpu time 33.6593: real time 33.7877
|
|
LRDIAG: cpu time 5.4493: real time 5.4572
|
|
MIXING: cpu time 0.0625: real time 0.0627
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.7764: real time 66.9608
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.22104E-04 rms(broyden)= 0.22103E-04
|
|
rms(prec ) = 0.24979E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7577
|
|
2.9013 2.5053 2.4162 1.9693 0.9660 0.9660 1.1689 1.1689
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42420731
|
|
-V(xc)+E(xc) XCENC = 1.56901793
|
|
PAW double counting = 9.97910266 -9.96373626
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53496534
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37478833 eV
|
|
|
|
energy without entropy = -22.37478833
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4929: real time 4.5035
|
|
HAMIL1: cpu time 12.3258: real time 12.3472
|
|
LRDIAG: cpu time 5.7387: real time 5.7744
|
|
LRDIIS: cpu time 35.2625: real time 35.3345
|
|
LRDIAG: cpu time 5.4474: real time 5.4514
|
|
MIXING: cpu time 0.0511: real time 0.0512
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.1631: real time 68.3124
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.85678E-05 rms(broyden)= 0.85668E-05
|
|
rms(prec ) = 0.98552E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7639
|
|
2.8982 2.6097 2.4706 1.9956 1.8519 1.0994 1.0994 0.9407 0.9101
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42418930
|
|
-V(xc)+E(xc) XCENC = 1.56902716
|
|
PAW double counting = 9.97978793 -9.96442040
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53499744
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37479204 eV
|
|
|
|
energy without entropy = -22.37479204
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3943: real time 4.4046
|
|
HAMIL1: cpu time 12.1540: real time 12.1706
|
|
LRDIAG: cpu time 5.5321: real time 5.5377
|
|
LRDIIS: cpu time 36.7213: real time 36.7992
|
|
LRDIAG: cpu time 5.4459: real time 5.4514
|
|
MIXING: cpu time 0.0479: real time 0.0480
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.0900: real time 69.2125
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18037E-05 rms(broyden)= 0.18032E-05
|
|
rms(prec ) = 0.20285E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7111
|
|
2.9196 2.7098 2.4500 2.1198 1.8869 1.2354 1.0894 0.9296 0.8851 0.8851
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42419827
|
|
-V(xc)+E(xc) XCENC = 1.56902963
|
|
PAW double counting = 9.97998807 -9.96462064
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53499183
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37479304 eV
|
|
|
|
energy without entropy = -22.37479304
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1070: real time 4.1136
|
|
HAMIL1: cpu time 12.1302: real time 12.1462
|
|
LRDIAG: cpu time 5.7308: real time 5.7374
|
|
LRDIIS: cpu time 37.9510: real time 38.0284
|
|
LRDIAG: cpu time 5.3634: real time 5.3683
|
|
MIXING: cpu time 0.0607: real time 0.0608
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.1995: real time 70.3164
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11558E-05 rms(broyden)= 0.11555E-05
|
|
rms(prec ) = 0.13348E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6388
|
|
2.9205 2.7088 2.4445 2.1379 1.9001 1.1864 1.1864 0.9348 0.9348 0.9149
|
|
0.7575
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42419727
|
|
-V(xc)+E(xc) XCENC = 1.56902910
|
|
PAW double counting = 9.98001841 -9.96465098
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53499236
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37479311 eV
|
|
|
|
energy without entropy = -22.37479311
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1220: real time 4.1277
|
|
HAMIL1: cpu time 12.2798: real time 12.2998
|
|
LRDIAG: cpu time 5.7809: real time 5.7864
|
|
LRDIIS: cpu time 38.3414: real time 38.4118
|
|
LRDIAG: cpu time 5.4434: real time 5.4483
|
|
MIXING: cpu time 0.0757: real time 0.0759
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.8712: real time 70.9823
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65741E-06 rms(broyden)= 0.65731E-06
|
|
rms(prec ) = 0.70576E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5761
|
|
2.9264 2.7098 2.4394 2.1499 1.8927 1.2498 1.2498 0.9854 0.9854 0.9188
|
|
0.8418 0.5636
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42419820
|
|
-V(xc)+E(xc) XCENC = 1.56902919
|
|
PAW double counting = 9.98000451 -9.96463712
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53499147
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37479309 eV
|
|
|
|
energy without entropy = -22.37479309
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.350 -0.011 0.000
|
|
dielectric tensor component 1 : 7.008 -0.002 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0319: real time 0.0320
|
|
FORNL : cpu time 15.5757: real time 15.5772
|
|
STRESS: cpu time 24.8088: real time 24.8487
|
|
FORCOR: cpu time 0.0739: real time 0.0740
|
|
OFIELD: cpu time 0.0119: real time 0.0119
|
|
FORLOC: cpu time 0.0369: real time 0.0370
|
|
FORNL : cpu time 15.6261: real time 15.6282
|
|
STRESS: cpu time 24.7876: real time 24.8335
|
|
FORCOR: cpu time 0.0713: real time 0.0714
|
|
OFIELD: cpu time 0.0086: real time 0.0087
|
|
FORNLD: cpu time 793.4543: real time 794.7700
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00067 -0.00036 48.53699 ( -0.00002 0.00001 1.91250)
|
|
-0.00029 0.00124 -0.06387 ( 0.00001 -0.00002 0.00085)
|
|
48.53699 -0.06395 -0.00042 ( 1.91250 0.00085 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00001 -0.00000 0.58213
|
|
-0.00000 0.00001 -0.00077
|
|
0.58213 -0.00077 -0.00000
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.56402 0.89144 2.52649 2.67011 -0.00034 -0.00500 ( 0.21283 4.00000)
|
|
1.52403 4.45721 7.58139 2.67016 -0.00041 0.00502 ( 0.21283 4.00000)
|
|
0.00920 0.00000 10.10826 2.67765 -0.00304 -0.00048 ( 0.21277 4.00000)
|
|
12.34300 0.00000 5.05336 2.67753 -0.00307 0.00032 ( 0.21277 4.00000)
|
|
0.02000 3.56576 2.52649 2.67009 -0.00028 -0.00494 ( 0.21283 4.00000)
|
|
12.33220 1.78289 7.58139 2.67011 -0.00021 0.00489 ( 0.21283 4.00000)
|
|
1.55323 2.67433 10.10826 2.67763 -0.00285 -0.00038 ( 0.21277 4.00000)
|
|
1.53482 2.67433 5.05336 2.67775 -0.00295 0.00043 ( 0.21277 4.00000)
|
|
1.56402 6.24009 2.52649 2.67005 -0.00031 -0.00500 ( 0.21283 4.00000)
|
|
1.52403 9.80586 7.58139 2.67023 -0.00031 0.00506 ( 0.21283 4.00000)
|
|
0.00920 5.34865 10.10826 2.67759 -0.00303 -0.00030 ( 0.21277 4.00000)
|
|
12.34300 5.34865 5.05336 2.67772 -0.00302 0.00041 ( 0.21277 4.00000)
|
|
0.02000 8.91441 2.52649 2.67007 -0.00041 -0.00499 ( 0.21283 4.00000)
|
|
12.33220 7.13154 7.58139 2.67010 -0.00036 0.00487 ( 0.21283 4.00000)
|
|
1.55323 8.02298 10.10826 2.67772 -0.00305 -0.00039 ( 0.21277 4.00000)
|
|
1.53482 8.02298 5.05336 2.67763 -0.00306 0.00028 ( 0.21277 4.00000)
|
|
4.65207 0.89144 2.52649 2.67004 -0.00039 -0.00489 ( 0.21283 4.00000)
|
|
4.61208 4.45721 7.58139 2.67015 -0.00036 0.00497 ( 0.21283 4.00000)
|
|
3.09725 0.00000 10.10826 2.67766 -0.00300 -0.00034 ( 0.21277 4.00000)
|
|
3.07885 0.00000 5.05336 2.67774 -0.00310 0.00041 ( 0.21277 4.00000)
|
|
3.10805 3.56576 2.52649 2.67011 -0.00028 -0.00496 ( 0.21283 4.00000)
|
|
3.06805 1.78289 7.58139 2.67008 -0.00028 0.00488 ( 0.21283 4.00000)
|
|
4.64128 2.67433 10.10826 2.67763 -0.00295 -0.00047 ( 0.21277 4.00000)
|
|
4.62287 2.67433 5.05336 2.67764 -0.00297 0.00040 ( 0.21277 4.00000)
|
|
4.65207 6.24009 2.52649 2.67010 -0.00038 -0.00501 ( 0.21283 4.00000)
|
|
4.61208 9.80586 7.58139 2.67011 -0.00032 0.00508 ( 0.21283 4.00000)
|
|
3.09725 5.34865 10.10826 2.67765 -0.00311 -0.00035 ( 0.21277 4.00000)
|
|
3.07885 5.34865 5.05336 2.67768 -0.00299 0.00041 ( 0.21277 4.00000)
|
|
3.10805 8.91441 2.52649 2.67010 -0.00037 -0.00501 ( 0.21283 4.00000)
|
|
3.06805 7.13154 7.58139 2.67021 -0.00039 0.00499 ( 0.21283 4.00000)
|
|
4.64128 8.02298 10.10826 2.67762 -0.00297 -0.00043 ( 0.21277 4.00000)
|
|
4.62287 8.02298 5.05336 2.67769 -0.00299 0.00038 ( 0.21277 4.00000)
|
|
7.74012 0.89144 2.52649 2.67008 -0.00039 -0.00496 ( 0.21283 4.00000)
|
|
7.70013 4.45721 7.58139 2.67010 -0.00037 0.00500 ( 0.21283 4.00000)
|
|
6.18530 0.00000 10.10826 2.67762 -0.00304 -0.00041 ( 0.21277 4.00000)
|
|
6.16690 0.00000 5.05336 2.67760 -0.00303 0.00041 ( 0.21277 4.00000)
|
|
6.19610 3.56576 2.52649 2.67019 -0.00030 -0.00492 ( 0.21283 4.00000)
|
|
6.15610 1.78289 7.58139 2.67013 -0.00035 0.00488 ( 0.21283 4.00000)
|
|
7.72933 2.67433 10.10826 2.67766 -0.00294 -0.00037 ( 0.21277 4.00000)
|
|
7.71092 2.67433 5.05336 2.67768 -0.00297 0.00040 ( 0.21277 4.00000)
|
|
7.74012 6.24009 2.52649 2.67004 -0.00027 -0.00500 ( 0.21283 4.00000)
|
|
7.70013 9.80586 7.58139 2.67015 -0.00035 0.00500 ( 0.21283 4.00000)
|
|
6.18530 5.34865 10.10826 2.67763 -0.00298 -0.00037 ( 0.21277 4.00000)
|
|
6.16690 5.34865 5.05336 2.67767 -0.00301 0.00040 ( 0.21277 4.00000)
|
|
6.19610 8.91441 2.52649 2.67010 -0.00033 -0.00493 ( 0.21283 4.00000)
|
|
6.15610 7.13154 7.58139 2.67009 -0.00036 0.00495 ( 0.21283 4.00000)
|
|
7.72933 8.02298 10.10826 2.67768 -0.00298 -0.00035 ( 0.21277 4.00000)
|
|
7.71092 8.02298 5.05336 2.67753 -0.00307 0.00037 ( 0.21277 4.00000)
|
|
10.82817 0.89144 2.52649 2.67002 -0.00038 -0.00492 ( 0.21283 4.00000)
|
|
10.78818 4.45721 7.58139 2.67014 -0.00033 0.00505 ( 0.21283 4.00000)
|
|
9.27335 0.00000 10.10826 2.67768 -0.00305 -0.00034 ( 0.21277 4.00000)
|
|
9.25495 0.00000 5.05336 2.67770 -0.00299 0.00042 ( 0.21277 4.00000)
|
|
9.28415 3.56576 2.52649 2.67012 -0.00031 -0.00487 ( 0.21283 4.00000)
|
|
9.24415 1.78289 7.58139 2.67003 -0.00031 0.00491 ( 0.21283 4.00000)
|
|
10.81738 2.67433 10.10826 2.67765 -0.00294 -0.00043 ( 0.21277 4.00000)
|
|
10.79897 2.67433 5.05336 2.67749 -0.00302 0.00036 ( 0.21277 4.00000)
|
|
10.82817 6.24009 2.52649 2.67012 -0.00031 -0.00499 ( 0.21283 4.00000)
|
|
10.78818 9.80586 7.58139 2.67006 -0.00035 0.00500 ( 0.21283 4.00000)
|
|
9.27335 5.34865 10.10826 2.67765 -0.00301 -0.00039 ( 0.21277 4.00000)
|
|
9.25495 5.34865 5.05336 2.67762 -0.00301 0.00042 ( 0.21277 4.00000)
|
|
9.28415 8.91441 2.52649 2.67006 -0.00040 -0.00502 ( 0.21283 4.00000)
|
|
9.24415 7.13154 7.58139 2.67013 -0.00038 0.00501 ( 0.21283 4.00000)
|
|
10.81738 8.02298 10.10826 2.67765 -0.00302 -0.00029 ( 0.21277 4.00000)
|
|
10.79897 8.02298 5.05336 2.67772 -0.00307 0.00038 ( 0.21277 4.00000)
|
|
1.53766 0.89144 4.42750 -2.69506 0.00390 0.00216 ( -0.08973 4.00000)
|
|
1.55039 4.45721 9.48240 -2.69491 0.00366 -0.00216 ( -0.08973 4.00000)
|
|
0.01987 0.00000 1.89353 -2.64959 -0.00058 0.00314 ( -0.08957 4.00000)
|
|
12.33233 0.00000 6.94843 -2.64954 -0.00048 -0.00315 ( -0.08957 4.00000)
|
|
12.34584 3.56576 4.42750 -2.69492 0.00399 0.00209 ( -0.08973 4.00000)
|
|
0.00636 1.78289 9.48240 -2.69502 0.00395 -0.00227 ( -0.08973 4.00000)
|
|
1.56390 2.67433 1.89353 -2.64968 -0.00047 0.00311 ( -0.08957 4.00000)
|
|
1.52415 2.67433 6.94843 -2.64942 -0.00042 -0.00321 ( -0.08957 4.00000)
|
|
1.53766 6.24009 4.42750 -2.69501 0.00382 0.00227 ( -0.08973 4.00000)
|
|
1.55039 9.80586 9.48240 -2.69500 0.00386 -0.00225 ( -0.08973 4.00000)
|
|
0.01987 5.34865 1.89353 -2.64965 -0.00047 0.00322 ( -0.08957 4.00000)
|
|
12.33233 5.34865 6.94843 -2.64944 -0.00053 -0.00304 ( -0.08957 4.00000)
|
|
12.34584 8.91441 4.42750 -2.69497 0.00375 0.00233 ( -0.08973 4.00000)
|
|
0.00636 7.13154 9.48240 -2.69506 0.00366 -0.00226 ( -0.08973 4.00000)
|
|
1.56390 8.02298 1.89353 -2.64953 -0.00059 0.00311 ( -0.08957 4.00000)
|
|
1.52415 8.02298 6.94843 -2.64935 -0.00062 -0.00326 ( -0.08957 4.00000)
|
|
4.62571 0.89144 4.42750 -2.69503 0.00379 0.00224 ( -0.08973 4.00000)
|
|
4.63844 4.45721 9.48240 -2.69491 0.00379 -0.00225 ( -0.08973 4.00000)
|
|
3.10792 0.00000 1.89353 -2.64964 -0.00050 0.00305 ( -0.08957 4.00000)
|
|
3.06818 0.00000 6.94843 -2.64961 -0.00043 -0.00304 ( -0.08957 4.00000)
|
|
3.08169 3.56576 4.42750 -2.69491 0.00373 0.00222 ( -0.08973 4.00000)
|
|
3.09441 1.78289 9.48240 -2.69497 0.00383 -0.00236 ( -0.08973 4.00000)
|
|
4.65195 2.67433 1.89353 -2.64961 -0.00056 0.00333 ( -0.08957 4.00000)
|
|
4.61220 2.67433 6.94843 -2.64938 -0.00053 -0.00322 ( -0.08957 4.00000)
|
|
4.62571 6.24009 4.42750 -2.69495 0.00398 0.00233 ( -0.08973 4.00000)
|
|
4.63844 9.80586 9.48240 -2.69507 0.00385 -0.00218 ( -0.08973 4.00000)
|
|
3.10792 5.34865 1.89353 -2.64953 -0.00057 0.00314 ( -0.08957 4.00000)
|
|
3.06818 5.34865 6.94843 -2.64935 -0.00051 -0.00319 ( -0.08957 4.00000)
|
|
3.08169 8.91441 4.42750 -2.69487 0.00398 0.00212 ( -0.08973 4.00000)
|
|
3.09441 7.13154 9.48240 -2.69507 0.00392 -0.00233 ( -0.08973 4.00000)
|
|
4.65195 8.02298 1.89353 -2.64966 -0.00060 0.00296 ( -0.08957 4.00000)
|
|
4.61220 8.02298 6.94843 -2.64935 -0.00054 -0.00318 ( -0.08957 4.00000)
|
|
7.71376 0.89144 4.42750 -2.69503 0.00397 0.00226 ( -0.08973 4.00000)
|
|
7.72649 4.45721 9.48240 -2.69500 0.00372 -0.00217 ( -0.08973 4.00000)
|
|
6.19597 0.00000 1.89353 -2.64953 -0.00059 0.00320 ( -0.08957 4.00000)
|
|
6.15623 0.00000 6.94843 -2.64954 -0.00039 -0.00306 ( -0.08957 4.00000)
|
|
6.16974 3.56576 4.42750 -2.69491 0.00389 0.00218 ( -0.08973 4.00000)
|
|
6.18246 1.78289 9.48240 -2.69496 0.00373 -0.00232 ( -0.08973 4.00000)
|
|
7.74000 2.67433 1.89353 -2.64960 -0.00042 0.00312 ( -0.08957 4.00000)
|
|
7.70025 2.67433 6.94843 -2.64936 -0.00056 -0.00320 ( -0.08957 4.00000)
|
|
7.71376 6.24009 4.42750 -2.69507 0.00383 0.00221 ( -0.08973 4.00000)
|
|
7.72649 9.80586 9.48240 -2.69496 0.00374 -0.00222 ( -0.08973 4.00000)
|
|
6.19597 5.34865 1.89353 -2.64962 -0.00048 0.00303 ( -0.08957 4.00000)
|
|
6.15623 5.34865 6.94843 -2.64935 -0.00062 -0.00311 ( -0.08957 4.00000)
|
|
6.16974 8.91441 4.42750 -2.69495 0.00382 0.00225 ( -0.08973 4.00000)
|
|
6.18246 7.13154 9.48240 -2.69507 0.00389 -0.00241 ( -0.08973 4.00000)
|
|
7.74000 8.02298 1.89353 -2.64952 -0.00061 0.00317 ( -0.08957 4.00000)
|
|
7.70025 8.02298 6.94843 -2.64950 -0.00044 -0.00305 ( -0.08957 4.00000)
|
|
10.80181 0.89144 4.42750 -2.69497 0.00368 0.00230 ( -0.08973 4.00000)
|
|
10.81454 4.45721 9.48240 -2.69502 0.00384 -0.00222 ( -0.08973 4.00000)
|
|
9.28402 0.00000 1.89353 -2.64956 -0.00057 0.00317 ( -0.08957 4.00000)
|
|
9.24428 0.00000 6.94843 -2.64951 -0.00063 -0.00311 ( -0.08957 4.00000)
|
|
9.25779 3.56576 4.42750 -2.69493 0.00362 0.00220 ( -0.08973 4.00000)
|
|
9.27051 1.78289 9.48240 -2.69496 0.00364 -0.00206 ( -0.08973 4.00000)
|
|
10.82805 2.67433 1.89353 -2.64958 -0.00058 0.00320 ( -0.08957 4.00000)
|
|
10.78830 2.67433 6.94843 -2.64938 -0.00059 -0.00307 ( -0.08957 4.00000)
|
|
10.80181 6.24009 4.42750 -2.69498 0.00395 0.00225 ( -0.08973 4.00000)
|
|
10.81454 9.80586 9.48240 -2.69491 0.00369 -0.00206 ( -0.08973 4.00000)
|
|
9.28402 5.34865 1.89353 -2.64951 -0.00045 0.00314 ( -0.08957 4.00000)
|
|
9.24428 5.34865 6.94843 -2.64949 -0.00044 -0.00309 ( -0.08957 4.00000)
|
|
9.25779 8.91441 4.42750 -2.69499 0.00394 0.00222 ( -0.08973 4.00000)
|
|
9.27051 7.13154 9.48240 -2.69506 0.00388 -0.00242 ( -0.08973 4.00000)
|
|
10.82805 8.02298 1.89353 -2.64953 -0.00064 0.00311 ( -0.08957 4.00000)
|
|
10.78830 8.02298 6.94843 -2.64940 -0.00055 -0.00312 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.10431 -0.00183 0.00009
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3887: real time 4.3991
|
|
HAMIL1: cpu time 12.2312: real time 12.2467
|
|
LRDIAG: cpu time 5.7750: real time 5.7805
|
|
LRDIIS: cpu time 31.2949: real time 31.3492
|
|
LRDIAG: cpu time 8.0858: real time 8.0929
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.7758: real time 61.8686
|
|
|
|
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 = -22.47095560
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47095560 eV
|
|
|
|
energy without entropy = -22.47095560
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4229: real time 4.4279
|
|
HAMIL1: cpu time 12.2863: real time 12.3022
|
|
LRDIAG: cpu time 5.7427: real time 5.7481
|
|
LRDIIS: cpu time 27.9998: real time 28.0448
|
|
LRDIAG: cpu time 8.1262: real time 8.1336
|
|
MIXING: cpu time 0.0932: real time 0.0932
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.8020: real time 63.8835
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69577E+00 rms(broyden)= 0.69546E+00
|
|
rms(prec ) = 0.82000E+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 = -23.05524194
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05524194 eV
|
|
|
|
energy without entropy = -23.05524194
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0185: real time 5.0239
|
|
HAMIL1: cpu time 12.8160: real time 12.8532
|
|
LRDIAG: cpu time 5.7856: real time 5.7923
|
|
LRDIIS: cpu time 28.4204: real time 28.4820
|
|
LRDIAG: cpu time 5.6053: real time 5.6099
|
|
MIXING: cpu time 0.0552: real time 0.0554
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.7766: real time 62.8951
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41075E+00 rms(broyden)= 0.41073E+00
|
|
rms(prec ) = 0.47795E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3588
|
|
2.3588
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43829374
|
|
-V(xc)+E(xc) XCENC = 0.25256847
|
|
PAW double counting = 1.95063372 -1.94847456
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.22117990
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40474601 eV
|
|
|
|
energy without entropy = -22.40474601
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9781: real time 3.9845
|
|
HAMIL1: cpu time 12.0068: real time 12.0326
|
|
LRDIAG: cpu time 5.7264: real time 5.7343
|
|
LRDIIS: cpu time 28.7333: real time 28.8033
|
|
LRDIAG: cpu time 5.4639: real time 5.4710
|
|
MIXING: cpu time 0.0570: real time 0.0571
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.7984: real time 60.9226
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64024E-01 rms(broyden)= 0.64018E-01
|
|
rms(prec ) = 0.72726E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2186
|
|
2.0574 2.3797
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32915374
|
|
-V(xc)+E(xc) XCENC = 1.41649691
|
|
PAW double counting = 10.44249242 -10.42916718
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.41480535
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.31413694 eV
|
|
|
|
energy without entropy = -22.31413694
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3642: real time 4.3727
|
|
HAMIL1: cpu time 12.3061: real time 12.3279
|
|
LRDIAG: cpu time 5.8067: real time 5.8133
|
|
LRDIIS: cpu time 28.9143: real time 28.9685
|
|
LRDIAG: cpu time 5.3902: real time 5.3949
|
|
MIXING: cpu time 0.0625: real time 0.0627
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.7006: real time 61.8003
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76701E-02 rms(broyden)= 0.76683E-02
|
|
rms(prec ) = 0.83751E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0140
|
|
1.4748 2.4675 2.0996
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40541879
|
|
-V(xc)+E(xc) XCENC = 1.54773919
|
|
PAW double counting = 10.34891131 -10.33342769
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.50785907
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35005505 eV
|
|
|
|
energy without entropy = -22.35005505
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2083: real time 4.2148
|
|
HAMIL1: cpu time 12.1563: real time 12.1722
|
|
LRDIAG: cpu time 5.8052: real time 5.8201
|
|
LRDIIS: cpu time 29.7717: real time 29.8274
|
|
LRDIAG: cpu time 5.4385: real time 5.4439
|
|
MIXING: cpu time 0.0690: real time 0.0692
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.2712: real time 62.3767
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37157E-02 rms(broyden)= 0.37151E-02
|
|
rms(prec ) = 0.39923E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1092
|
|
1.0515 3.0136 1.8651 2.5063
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41764926
|
|
-V(xc)+E(xc) XCENC = 1.56133312
|
|
PAW double counting = 10.14446462 -10.12902382
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51424594
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35512128 eV
|
|
|
|
energy without entropy = -22.35512128
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7147: real time 3.7216
|
|
HAMIL1: cpu time 12.3459: real time 12.3660
|
|
LRDIAG: cpu time 5.8082: real time 5.8174
|
|
LRDIIS: cpu time 29.7231: real time 29.7875
|
|
LRDIAG: cpu time 5.4167: real time 5.4218
|
|
MIXING: cpu time 0.0724: real time 0.0726
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.9519: real time 62.0637
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75195E-03 rms(broyden)= 0.75172E-03
|
|
rms(prec ) = 0.89068E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8671
|
|
2.8291 2.4337 1.9776 0.9368 1.1584
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42108753
|
|
-V(xc)+E(xc) XCENC = 1.56777512
|
|
PAW double counting = 9.94329497 -9.92795067
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52058604
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35855415 eV
|
|
|
|
energy without entropy = -22.35855415
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2858: real time 4.2937
|
|
HAMIL1: cpu time 12.3580: real time 12.3794
|
|
LRDIAG: cpu time 5.5919: real time 5.6059
|
|
LRDIIS: cpu time 30.4262: real time 30.4923
|
|
LRDIAG: cpu time 5.5357: real time 5.5397
|
|
MIXING: cpu time 0.0308: real time 0.0308
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.0929: real time 63.2095
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20788E-03 rms(broyden)= 0.20776E-03
|
|
rms(prec ) = 0.24308E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8604
|
|
2.9027 2.4554 1.9230 1.9230 0.9791 0.9791
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42383423
|
|
-V(xc)+E(xc) XCENC = 1.56856000
|
|
PAW double counting = 9.96754976 -9.95219699
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51850499
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35842646 eV
|
|
|
|
energy without entropy = -22.35842646
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3368: real time 4.3447
|
|
HAMIL1: cpu time 12.6726: real time 12.6880
|
|
LRDIAG: cpu time 5.9119: real time 5.9154
|
|
LRDIIS: cpu time 31.3745: real time 31.4428
|
|
LRDIAG: cpu time 5.4698: real time 5.4741
|
|
MIXING: cpu time 0.0539: real time 0.0540
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.6688: real time 64.7732
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.53300E-04 rms(broyden)= 0.53280E-04
|
|
rms(prec ) = 0.58194E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8196
|
|
2.8856 2.4967 2.3159 1.9142 1.1731 1.0268 0.9252
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42340244
|
|
-V(xc)+E(xc) XCENC = 1.56852993
|
|
PAW double counting = 9.96816093 -9.95279988
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51898285
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35849432 eV
|
|
|
|
energy without entropy = -22.35849432
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3701: real time 4.3776
|
|
HAMIL1: cpu time 12.3673: real time 12.3879
|
|
LRDIAG: cpu time 5.8162: real time 5.8249
|
|
LRDIIS: cpu time 33.9351: real time 34.0311
|
|
LRDIAG: cpu time 5.4619: real time 5.4661
|
|
MIXING: cpu time 0.0510: real time 0.0512
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.8490: real time 66.9903
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19479E-04 rms(broyden)= 0.19475E-04
|
|
rms(prec ) = 0.21136E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8261
|
|
2.9107 2.5438 2.4681 2.0241 1.6878 1.0553 0.9593 0.9593
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42341154
|
|
-V(xc)+E(xc) XCENC = 1.56851260
|
|
PAW double counting = 9.96930801 -9.95394620
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51896203
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35849916 eV
|
|
|
|
energy without entropy = -22.35849916
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3991: real time 4.4090
|
|
HAMIL1: cpu time 12.3101: real time 12.3317
|
|
LRDIAG: cpu time 5.8311: real time 5.8458
|
|
LRDIIS: cpu time 35.2092: real time 35.2932
|
|
LRDIAG: cpu time 5.4538: real time 5.4597
|
|
MIXING: cpu time 0.0369: real time 0.0369
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.0769: real time 68.2166
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.77519E-05 rms(broyden)= 0.77509E-05
|
|
rms(prec ) = 0.92528E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7852
|
|
2.9190 2.7192 2.4407 2.0927 1.8950 1.1047 1.0543 0.9629 0.8780
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42339717
|
|
-V(xc)+E(xc) XCENC = 1.56852019
|
|
PAW double counting = 9.97028952 -9.95492652
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51898821
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35850220 eV
|
|
|
|
energy without entropy = -22.35850220
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3349: real time 4.3405
|
|
HAMIL1: cpu time 12.3017: real time 12.3375
|
|
LRDIAG: cpu time 5.8004: real time 5.8068
|
|
LRDIIS: cpu time 36.7812: real time 36.8560
|
|
LRDIAG: cpu time 5.7205: real time 5.7238
|
|
MIXING: cpu time 0.0489: real time 0.0489
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.2668: real time 70.3941
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16114E-05 rms(broyden)= 0.16105E-05
|
|
rms(prec ) = 0.17934E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7141
|
|
2.9239 2.7120 2.4417 2.1441 1.8970 1.1294 1.1294 0.9095 0.9095 0.9444
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42340210
|
|
-V(xc)+E(xc) XCENC = 1.56851834
|
|
PAW double counting = 9.97029837 -9.95493561
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51898149
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35850250 eV
|
|
|
|
energy without entropy = -22.35850250
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9843: real time 3.9895
|
|
HAMIL1: cpu time 12.1762: real time 12.1977
|
|
LRDIAG: cpu time 5.7821: real time 5.7883
|
|
LRDIIS: cpu time 37.9503: real time 38.0403
|
|
LRDIAG: cpu time 5.4746: real time 5.4790
|
|
MIXING: cpu time 0.0721: real time 0.0722
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.3200: real time 70.4513
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11713E-05 rms(broyden)= 0.11712E-05
|
|
rms(prec ) = 0.13382E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6565
|
|
2.9295 2.7143 2.4387 2.1890 1.8985 1.2498 1.2498 0.9683 0.9683 0.9423
|
|
0.6734
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42340352
|
|
-V(xc)+E(xc) XCENC = 1.56851897
|
|
PAW double counting = 9.97031015 -9.95494741
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51898094
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35850275 eV
|
|
|
|
energy without entropy = -22.35850275
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3356: real time 4.3761
|
|
HAMIL1: cpu time 12.3457: real time 12.3623
|
|
LRDIAG: cpu time 5.8058: real time 5.8114
|
|
LRDIIS: cpu time 38.6277: real time 38.7281
|
|
LRDIAG: cpu time 5.4541: real time 5.4568
|
|
MIXING: cpu time 0.0420: real time 0.0421
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.3749: real time 71.5479
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62008E-06 rms(broyden)= 0.61999E-06
|
|
rms(prec ) = 0.67667E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6072
|
|
2.9357 2.7299 2.4354 2.2362 1.8921 1.4266 1.1972 1.0261 1.0261 0.9648
|
|
0.8151 0.6018
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42340449
|
|
-V(xc)+E(xc) XCENC = 1.56851913
|
|
PAW double counting = 9.97031130 -9.95494859
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51898010
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35850275 eV
|
|
|
|
energy without entropy = -22.35850275
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.011 44.317 -0.000
|
|
dielectric tensor component 2 : -0.002 7.003 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0314: real time 0.0314
|
|
FORNL : cpu time 15.5759: real time 15.5760
|
|
STRESS: cpu time 25.2009: real time 25.2376
|
|
FORCOR: cpu time 0.0682: real time 0.0683
|
|
OFIELD: cpu time 0.0120: real time 0.0119
|
|
FORLOC: cpu time 0.0304: real time 0.0305
|
|
FORNL : cpu time 15.6141: real time 15.6296
|
|
STRESS: cpu time 25.0215: real time 25.0668
|
|
FORCOR: cpu time 0.0701: real time 0.0701
|
|
OFIELD: cpu time 0.0068: real time 0.0068
|
|
FORNLD: cpu time 815.6738: real time 817.1304
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00020 -0.00090 -0.06349 ( 0.00000 -0.00000 0.00085)
|
|
-0.00092 0.00151 48.55108 ( -0.00000 -0.00001 1.91289)
|
|
-0.06341 48.55107 -0.00024 ( 0.00085 1.91289 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00000 -0.00001 -0.00076
|
|
-0.00001 0.00002 0.58230
|
|
-0.00076 0.58230 -0.00000
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.56402 0.89144 2.52649 -0.00039 2.67018 -0.00011 ( 0.21283 4.00000)
|
|
1.52403 4.45721 7.58139 -0.00035 2.67016 0.00015 ( 0.21283 4.00000)
|
|
0.00920 0.00000 10.10826 -0.00301 2.67780 0.00003 ( 0.21277 4.00000)
|
|
12.34300 0.00000 5.05336 -0.00305 2.67779 0.00000 ( 0.21277 4.00000)
|
|
0.02000 3.56576 2.52649 -0.00037 2.67018 -0.00004 ( 0.21283 4.00000)
|
|
12.33220 1.78289 7.58139 -0.00033 2.67015 0.00006 ( 0.21283 4.00000)
|
|
1.55323 2.67433 10.10826 -0.00309 2.67787 0.00002 ( 0.21277 4.00000)
|
|
1.53482 2.67433 5.05336 -0.00299 2.67789 -0.00005 ( 0.21277 4.00000)
|
|
1.56402 6.24009 2.52649 -0.00035 2.67017 -0.00010 ( 0.21283 4.00000)
|
|
1.52403 9.80586 7.58139 -0.00040 2.67014 0.00005 ( 0.21283 4.00000)
|
|
0.00920 5.34865 10.10826 -0.00307 2.67781 0.00004 ( 0.21277 4.00000)
|
|
12.34300 5.34865 5.05336 -0.00307 2.67777 -0.00004 ( 0.21277 4.00000)
|
|
0.02000 8.91441 2.52649 -0.00038 2.67014 -0.00010 ( 0.21283 4.00000)
|
|
12.33220 7.13154 7.58139 -0.00033 2.67024 0.00001 ( 0.21283 4.00000)
|
|
1.55323 8.02298 10.10826 -0.00296 2.67773 0.00005 ( 0.21277 4.00000)
|
|
1.53482 8.02298 5.05336 -0.00298 2.67782 0.00001 ( 0.21277 4.00000)
|
|
4.65207 0.89144 2.52649 -0.00036 2.67018 -0.00004 ( 0.21283 4.00000)
|
|
4.61208 4.45721 7.58139 -0.00038 2.67029 0.00017 ( 0.21283 4.00000)
|
|
3.09725 0.00000 10.10826 -0.00300 2.67775 0.00007 ( 0.21277 4.00000)
|
|
3.07885 0.00000 5.05336 -0.00300 2.67774 0.00005 ( 0.21277 4.00000)
|
|
3.10805 3.56576 2.52649 -0.00029 2.67017 -0.00007 ( 0.21283 4.00000)
|
|
3.06805 1.78289 7.58139 -0.00024 2.67015 0.00004 ( 0.21283 4.00000)
|
|
4.64128 2.67433 10.10826 -0.00302 2.67795 -0.00001 ( 0.21277 4.00000)
|
|
4.62287 2.67433 5.05336 -0.00306 2.67783 -0.00013 ( 0.21277 4.00000)
|
|
4.65207 6.24009 2.52649 -0.00035 2.67011 -0.00009 ( 0.21283 4.00000)
|
|
4.61208 9.80586 7.58139 -0.00047 2.67009 0.00003 ( 0.21283 4.00000)
|
|
3.09725 5.34865 10.10826 -0.00299 2.67785 0.00004 ( 0.21277 4.00000)
|
|
3.07885 5.34865 5.05336 -0.00298 2.67779 -0.00004 ( 0.21277 4.00000)
|
|
3.10805 8.91441 2.52649 -0.00036 2.67007 -0.00008 ( 0.21283 4.00000)
|
|
3.06805 7.13154 7.58139 -0.00035 2.67027 0.00004 ( 0.21283 4.00000)
|
|
4.64128 8.02298 10.10826 -0.00295 2.67769 0.00005 ( 0.21277 4.00000)
|
|
4.62287 8.02298 5.05336 -0.00310 2.67777 0.00001 ( 0.21277 4.00000)
|
|
7.74012 0.89144 2.52649 -0.00036 2.67018 -0.00013 ( 0.21283 4.00000)
|
|
7.70013 4.45721 7.58139 -0.00042 2.67026 0.00015 ( 0.21283 4.00000)
|
|
6.18530 0.00000 10.10826 -0.00303 2.67782 0.00003 ( 0.21277 4.00000)
|
|
6.16690 0.00000 5.05336 -0.00301 2.67776 -0.00010 ( 0.21277 4.00000)
|
|
6.19610 3.56576 2.52649 -0.00026 2.67020 -0.00005 ( 0.21283 4.00000)
|
|
6.15610 1.78289 7.58139 -0.00037 2.67021 0.00009 ( 0.21283 4.00000)
|
|
7.72933 2.67433 10.10826 -0.00306 2.67794 0.00001 ( 0.21277 4.00000)
|
|
7.71092 2.67433 5.05336 -0.00303 2.67788 -0.00008 ( 0.21277 4.00000)
|
|
7.74012 6.24009 2.52649 -0.00041 2.67015 -0.00015 ( 0.21283 4.00000)
|
|
7.70013 9.80586 7.58139 -0.00034 2.67022 0.00008 ( 0.21283 4.00000)
|
|
6.18530 5.34865 10.10826 -0.00299 2.67784 -0.00005 ( 0.21277 4.00000)
|
|
6.16690 5.34865 5.05336 -0.00302 2.67784 0.00007 ( 0.21277 4.00000)
|
|
6.19610 8.91441 2.52649 -0.00035 2.67013 -0.00013 ( 0.21283 4.00000)
|
|
6.15610 7.13154 7.58139 -0.00045 2.67022 0.00008 ( 0.21283 4.00000)
|
|
7.72933 8.02298 10.10826 -0.00309 2.67772 0.00010 ( 0.21277 4.00000)
|
|
7.71092 8.02298 5.05336 -0.00305 2.67784 -0.00001 ( 0.21277 4.00000)
|
|
10.82817 0.89144 2.52649 -0.00032 2.67010 -0.00008 ( 0.21283 4.00000)
|
|
10.78818 4.45721 7.58139 -0.00030 2.67018 0.00018 ( 0.21283 4.00000)
|
|
9.27335 0.00000 10.10826 -0.00305 2.67784 0.00007 ( 0.21277 4.00000)
|
|
9.25495 0.00000 5.05336 -0.00304 2.67776 0.00003 ( 0.21277 4.00000)
|
|
9.28415 3.56576 2.52649 -0.00029 2.67018 -0.00005 ( 0.21283 4.00000)
|
|
9.24415 1.78289 7.58139 -0.00028 2.67022 0.00015 ( 0.21283 4.00000)
|
|
10.81738 2.67433 10.10826 -0.00303 2.67789 -0.00001 ( 0.21277 4.00000)
|
|
10.79897 2.67433 5.05336 -0.00302 2.67779 -0.00008 ( 0.21277 4.00000)
|
|
10.82817 6.24009 2.52649 -0.00036 2.67012 -0.00010 ( 0.21283 4.00000)
|
|
10.78818 9.80586 7.58139 -0.00032 2.67020 0.00005 ( 0.21283 4.00000)
|
|
9.27335 5.34865 10.10826 -0.00307 2.67775 0.00006 ( 0.21277 4.00000)
|
|
9.25495 5.34865 5.05336 -0.00296 2.67779 -0.00007 ( 0.21277 4.00000)
|
|
9.28415 8.91441 2.52649 -0.00036 2.67010 -0.00007 ( 0.21283 4.00000)
|
|
9.24415 7.13154 7.58139 -0.00026 2.67026 0.00013 ( 0.21283 4.00000)
|
|
10.81738 8.02298 10.10826 -0.00300 2.67770 0.00009 ( 0.21277 4.00000)
|
|
10.79897 8.02298 5.05336 -0.00300 2.67777 -0.00002 ( 0.21277 4.00000)
|
|
1.53766 0.89144 4.42750 0.00374 -2.69431 0.00008 ( -0.08973 4.00000)
|
|
1.55039 4.45721 9.48240 0.00386 -2.69421 -0.00011 ( -0.08973 4.00000)
|
|
0.01987 0.00000 1.89353 -0.00055 -2.64920 0.00039 ( -0.08957 4.00000)
|
|
12.33233 0.00000 6.94843 -0.00043 -2.64916 -0.00020 ( -0.08957 4.00000)
|
|
12.34584 3.56576 4.42750 0.00394 -2.69423 0.00004 ( -0.08973 4.00000)
|
|
0.00636 1.78289 9.48240 0.00399 -2.69416 -0.00011 ( -0.08973 4.00000)
|
|
1.56390 2.67433 1.89353 -0.00057 -2.64924 0.00015 ( -0.08957 4.00000)
|
|
1.52415 2.67433 6.94843 -0.00055 -2.64909 -0.00021 ( -0.08957 4.00000)
|
|
1.53766 6.24009 4.42750 0.00378 -2.69433 0.00025 ( -0.08973 4.00000)
|
|
1.55039 9.80586 9.48240 0.00384 -2.69416 -0.00014 ( -0.08973 4.00000)
|
|
0.01987 5.34865 1.89353 -0.00063 -2.64913 0.00016 ( -0.08957 4.00000)
|
|
12.33233 5.34865 6.94843 -0.00062 -2.64900 -0.00011 ( -0.08957 4.00000)
|
|
12.34584 8.91441 4.42750 0.00374 -2.69437 0.00011 ( -0.08973 4.00000)
|
|
0.00636 7.13154 9.48240 0.00372 -2.69406 -0.00009 ( -0.08973 4.00000)
|
|
1.56390 8.02298 1.89353 -0.00057 -2.64912 0.00010 ( -0.08957 4.00000)
|
|
1.52415 8.02298 6.94843 -0.00052 -2.64888 -0.00015 ( -0.08957 4.00000)
|
|
4.62571 0.89144 4.42750 0.00384 -2.69416 0.00008 ( -0.08973 4.00000)
|
|
4.63844 4.45721 9.48240 0.00379 -2.69399 -0.00007 ( -0.08973 4.00000)
|
|
3.10792 0.00000 1.89353 -0.00054 -2.64919 -0.00002 ( -0.08957 4.00000)
|
|
3.06818 0.00000 6.94843 -0.00047 -2.64913 -0.00008 ( -0.08957 4.00000)
|
|
3.08169 3.56576 4.42750 0.00396 -2.69435 0.00013 ( -0.08973 4.00000)
|
|
3.09441 1.78289 9.48240 0.00405 -2.69411 -0.00014 ( -0.08973 4.00000)
|
|
4.65195 2.67433 1.89353 -0.00057 -2.64904 0.00020 ( -0.08957 4.00000)
|
|
4.61220 2.67433 6.94843 -0.00055 -2.64907 -0.00018 ( -0.08957 4.00000)
|
|
4.62571 6.24009 4.42750 0.00387 -2.69424 0.00025 ( -0.08973 4.00000)
|
|
4.63844 9.80586 9.48240 0.00396 -2.69428 -0.00010 ( -0.08973 4.00000)
|
|
3.10792 5.34865 1.89353 -0.00059 -2.64911 0.00010 ( -0.08957 4.00000)
|
|
3.06818 5.34865 6.94843 -0.00057 -2.64887 -0.00013 ( -0.08957 4.00000)
|
|
3.08169 8.91441 4.42750 0.00395 -2.69427 0.00009 ( -0.08973 4.00000)
|
|
3.09441 7.13154 9.48240 0.00364 -2.69403 -0.00012 ( -0.08973 4.00000)
|
|
4.65195 8.02298 1.89353 -0.00062 -2.64914 0.00030 ( -0.08957 4.00000)
|
|
4.61220 8.02298 6.94843 -0.00056 -2.64907 -0.00012 ( -0.08957 4.00000)
|
|
7.71376 0.89144 4.42750 0.00383 -2.69427 0.00015 ( -0.08973 4.00000)
|
|
7.72649 4.45721 9.48240 0.00371 -2.69411 0.00006 ( -0.08973 4.00000)
|
|
6.19597 0.00000 1.89353 -0.00052 -2.64921 0.00021 ( -0.08957 4.00000)
|
|
6.15623 0.00000 6.94843 -0.00043 -2.64896 -0.00011 ( -0.08957 4.00000)
|
|
6.16974 3.56576 4.42750 0.00392 -2.69441 0.00030 ( -0.08973 4.00000)
|
|
6.18246 1.78289 9.48240 0.00377 -2.69400 -0.00025 ( -0.08973 4.00000)
|
|
7.74000 2.67433 1.89353 -0.00074 -2.64920 0.00025 ( -0.08957 4.00000)
|
|
7.70025 2.67433 6.94843 -0.00058 -2.64891 -0.00023 ( -0.08957 4.00000)
|
|
7.71376 6.24009 4.42750 0.00376 -2.69433 0.00011 ( -0.08973 4.00000)
|
|
7.72649 9.80586 9.48240 0.00392 -2.69401 -0.00009 ( -0.08973 4.00000)
|
|
6.19597 5.34865 1.89353 -0.00057 -2.64909 0.00027 ( -0.08957 4.00000)
|
|
6.15623 5.34865 6.94843 -0.00039 -2.64891 0.00001 ( -0.08957 4.00000)
|
|
6.16974 8.91441 4.42750 0.00385 -2.69416 0.00016 ( -0.08973 4.00000)
|
|
6.18246 7.13154 9.48240 0.00385 -2.69418 -0.00006 ( -0.08973 4.00000)
|
|
7.74000 8.02298 1.89353 -0.00058 -2.64917 0.00016 ( -0.08957 4.00000)
|
|
7.70025 8.02298 6.94843 -0.00053 -2.64899 -0.00025 ( -0.08957 4.00000)
|
|
10.80181 0.89144 4.42750 0.00394 -2.69422 0.00021 ( -0.08973 4.00000)
|
|
10.81454 4.45721 9.48240 0.00391 -2.69434 -0.00021 ( -0.08973 4.00000)
|
|
9.28402 0.00000 1.89353 -0.00054 -2.64902 0.00010 ( -0.08957 4.00000)
|
|
9.24428 0.00000 6.94843 -0.00063 -2.64908 -0.00007 ( -0.08957 4.00000)
|
|
9.25779 3.56576 4.42750 0.00382 -2.69427 0.00001 ( -0.08973 4.00000)
|
|
9.27051 1.78289 9.48240 0.00381 -2.69409 -0.00002 ( -0.08973 4.00000)
|
|
10.82805 2.67433 1.89353 -0.00044 -2.64909 0.00014 ( -0.08957 4.00000)
|
|
10.78830 2.67433 6.94843 -0.00043 -2.64929 -0.00007 ( -0.08957 4.00000)
|
|
10.80181 6.24009 4.42750 0.00388 -2.69442 0.00022 ( -0.08973 4.00000)
|
|
10.81454 9.80586 9.48240 0.00378 -2.69398 -0.00009 ( -0.08973 4.00000)
|
|
9.28402 5.34865 1.89353 -0.00057 -2.64912 0.00004 ( -0.08957 4.00000)
|
|
9.24428 5.34865 6.94843 -0.00056 -2.64923 -0.00007 ( -0.08957 4.00000)
|
|
9.25779 8.91441 4.42750 0.00386 -2.69427 0.00020 ( -0.08973 4.00000)
|
|
9.27051 7.13154 9.48240 0.00389 -2.69419 -0.00006 ( -0.08973 4.00000)
|
|
10.82805 8.02298 1.89353 -0.00051 -2.64911 0.00017 ( -0.08957 4.00000)
|
|
10.78830 8.02298 6.94843 -0.00064 -2.64903 -0.00006 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00232 0.15004 0.00166
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4376: real time 4.4463
|
|
HAMIL1: cpu time 12.2628: real time 12.2819
|
|
LRDIAG: cpu time 5.8333: real time 5.8370
|
|
LRDIIS: cpu time 31.5643: real time 31.6304
|
|
LRDIAG: cpu time 8.1137: real time 8.1170
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.2119: real time 62.3128
|
|
|
|
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 = -23.42172368
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42172368 eV
|
|
|
|
energy without entropy = -23.42172368
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5109: real time 4.5145
|
|
HAMIL1: cpu time 12.2739: real time 12.2925
|
|
LRDIAG: cpu time 5.7694: real time 5.7746
|
|
LRDIIS: cpu time 27.9834: real time 28.0338
|
|
LRDIAG: cpu time 8.1021: real time 8.1059
|
|
MIXING: cpu time 0.0464: real time 0.0465
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.5237: real time 63.6071
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70080E+00 rms(broyden)= 0.70040E+00
|
|
rms(prec ) = 0.82266E+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 = -24.13950699
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13950699 eV
|
|
|
|
energy without entropy = -24.13950699
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3302: real time 4.3357
|
|
HAMIL1: cpu time 12.2763: real time 12.2900
|
|
LRDIAG: cpu time 5.7729: real time 5.7764
|
|
LRDIIS: cpu time 28.2726: real time 28.3336
|
|
LRDIAG: cpu time 5.4637: real time 5.4685
|
|
MIXING: cpu time 0.0573: real time 0.0574
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.0373: real time 61.1301
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41485E+00 rms(broyden)= 0.41483E+00
|
|
rms(prec ) = 0.48110E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3721
|
|
2.3721
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43524982
|
|
-V(xc)+E(xc) XCENC = 0.25514792
|
|
PAW double counting = 1.95274090 -1.95036519
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.33891774
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.51664393 eV
|
|
|
|
energy without entropy = -23.51664393
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0603: real time 4.0671
|
|
HAMIL1: cpu time 12.4198: real time 12.4324
|
|
LRDIAG: cpu time 5.7864: real time 5.7914
|
|
LRDIIS: cpu time 28.4612: real time 28.5067
|
|
LRDIAG: cpu time 5.4754: real time 5.4801
|
|
MIXING: cpu time 0.0570: real time 0.0570
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.0950: real time 61.1694
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62740E-01 rms(broyden)= 0.62736E-01
|
|
rms(prec ) = 0.71388E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1965
|
|
1.9963 2.3966
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33673643
|
|
-V(xc)+E(xc) XCENC = 1.44180500
|
|
PAW double counting = 10.67036010 -10.65572220
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.55436127
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43465480 eV
|
|
|
|
energy without entropy = -23.43465480
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2756: real time 4.2797
|
|
HAMIL1: cpu time 12.3425: real time 12.3618
|
|
LRDIAG: cpu time 5.7862: real time 5.7890
|
|
LRDIIS: cpu time 28.8949: real time 28.9561
|
|
LRDIAG: cpu time 5.2484: real time 5.2543
|
|
MIXING: cpu time 0.0558: real time 0.0559
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.4621: real time 61.5596
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.92181E-02 rms(broyden)= 0.92161E-02
|
|
rms(prec ) = 0.10214E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0004
|
|
1.4449 2.4393 2.1168
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41238087
|
|
-V(xc)+E(xc) XCENC = 1.56765363
|
|
PAW double counting = 10.74237930 -10.72561483
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.63958580
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46754857 eV
|
|
|
|
energy without entropy = -23.46754857
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2528: real time 4.2623
|
|
HAMIL1: cpu time 12.4102: real time 12.4267
|
|
LRDIAG: cpu time 5.7857: real time 5.7926
|
|
LRDIIS: cpu time 29.5392: real time 29.6028
|
|
LRDIAG: cpu time 5.4610: real time 5.4650
|
|
MIXING: cpu time 0.0434: real time 0.0434
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.3282: real time 62.4326
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37673E-02 rms(broyden)= 0.37665E-02
|
|
rms(prec ) = 0.40955E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8931
|
|
0.9871 2.4489 2.4489 1.6877
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42229679
|
|
-V(xc)+E(xc) XCENC = 1.58163677
|
|
PAW double counting = 10.53509939 -10.51834777
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64911194
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47302034 eV
|
|
|
|
energy without entropy = -23.47302034
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2905: real time 4.2988
|
|
HAMIL1: cpu time 12.3149: real time 12.3383
|
|
LRDIAG: cpu time 5.7524: real time 5.7570
|
|
LRDIIS: cpu time 30.1123: real time 30.1816
|
|
LRDIAG: cpu time 5.4668: real time 5.4706
|
|
MIXING: cpu time 0.0590: real time 0.0591
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.0787: real time 63.1912
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13226E-02 rms(broyden)= 0.13224E-02
|
|
rms(prec ) = 0.15209E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8893
|
|
2.7847 2.4177 1.9798 0.9691 1.2954
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42543299
|
|
-V(xc)+E(xc) XCENC = 1.58627378
|
|
PAW double counting = 10.41367825 -10.39698615
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65279966
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47526677 eV
|
|
|
|
energy without entropy = -23.47526677
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8444: real time 3.8518
|
|
HAMIL1: cpu time 12.1316: real time 12.1518
|
|
LRDIAG: cpu time 6.1757: real time 6.1824
|
|
LRDIIS: cpu time 30.7530: real time 30.8034
|
|
LRDIAG: cpu time 5.4851: real time 5.4868
|
|
MIXING: cpu time 0.0634: real time 0.0635
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.3094: real time 63.3977
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18771E-03 rms(broyden)= 0.18754E-03
|
|
rms(prec ) = 0.21460E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7860
|
|
2.8688 2.4540 1.9291 1.3881 1.0382 1.0382
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42984011
|
|
-V(xc)+E(xc) XCENC = 1.58966141
|
|
PAW double counting = 10.36552566 -10.34886097
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65288302
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47639703 eV
|
|
|
|
energy without entropy = -23.47639703
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2160: real time 4.2211
|
|
HAMIL1: cpu time 12.3437: real time 12.3630
|
|
LRDIAG: cpu time 5.6354: real time 5.6402
|
|
LRDIIS: cpu time 31.5254: real time 31.6007
|
|
LRDIAG: cpu time 5.4933: real time 5.4981
|
|
MIXING: cpu time 0.0850: real time 0.0856
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.2014: real time 64.3225
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.95150E-04 rms(broyden)= 0.95133E-04
|
|
rms(prec ) = 0.10319E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8023
|
|
2.8526 2.3965 2.2261 1.8526 1.2662 1.0779 0.9440
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42951029
|
|
-V(xc)+E(xc) XCENC = 1.58964954
|
|
PAW double counting = 10.36169588 -10.34502933
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65328274
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47647694 eV
|
|
|
|
energy without entropy = -23.47647694
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.4525: real time 5.4811
|
|
HAMIL1: cpu time 12.4910: real time 12.5234
|
|
LRDIAG: cpu time 5.9063: real time 5.9105
|
|
LRDIIS: cpu time 32.9066: real time 32.9765
|
|
LRDIAG: cpu time 5.2977: real time 5.3020
|
|
MIXING: cpu time 0.0627: real time 0.0629
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.9502: real time 67.0938
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26734E-04 rms(broyden)= 0.26727E-04
|
|
rms(prec ) = 0.31196E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8038
|
|
2.9555 2.5505 2.3599 2.0178 1.2850 1.2850 0.9883 0.9883
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42965539
|
|
-V(xc)+E(xc) XCENC = 1.58970963
|
|
PAW double counting = 10.36464712 -10.34797701
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65320963
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47648529 eV
|
|
|
|
energy without entropy = -23.47648529
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3312: real time 4.3397
|
|
HAMIL1: cpu time 12.3507: real time 12.3713
|
|
LRDIAG: cpu time 5.7918: real time 5.7966
|
|
LRDIIS: cpu time 33.7187: real time 33.7813
|
|
LRDIAG: cpu time 5.4600: real time 5.4627
|
|
MIXING: cpu time 0.0600: real time 0.0601
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.5550: real time 66.6568
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14631E-04 rms(broyden)= 0.14629E-04
|
|
rms(prec ) = 0.17756E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7166
|
|
2.9409 2.6524 2.4240 1.9750 1.4062 1.2368 1.0635 0.9773 0.7728
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42958434
|
|
-V(xc)+E(xc) XCENC = 1.58969693
|
|
PAW double counting = 10.36507149 -10.34840032
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65327718
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47649342 eV
|
|
|
|
energy without entropy = -23.47649342
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2911: real time 4.2971
|
|
HAMIL1: cpu time 12.3730: real time 12.3955
|
|
LRDIAG: cpu time 5.7246: real time 5.7303
|
|
LRDIIS: cpu time 35.4626: real time 35.5199
|
|
LRDIAG: cpu time 5.4535: real time 5.4554
|
|
MIXING: cpu time 0.0558: real time 0.0559
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.2092: real time 68.3118
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43252E-05 rms(broyden)= 0.43243E-05
|
|
rms(prec ) = 0.49760E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7115
|
|
2.9649 2.6719 2.4423 2.0407 1.8193 1.3027 0.9986 0.9986 0.9380 0.9380
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42960533
|
|
-V(xc)+E(xc) XCENC = 1.58969992
|
|
PAW double counting = 10.36529574 -10.34862467
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65325787
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47649222 eV
|
|
|
|
energy without entropy = -23.47649222
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3120: real time 4.3167
|
|
HAMIL1: cpu time 12.3022: real time 12.3150
|
|
LRDIAG: cpu time 5.7853: real time 5.7902
|
|
LRDIIS: cpu time 36.6070: real time 36.6706
|
|
LRDIAG: cpu time 5.4809: real time 5.4854
|
|
MIXING: cpu time 0.0427: real time 0.0428
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.4209: real time 69.5160
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24790E-05 rms(broyden)= 0.24788E-05
|
|
rms(prec ) = 0.30447E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6894
|
|
3.0311 2.7470 2.4273 2.2514 1.9285 1.2536 1.2536 1.0141 1.0141 0.9568
|
|
0.7062
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42961190
|
|
-V(xc)+E(xc) XCENC = 1.58970245
|
|
PAW double counting = 10.36542166 -10.34875067
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65325397
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47649243 eV
|
|
|
|
energy without entropy = -23.47649243
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0854: real time 5.0927
|
|
HAMIL1: cpu time 12.8231: real time 12.8355
|
|
LRDIAG: cpu time 5.7883: real time 5.7926
|
|
LRDIIS: cpu time 37.5745: real time 37.6640
|
|
LRDIAG: cpu time 5.4669: real time 5.4724
|
|
MIXING: cpu time 0.0591: real time 0.0591
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.6570: real time 71.7831
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.66415E-06 rms(broyden)= 0.66333E-06
|
|
rms(prec ) = 0.71814E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6247
|
|
3.0257 2.7636 2.4027 2.3072 1.9420 1.2956 1.2956 1.0249 1.0249 0.9477
|
|
0.7909 0.6753
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42961286
|
|
-V(xc)+E(xc) XCENC = 1.58970223
|
|
PAW double counting = 10.36543383 -10.34876289
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65325282
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47649251 eV
|
|
|
|
energy without entropy = -23.47649251
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.551
|
|
dielectric tensor component 3 : 0.000 -0.000 7.306
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0312: real time 0.0315
|
|
FORNL : cpu time 15.5431: real time 15.5590
|
|
STRESS: cpu time 24.8553: real time 24.9101
|
|
FORCOR: cpu time 0.0720: real time 0.0721
|
|
OFIELD: cpu time 0.0098: real time 0.0098
|
|
FORLOC: cpu time 0.0361: real time 0.0361
|
|
FORNL : cpu time 15.5314: real time 15.5350
|
|
STRESS: cpu time 25.0818: real time 25.1333
|
|
FORCOR: cpu time 0.0705: real time 0.0706
|
|
OFIELD: cpu time 0.0060: real time 0.0060
|
|
FORNLD: cpu time 763.2941: real time 764.4577
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.44076 0.23433 0.00008 ( 1.94679 0.00155 -0.00000)
|
|
0.23434 43.46101 -0.00163 ( 0.00155 1.94704 -0.00000)
|
|
0.00001 -0.00158-81.59270 ( -0.00000 -0.00000 -3.82759)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52101 0.00281 0.00000
|
|
0.00281 0.52125 -0.00002
|
|
0.00000 -0.00002 -0.97859
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.56402 0.89144 2.52649 -0.00852 -0.00005 2.62970 ( 0.21283 4.00000)
|
|
1.52403 4.45721 7.58139 0.00858 -0.00002 2.62964 ( 0.21283 4.00000)
|
|
0.00920 0.00000 10.10826 0.00627 0.00006 2.90866 ( 0.21277 4.00000)
|
|
12.34300 0.00000 5.05336 -0.00630 -0.00001 2.90862 ( 0.21277 4.00000)
|
|
0.02000 3.56576 2.52649 -0.00835 -0.00002 2.62962 ( 0.21283 4.00000)
|
|
12.33220 1.78289 7.58139 0.00854 0.00010 2.62949 ( 0.21283 4.00000)
|
|
1.55323 2.67433 10.10826 0.00625 -0.00003 2.90872 ( 0.21277 4.00000)
|
|
1.53482 2.67433 5.05336 -0.00637 -0.00003 2.90871 ( 0.21277 4.00000)
|
|
1.56402 6.24009 2.52649 -0.00852 -0.00005 2.62963 ( 0.21283 4.00000)
|
|
1.52403 9.80586 7.58139 0.00859 0.00006 2.62944 ( 0.21283 4.00000)
|
|
0.00920 5.34865 10.10826 0.00624 0.00001 2.90875 ( 0.21277 4.00000)
|
|
12.34300 5.34865 5.05336 -0.00620 0.00006 2.90873 ( 0.21277 4.00000)
|
|
0.02000 8.91441 2.52649 -0.00857 -0.00004 2.62965 ( 0.21283 4.00000)
|
|
12.33220 7.13154 7.58139 0.00851 0.00006 2.62963 ( 0.21283 4.00000)
|
|
1.55323 8.02298 10.10826 0.00626 0.00002 2.90869 ( 0.21277 4.00000)
|
|
1.53482 8.02298 5.05336 -0.00623 -0.00003 2.90868 ( 0.21277 4.00000)
|
|
4.65207 0.89144 2.52649 -0.00851 -0.00002 2.62972 ( 0.21283 4.00000)
|
|
4.61208 4.45721 7.58139 0.00858 0.00003 2.62960 ( 0.21283 4.00000)
|
|
3.09725 0.00000 10.10826 0.00623 -0.00003 2.90872 ( 0.21277 4.00000)
|
|
3.07885 0.00000 5.05336 -0.00622 0.00001 2.90869 ( 0.21277 4.00000)
|
|
3.10805 3.56576 2.52649 -0.00851 -0.00000 2.62965 ( 0.21283 4.00000)
|
|
3.06805 1.78289 7.58139 0.00854 0.00003 2.62957 ( 0.21283 4.00000)
|
|
4.64128 2.67433 10.10826 0.00635 0.00002 2.90875 ( 0.21277 4.00000)
|
|
4.62287 2.67433 5.05336 -0.00638 -0.00004 2.90872 ( 0.21277 4.00000)
|
|
4.65207 6.24009 2.52649 -0.00854 0.00000 2.62967 ( 0.21283 4.00000)
|
|
4.61208 9.80586 7.58139 0.00854 0.00007 2.62949 ( 0.21283 4.00000)
|
|
3.09725 5.34865 10.10826 0.00629 0.00006 2.90878 ( 0.21277 4.00000)
|
|
3.07885 5.34865 5.05336 -0.00622 0.00002 2.90870 ( 0.21277 4.00000)
|
|
3.10805 8.91441 2.52649 -0.00868 -0.00007 2.62970 ( 0.21283 4.00000)
|
|
3.06805 7.13154 7.58139 0.00846 0.00001 2.62958 ( 0.21283 4.00000)
|
|
4.64128 8.02298 10.10826 0.00637 -0.00008 2.90878 ( 0.21277 4.00000)
|
|
4.62287 8.02298 5.05336 -0.00627 0.00002 2.90867 ( 0.21277 4.00000)
|
|
7.74012 0.89144 2.52649 -0.00855 -0.00001 2.62961 ( 0.21283 4.00000)
|
|
7.70013 4.45721 7.58139 0.00845 0.00004 2.62968 ( 0.21283 4.00000)
|
|
6.18530 0.00000 10.10826 0.00621 0.00008 2.90865 ( 0.21277 4.00000)
|
|
6.16690 0.00000 5.05336 -0.00622 0.00001 2.90865 ( 0.21277 4.00000)
|
|
6.19610 3.56576 2.52649 -0.00852 0.00007 2.62959 ( 0.21283 4.00000)
|
|
6.15610 1.78289 7.58139 0.00849 0.00002 2.62961 ( 0.21283 4.00000)
|
|
7.72933 2.67433 10.10826 0.00637 0.00001 2.90861 ( 0.21277 4.00000)
|
|
7.71092 2.67433 5.05336 -0.00626 0.00001 2.90869 ( 0.21277 4.00000)
|
|
7.74012 6.24009 2.52649 -0.00863 -0.00005 2.62959 ( 0.21283 4.00000)
|
|
7.70013 9.80586 7.58139 0.00865 0.00011 2.62956 ( 0.21283 4.00000)
|
|
6.18530 5.34865 10.10826 0.00635 -0.00001 2.90881 ( 0.21277 4.00000)
|
|
6.16690 5.34865 5.05336 -0.00621 0.00003 2.90869 ( 0.21277 4.00000)
|
|
6.19610 8.91441 2.52649 -0.00854 -0.00014 2.62957 ( 0.21283 4.00000)
|
|
6.15610 7.13154 7.58139 0.00857 0.00009 2.62959 ( 0.21283 4.00000)
|
|
7.72933 8.02298 10.10826 0.00619 -0.00003 2.90873 ( 0.21277 4.00000)
|
|
7.71092 8.02298 5.05336 -0.00636 0.00003 2.90867 ( 0.21277 4.00000)
|
|
10.82817 0.89144 2.52649 -0.00858 -0.00004 2.62977 ( 0.21283 4.00000)
|
|
10.78818 4.45721 7.58139 0.00860 0.00003 2.62956 ( 0.21283 4.00000)
|
|
9.27335 0.00000 10.10826 0.00631 0.00001 2.90867 ( 0.21277 4.00000)
|
|
9.25495 0.00000 5.05336 -0.00616 0.00001 2.90870 ( 0.21277 4.00000)
|
|
9.28415 3.56576 2.52649 -0.00857 -0.00010 2.62958 ( 0.21283 4.00000)
|
|
9.24415 1.78289 7.58139 0.00855 0.00004 2.62958 ( 0.21283 4.00000)
|
|
10.81738 2.67433 10.10826 0.00637 -0.00004 2.90864 ( 0.21277 4.00000)
|
|
10.79897 2.67433 5.05336 -0.00633 -0.00005 2.90874 ( 0.21277 4.00000)
|
|
10.82817 6.24009 2.52649 -0.00845 0.00002 2.62961 ( 0.21283 4.00000)
|
|
10.78818 9.80586 7.58139 0.00854 0.00003 2.62960 ( 0.21283 4.00000)
|
|
9.27335 5.34865 10.10826 0.00626 -0.00002 2.90866 ( 0.21277 4.00000)
|
|
9.25495 5.34865 5.05336 -0.00630 0.00008 2.90871 ( 0.21277 4.00000)
|
|
9.28415 8.91441 2.52649 -0.00846 -0.00005 2.62961 ( 0.21283 4.00000)
|
|
9.24415 7.13154 7.58139 0.00874 0.00012 2.62957 ( 0.21283 4.00000)
|
|
10.81738 8.02298 10.10826 0.00623 0.00001 2.90874 ( 0.21277 4.00000)
|
|
10.79897 8.02298 5.05336 -0.00628 0.00003 2.90863 ( 0.21277 4.00000)
|
|
1.53766 0.89144 4.42750 0.01149 0.00000 -2.73179 ( -0.08973 4.00000)
|
|
1.55039 4.45721 9.48240 -0.01139 -0.00004 -2.73180 ( -0.08973 4.00000)
|
|
0.01987 0.00000 1.89353 -0.00873 0.00007 -2.80298 ( -0.08957 4.00000)
|
|
12.33233 0.00000 6.94843 0.00874 -0.00007 -2.80288 ( -0.08957 4.00000)
|
|
12.34584 3.56576 4.42750 0.01163 0.00000 -2.73182 ( -0.08973 4.00000)
|
|
0.00636 1.78289 9.48240 -0.01142 0.00015 -2.73192 ( -0.08973 4.00000)
|
|
1.56390 2.67433 1.89353 -0.00873 0.00016 -2.80287 ( -0.08957 4.00000)
|
|
1.52415 2.67433 6.94843 0.00850 -0.00002 -2.80283 ( -0.08957 4.00000)
|
|
1.53766 6.24009 4.42750 0.01146 0.00015 -2.73183 ( -0.08973 4.00000)
|
|
1.55039 9.80586 9.48240 -0.01135 0.00011 -2.73187 ( -0.08973 4.00000)
|
|
0.01987 5.34865 1.89353 -0.00864 0.00008 -2.80272 ( -0.08957 4.00000)
|
|
12.33233 5.34865 6.94843 0.00871 -0.00002 -2.80300 ( -0.08957 4.00000)
|
|
12.34584 8.91441 4.42750 0.01142 0.00011 -2.73194 ( -0.08973 4.00000)
|
|
0.00636 7.13154 9.48240 -0.01154 -0.00002 -2.73195 ( -0.08973 4.00000)
|
|
1.56390 8.02298 1.89353 -0.00868 0.00006 -2.80295 ( -0.08957 4.00000)
|
|
1.52415 8.02298 6.94843 0.00873 0.00013 -2.80286 ( -0.08957 4.00000)
|
|
4.62571 0.89144 4.42750 0.01138 0.00002 -2.73173 ( -0.08973 4.00000)
|
|
4.63844 4.45721 9.48240 -0.01151 -0.00008 -2.73182 ( -0.08973 4.00000)
|
|
3.10792 0.00000 1.89353 -0.00870 0.00012 -2.80286 ( -0.08957 4.00000)
|
|
3.06818 0.00000 6.94843 0.00860 -0.00005 -2.80295 ( -0.08957 4.00000)
|
|
3.08169 3.56576 4.42750 0.01153 -0.00001 -2.73142 ( -0.08973 4.00000)
|
|
3.09441 1.78289 9.48240 -0.01151 0.00006 -2.73191 ( -0.08973 4.00000)
|
|
4.65195 2.67433 1.89353 -0.00870 0.00004 -2.80277 ( -0.08957 4.00000)
|
|
4.61220 2.67433 6.94843 0.00858 -0.00009 -2.80298 ( -0.08957 4.00000)
|
|
4.62571 6.24009 4.42750 0.01150 -0.00001 -2.73195 ( -0.08973 4.00000)
|
|
4.63844 9.80586 9.48240 -0.01146 0.00017 -2.73187 ( -0.08973 4.00000)
|
|
3.10792 5.34865 1.89353 -0.00868 0.00006 -2.80280 ( -0.08957 4.00000)
|
|
3.06818 5.34865 6.94843 0.00872 0.00021 -2.80311 ( -0.08957 4.00000)
|
|
3.08169 8.91441 4.42750 0.01124 -0.00005 -2.73178 ( -0.08973 4.00000)
|
|
3.09441 7.13154 9.48240 -0.01164 -0.00021 -2.73178 ( -0.08973 4.00000)
|
|
4.65195 8.02298 1.89353 -0.00860 0.00008 -2.80286 ( -0.08957 4.00000)
|
|
4.61220 8.02298 6.94843 0.00865 -0.00002 -2.80292 ( -0.08957 4.00000)
|
|
7.71376 0.89144 4.42750 0.01155 -0.00004 -2.73204 ( -0.08973 4.00000)
|
|
7.72649 4.45721 9.48240 -0.01163 0.00004 -2.73187 ( -0.08973 4.00000)
|
|
6.19597 0.00000 1.89353 -0.00869 0.00009 -2.80291 ( -0.08957 4.00000)
|
|
6.15623 0.00000 6.94843 0.00882 0.00014 -2.80316 ( -0.08957 4.00000)
|
|
6.16974 3.56576 4.42750 0.01154 0.00001 -2.73171 ( -0.08973 4.00000)
|
|
6.18246 1.78289 9.48240 -0.01166 0.00003 -2.73189 ( -0.08973 4.00000)
|
|
7.74000 2.67433 1.89353 -0.00870 0.00013 -2.80309 ( -0.08957 4.00000)
|
|
7.70025 2.67433 6.94843 0.00860 0.00015 -2.80293 ( -0.08957 4.00000)
|
|
7.71376 6.24009 4.42750 0.01139 -0.00006 -2.73185 ( -0.08973 4.00000)
|
|
7.72649 9.80586 9.48240 -0.01128 0.00015 -2.73194 ( -0.08973 4.00000)
|
|
6.19597 5.34865 1.89353 -0.00864 0.00004 -2.80300 ( -0.08957 4.00000)
|
|
6.15623 5.34865 6.94843 0.00877 0.00003 -2.80270 ( -0.08957 4.00000)
|
|
6.16974 8.91441 4.42750 0.01145 -0.00000 -2.73179 ( -0.08973 4.00000)
|
|
6.18246 7.13154 9.48240 -0.01152 0.00020 -2.73155 ( -0.08973 4.00000)
|
|
7.74000 8.02298 1.89353 -0.00887 0.00004 -2.80282 ( -0.08957 4.00000)
|
|
7.70025 8.02298 6.94843 0.00849 0.00005 -2.80300 ( -0.08957 4.00000)
|
|
10.80181 0.89144 4.42750 0.01124 -0.00001 -2.73177 ( -0.08973 4.00000)
|
|
10.81454 4.45721 9.48240 -0.01124 0.00006 -2.73186 ( -0.08973 4.00000)
|
|
9.28402 0.00000 1.89353 -0.00863 0.00012 -2.80310 ( -0.08957 4.00000)
|
|
9.24428 0.00000 6.94843 0.00866 -0.00001 -2.80306 ( -0.08957 4.00000)
|
|
9.25779 3.56576 4.42750 0.01149 -0.00008 -2.73174 ( -0.08973 4.00000)
|
|
9.27051 1.78289 9.48240 -0.01165 0.00016 -2.73193 ( -0.08973 4.00000)
|
|
10.82805 2.67433 1.89353 -0.00879 0.00005 -2.80297 ( -0.08957 4.00000)
|
|
10.78830 2.67433 6.94843 0.00872 -0.00011 -2.80299 ( -0.08957 4.00000)
|
|
10.80181 6.24009 4.42750 0.01152 0.00009 -2.73172 ( -0.08973 4.00000)
|
|
10.81454 9.80586 9.48240 -0.01161 -0.00009 -2.73178 ( -0.08973 4.00000)
|
|
9.28402 5.34865 1.89353 -0.00872 0.00006 -2.80286 ( -0.08957 4.00000)
|
|
9.24428 5.34865 6.94843 0.00868 0.00003 -2.80290 ( -0.08957 4.00000)
|
|
9.25779 8.91441 4.42750 0.01162 -0.00009 -2.73193 ( -0.08973 4.00000)
|
|
9.27051 7.13154 9.48240 -0.01125 0.00012 -2.73175 ( -0.08973 4.00000)
|
|
10.82805 8.02298 1.89353 -0.00863 0.00008 -2.80291 ( -0.08957 4.00000)
|
|
10.78830 8.02298 6.94843 0.00865 0.00004 -2.80310 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00004 0.00298 0.11370
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007563 -0.001516 0.000005
|
|
-0.001515 7.003160 -0.000055
|
|
0.000000 -0.000029 7.305665
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007563 -0.001516 0.000005
|
|
-0.001515 7.003160 -0.000055
|
|
0.000000 -0.000029 7.305665
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00067 0.00124 -0.00042 -0.00029 -0.06395 48.53699
|
|
y -0.00020 0.00151 -0.00024 -0.00092 48.55107 -0.06349
|
|
z 43.44076 43.46101 -81.59270 0.23434 -0.00158 0.00008
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00001 0.00001 -0.00000 -0.00000 -0.00077 0.58213
|
|
y -0.00000 0.00002 -0.00000 -0.00001 0.58230 -0.00076
|
|
z 0.52101 0.52125 -0.97859 0.00281 -0.00002 0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.66929 -0.00033 -0.00500
|
|
2 -0.00037 2.66901 -0.00012
|
|
3 -0.00852 -0.00007 2.62881
|
|
ion 2
|
|
1 2.66934 -0.00039 0.00502
|
|
2 -0.00033 2.66899 0.00013
|
|
3 0.00858 -0.00004 2.62875
|
|
ion 3
|
|
1 2.67684 -0.00303 -0.00048
|
|
2 -0.00299 2.67663 0.00002
|
|
3 0.00627 0.00004 2.90777
|
|
ion 4
|
|
1 2.67672 -0.00306 0.00032
|
|
2 -0.00303 2.67662 -0.00001
|
|
3 -0.00630 -0.00003 2.90774
|
|
ion 5
|
|
1 2.66927 -0.00027 -0.00494
|
|
2 -0.00035 2.66901 -0.00005
|
|
3 -0.00835 -0.00005 2.62873
|
|
ion 6
|
|
1 2.66929 -0.00020 0.00489
|
|
2 -0.00031 2.66898 0.00005
|
|
3 0.00854 0.00007 2.62860
|
|
ion 7
|
|
1 2.67681 -0.00284 -0.00039
|
|
2 -0.00308 2.67670 0.00001
|
|
3 0.00625 -0.00006 2.90783
|
|
ion 8
|
|
1 2.67693 -0.00293 0.00043
|
|
2 -0.00298 2.67671 -0.00006
|
|
3 -0.00637 -0.00006 2.90782
|
|
ion 9
|
|
1 2.66924 -0.00030 -0.00500
|
|
2 -0.00034 2.66900 -0.00011
|
|
3 -0.00852 -0.00007 2.62874
|
|
ion 10
|
|
1 2.66942 -0.00030 0.00506
|
|
2 -0.00038 2.66896 0.00004
|
|
3 0.00859 0.00003 2.62856
|
|
ion 11
|
|
1 2.67678 -0.00301 -0.00030
|
|
2 -0.00305 2.67664 0.00003
|
|
3 0.00624 -0.00001 2.90786
|
|
ion 12
|
|
1 2.67690 -0.00300 0.00041
|
|
2 -0.00305 2.67659 -0.00005
|
|
3 -0.00620 0.00004 2.90784
|
|
ion 13
|
|
1 2.66925 -0.00039 -0.00499
|
|
2 -0.00036 2.66897 -0.00012
|
|
3 -0.00857 -0.00006 2.62876
|
|
ion 14
|
|
1 2.66929 -0.00034 0.00487
|
|
2 -0.00031 2.66907 -0.00000
|
|
3 0.00852 0.00004 2.62874
|
|
ion 15
|
|
1 2.67691 -0.00304 -0.00039
|
|
2 -0.00294 2.67656 0.00004
|
|
3 0.00626 -0.00000 2.90780
|
|
ion 16
|
|
1 2.67681 -0.00305 0.00028
|
|
2 -0.00296 2.67665 -0.00001
|
|
3 -0.00623 -0.00005 2.90780
|
|
ion 17
|
|
1 2.66923 -0.00037 -0.00489
|
|
2 -0.00035 2.66900 -0.00005
|
|
3 -0.00851 -0.00005 2.62883
|
|
ion 18
|
|
1 2.66933 -0.00034 0.00497
|
|
2 -0.00037 2.66912 0.00016
|
|
3 0.00858 0.00001 2.62871
|
|
ion 19
|
|
1 2.67684 -0.00298 -0.00034
|
|
2 -0.00299 2.67658 0.00005
|
|
3 0.00624 -0.00005 2.90783
|
|
ion 20
|
|
1 2.67692 -0.00309 0.00041
|
|
2 -0.00298 2.67656 0.00003
|
|
3 -0.00622 -0.00002 2.90780
|
|
ion 21
|
|
1 2.66930 -0.00027 -0.00496
|
|
2 -0.00027 2.66900 -0.00008
|
|
3 -0.00851 -0.00003 2.62876
|
|
ion 22
|
|
1 2.66926 -0.00027 0.00488
|
|
2 -0.00022 2.66898 0.00003
|
|
3 0.00854 0.00001 2.62869
|
|
ion 23
|
|
1 2.67682 -0.00294 -0.00047
|
|
2 -0.00300 2.67678 -0.00003
|
|
3 0.00635 -0.00001 2.90786
|
|
ion 24
|
|
1 2.67682 -0.00295 0.00040
|
|
2 -0.00304 2.67666 -0.00014
|
|
3 -0.00638 -0.00006 2.90783
|
|
ion 25
|
|
1 2.66929 -0.00036 -0.00501
|
|
2 -0.00033 2.66893 -0.00010
|
|
3 -0.00854 -0.00002 2.62878
|
|
ion 26
|
|
1 2.66929 -0.00031 0.00508
|
|
2 -0.00045 2.66892 0.00002
|
|
3 0.00854 0.00005 2.62861
|
|
ion 27
|
|
1 2.67683 -0.00310 -0.00035
|
|
2 -0.00297 2.67668 0.00003
|
|
3 0.00629 0.00003 2.90789
|
|
ion 28
|
|
1 2.67686 -0.00298 0.00041
|
|
2 -0.00296 2.67662 -0.00005
|
|
3 -0.00622 -0.00001 2.90781
|
|
ion 29
|
|
1 2.66928 -0.00036 -0.00501
|
|
2 -0.00034 2.66890 -0.00009
|
|
3 -0.00868 -0.00009 2.62881
|
|
ion 30
|
|
1 2.66939 -0.00037 0.00499
|
|
2 -0.00034 2.66910 0.00003
|
|
3 0.00846 -0.00001 2.62869
|
|
ion 31
|
|
1 2.67681 -0.00295 -0.00043
|
|
2 -0.00293 2.67652 0.00004
|
|
3 0.00638 -0.00010 2.90789
|
|
ion 32
|
|
1 2.67688 -0.00297 0.00038
|
|
2 -0.00308 2.67660 -0.00000
|
|
3 -0.00627 -0.00001 2.90778
|
|
ion 33
|
|
1 2.66926 -0.00038 -0.00496
|
|
2 -0.00034 2.66901 -0.00014
|
|
3 -0.00855 -0.00003 2.62872
|
|
ion 34
|
|
1 2.66928 -0.00036 0.00500
|
|
2 -0.00040 2.66909 0.00014
|
|
3 0.00845 0.00001 2.62880
|
|
ion 35
|
|
1 2.67680 -0.00303 -0.00041
|
|
2 -0.00301 2.67665 0.00002
|
|
3 0.00621 0.00006 2.90776
|
|
ion 36
|
|
1 2.67679 -0.00301 0.00041
|
|
2 -0.00299 2.67659 -0.00011
|
|
3 -0.00622 -0.00001 2.90776
|
|
ion 37
|
|
1 2.66938 -0.00029 -0.00492
|
|
2 -0.00024 2.66903 -0.00007
|
|
3 -0.00852 0.00004 2.62870
|
|
ion 38
|
|
1 2.66932 -0.00033 0.00488
|
|
2 -0.00035 2.66904 0.00008
|
|
3 0.00849 -0.00001 2.62872
|
|
ion 39
|
|
1 2.67685 -0.00293 -0.00037
|
|
2 -0.00305 2.67677 -0.00000
|
|
3 0.00637 -0.00001 2.90773
|
|
ion 40
|
|
1 2.67687 -0.00296 0.00040
|
|
2 -0.00302 2.67671 -0.00009
|
|
3 -0.00626 -0.00001 2.90780
|
|
ion 41
|
|
1 2.66922 -0.00026 -0.00500
|
|
2 -0.00039 2.66898 -0.00016
|
|
3 -0.00863 -0.00008 2.62871
|
|
ion 42
|
|
1 2.66933 -0.00034 0.00500
|
|
2 -0.00032 2.66905 0.00007
|
|
3 0.00865 0.00008 2.62867
|
|
ion 43
|
|
1 2.67681 -0.00296 -0.00037
|
|
2 -0.00298 2.67666 -0.00006
|
|
3 0.00635 -0.00004 2.90792
|
|
ion 44
|
|
1 2.67685 -0.00299 0.00040
|
|
2 -0.00300 2.67666 0.00005
|
|
3 -0.00621 0.00000 2.90780
|
|
ion 45
|
|
1 2.66929 -0.00032 -0.00493
|
|
2 -0.00033 2.66896 -0.00015
|
|
3 -0.00854 -0.00016 2.62868
|
|
ion 46
|
|
1 2.66927 -0.00035 0.00495
|
|
2 -0.00043 2.66905 0.00007
|
|
3 0.00857 0.00007 2.62870
|
|
ion 47
|
|
1 2.67686 -0.00296 -0.00035
|
|
2 -0.00307 2.67655 0.00009
|
|
3 0.00619 -0.00005 2.90784
|
|
ion 48
|
|
1 2.67671 -0.00305 0.00037
|
|
2 -0.00303 2.67666 -0.00002
|
|
3 -0.00636 0.00001 2.90778
|
|
ion 49
|
|
1 2.66920 -0.00037 -0.00493
|
|
2 -0.00030 2.66893 -0.00010
|
|
3 -0.00858 -0.00006 2.62888
|
|
ion 50
|
|
1 2.66933 -0.00032 0.00504
|
|
2 -0.00028 2.66901 0.00016
|
|
3 0.00860 0.00001 2.62867
|
|
ion 51
|
|
1 2.67687 -0.00303 -0.00034
|
|
2 -0.00303 2.67667 0.00006
|
|
3 0.00631 -0.00001 2.90778
|
|
ion 52
|
|
1 2.67689 -0.00298 0.00042
|
|
2 -0.00302 2.67659 0.00002
|
|
3 -0.00616 -0.00001 2.90781
|
|
ion 53
|
|
1 2.66930 -0.00029 -0.00487
|
|
2 -0.00027 2.66901 -0.00006
|
|
3 -0.00857 -0.00012 2.62869
|
|
ion 54
|
|
1 2.66921 -0.00029 0.00491
|
|
2 -0.00027 2.66904 0.00013
|
|
3 0.00856 0.00001 2.62869
|
|
ion 55
|
|
1 2.67683 -0.00293 -0.00043
|
|
2 -0.00302 2.67672 -0.00002
|
|
3 0.00637 -0.00006 2.90775
|
|
ion 56
|
|
1 2.67667 -0.00300 0.00036
|
|
2 -0.00300 2.67662 -0.00009
|
|
3 -0.00633 -0.00008 2.90785
|
|
ion 57
|
|
1 2.66931 -0.00029 -0.00499
|
|
2 -0.00034 2.66894 -0.00011
|
|
3 -0.00845 0.00000 2.62873
|
|
ion 58
|
|
1 2.66924 -0.00033 0.00500
|
|
2 -0.00030 2.66903 0.00004
|
|
3 0.00854 0.00001 2.62871
|
|
ion 59
|
|
1 2.67684 -0.00300 -0.00039
|
|
2 -0.00305 2.67658 0.00005
|
|
3 0.00626 -0.00004 2.90777
|
|
ion 60
|
|
1 2.67680 -0.00300 0.00042
|
|
2 -0.00295 2.67662 -0.00008
|
|
3 -0.00630 0.00006 2.90782
|
|
ion 61
|
|
1 2.66925 -0.00038 -0.00502
|
|
2 -0.00034 2.66893 -0.00008
|
|
3 -0.00846 -0.00007 2.62872
|
|
ion 62
|
|
1 2.66931 -0.00036 0.00501
|
|
2 -0.00024 2.66909 0.00012
|
|
3 0.00874 0.00009 2.62868
|
|
ion 63
|
|
1 2.67684 -0.00301 -0.00029
|
|
2 -0.00298 2.67653 0.00008
|
|
3 0.00623 -0.00002 2.90785
|
|
ion 64
|
|
1 2.67690 -0.00306 0.00038
|
|
2 -0.00299 2.67660 -0.00003
|
|
3 -0.00628 0.00001 2.90774
|
|
ion 65
|
|
1 -2.69587 0.00391 0.00216
|
|
2 0.00375 -2.69548 0.00006
|
|
3 0.01149 -0.00002 -2.73268
|
|
ion 66
|
|
1 -2.69572 0.00367 -0.00216
|
|
2 0.00388 -2.69538 -0.00012
|
|
3 -0.01139 -0.00006 -2.73269
|
|
ion 67
|
|
1 -2.65041 -0.00056 0.00314
|
|
2 -0.00053 -2.65037 0.00037
|
|
3 -0.00873 0.00005 -2.80386
|
|
ion 68
|
|
1 -2.65035 -0.00046 -0.00315
|
|
2 -0.00041 -2.65034 -0.00022
|
|
3 0.00874 -0.00010 -2.80377
|
|
ion 69
|
|
1 -2.69573 0.00401 0.00209
|
|
2 0.00396 -2.69541 0.00003
|
|
3 0.01163 -0.00002 -2.73271
|
|
ion 70
|
|
1 -2.69583 0.00397 -0.00227
|
|
2 0.00401 -2.69533 -0.00013
|
|
3 -0.01142 0.00013 -2.73280
|
|
ion 71
|
|
1 -2.65049 -0.00046 0.00311
|
|
2 -0.00056 -2.65041 0.00014
|
|
3 -0.00873 0.00014 -2.80376
|
|
ion 72
|
|
1 -2.65023 -0.00041 -0.00321
|
|
2 -0.00054 -2.65026 -0.00023
|
|
3 0.00850 -0.00004 -2.80372
|
|
ion 73
|
|
1 -2.69583 0.00384 0.00227
|
|
2 0.00380 -2.69550 0.00024
|
|
3 0.01146 0.00013 -2.73272
|
|
ion 74
|
|
1 -2.69582 0.00388 -0.00226
|
|
2 0.00386 -2.69534 -0.00015
|
|
3 -0.01135 0.00008 -2.73276
|
|
ion 75
|
|
1 -2.65047 -0.00046 0.00322
|
|
2 -0.00061 -2.65030 0.00015
|
|
3 -0.00864 0.00006 -2.80361
|
|
ion 76
|
|
1 -2.65026 -0.00052 -0.00304
|
|
2 -0.00060 -2.65017 -0.00013
|
|
3 0.00871 -0.00005 -2.80389
|
|
ion 77
|
|
1 -2.69578 0.00377 0.00233
|
|
2 0.00376 -2.69554 0.00010
|
|
3 0.01142 0.00009 -2.73283
|
|
ion 78
|
|
1 -2.69588 0.00368 -0.00226
|
|
2 0.00374 -2.69523 -0.00010
|
|
3 -0.01154 -0.00004 -2.73284
|
|
ion 79
|
|
1 -2.65035 -0.00057 0.00311
|
|
2 -0.00055 -2.65029 0.00009
|
|
3 -0.00868 0.00003 -2.80384
|
|
ion 80
|
|
1 -2.65017 -0.00060 -0.00326
|
|
2 -0.00051 -2.65005 -0.00016
|
|
3 0.00873 0.00010 -2.80375
|
|
ion 81
|
|
1 -2.69585 0.00380 0.00224
|
|
2 0.00386 -2.69533 0.00007
|
|
3 0.01138 -0.00001 -2.73261
|
|
ion 82
|
|
1 -2.69572 0.00381 -0.00225
|
|
2 0.00381 -2.69516 -0.00009
|
|
3 -0.01151 -0.00010 -2.73271
|
|
ion 83
|
|
1 -2.65045 -0.00048 0.00305
|
|
2 -0.00052 -2.65036 -0.00003
|
|
3 -0.00870 0.00010 -2.80375
|
|
ion 84
|
|
1 -2.65042 -0.00042 -0.00305
|
|
2 -0.00045 -2.65030 -0.00009
|
|
3 0.00860 -0.00007 -2.80383
|
|
ion 85
|
|
1 -2.69572 0.00374 0.00222
|
|
2 0.00398 -2.69552 0.00012
|
|
3 0.01153 -0.00003 -2.73231
|
|
ion 86
|
|
1 -2.69579 0.00384 -0.00236
|
|
2 0.00407 -2.69528 -0.00015
|
|
3 -0.01151 0.00004 -2.73280
|
|
ion 87
|
|
1 -2.65043 -0.00055 0.00333
|
|
2 -0.00055 -2.65021 0.00018
|
|
3 -0.00870 0.00002 -2.80365
|
|
ion 88
|
|
1 -2.65020 -0.00051 -0.00322
|
|
2 -0.00053 -2.65024 -0.00019
|
|
3 0.00858 -0.00011 -2.80387
|
|
ion 89
|
|
1 -2.69576 0.00399 0.00233
|
|
2 0.00388 -2.69541 0.00024
|
|
3 0.01150 -0.00003 -2.73284
|
|
ion 90
|
|
1 -2.69589 0.00387 -0.00218
|
|
2 0.00397 -2.69545 -0.00012
|
|
3 -0.01146 0.00014 -2.73276
|
|
ion 91
|
|
1 -2.65034 -0.00056 0.00314
|
|
2 -0.00057 -2.65029 0.00009
|
|
3 -0.00868 0.00003 -2.80369
|
|
ion 92
|
|
1 -2.65016 -0.00050 -0.00320
|
|
2 -0.00055 -2.65004 -0.00014
|
|
3 0.00872 0.00018 -2.80400
|
|
ion 93
|
|
1 -2.69569 0.00400 0.00212
|
|
2 0.00396 -2.69544 0.00008
|
|
3 0.01124 -0.00008 -2.73267
|
|
ion 94
|
|
1 -2.69588 0.00393 -0.00233
|
|
2 0.00366 -2.69520 -0.00013
|
|
3 -0.01164 -0.00023 -2.73267
|
|
ion 95
|
|
1 -2.65047 -0.00058 0.00296
|
|
2 -0.00060 -2.65031 0.00029
|
|
3 -0.00860 0.00005 -2.80374
|
|
ion 96
|
|
1 -2.65016 -0.00053 -0.00318
|
|
2 -0.00054 -2.65025 -0.00013
|
|
3 0.00865 -0.00004 -2.80381
|
|
ion 97
|
|
1 -2.69584 0.00398 0.00226
|
|
2 0.00384 -2.69545 0.00013
|
|
3 0.01155 -0.00006 -2.73293
|
|
ion 98
|
|
1 -2.69581 0.00374 -0.00217
|
|
2 0.00373 -2.69528 0.00005
|
|
3 -0.01163 0.00002 -2.73276
|
|
ion 99
|
|
1 -2.65035 -0.00058 0.00320
|
|
2 -0.00050 -2.65038 0.00020
|
|
3 -0.00869 0.00007 -2.80380
|
|
ion 100
|
|
1 -2.65035 -0.00038 -0.00306
|
|
2 -0.00041 -2.65013 -0.00013
|
|
3 0.00882 0.00012 -2.80405
|
|
ion 101
|
|
1 -2.69573 0.00390 0.00218
|
|
2 0.00394 -2.69559 0.00029
|
|
3 0.01154 -0.00002 -2.73259
|
|
ion 102
|
|
1 -2.69578 0.00375 -0.00232
|
|
2 0.00379 -2.69518 -0.00027
|
|
3 -0.01166 0.00000 -2.73277
|
|
ion 103
|
|
1 -2.65041 -0.00040 0.00312
|
|
2 -0.00072 -2.65038 0.00023
|
|
3 -0.00870 0.00011 -2.80398
|
|
ion 104
|
|
1 -2.65017 -0.00054 -0.00320
|
|
2 -0.00056 -2.65008 -0.00025
|
|
3 0.00860 0.00013 -2.80382
|
|
ion 105
|
|
1 -2.69588 0.00384 0.00221
|
|
2 0.00378 -2.69551 0.00010
|
|
3 0.01139 -0.00008 -2.73274
|
|
ion 106
|
|
1 -2.69578 0.00375 -0.00222
|
|
2 0.00394 -2.69518 -0.00011
|
|
3 -0.01128 0.00013 -2.73283
|
|
ion 107
|
|
1 -2.65043 -0.00046 0.00303
|
|
2 -0.00055 -2.65026 0.00026
|
|
3 -0.00864 0.00001 -2.80389
|
|
ion 108
|
|
1 -2.65017 -0.00060 -0.00311
|
|
2 -0.00037 -2.65009 -0.00000
|
|
3 0.00877 0.00001 -2.80359
|
|
ion 109
|
|
1 -2.69577 0.00384 0.00225
|
|
2 0.00387 -2.69533 0.00015
|
|
3 0.01146 -0.00003 -2.73268
|
|
ion 110
|
|
1 -2.69589 0.00390 -0.00241
|
|
2 0.00387 -2.69535 -0.00007
|
|
3 -0.01152 0.00018 -2.73243
|
|
ion 111
|
|
1 -2.65034 -0.00059 0.00317
|
|
2 -0.00056 -2.65034 0.00015
|
|
3 -0.00887 0.00001 -2.80371
|
|
ion 112
|
|
1 -2.65031 -0.00043 -0.00305
|
|
2 -0.00051 -2.65017 -0.00026
|
|
3 0.00849 0.00003 -2.80389
|
|
ion 113
|
|
1 -2.69579 0.00369 0.00230
|
|
2 0.00396 -2.69539 0.00020
|
|
3 0.01124 -0.00003 -2.73266
|
|
ion 114
|
|
1 -2.69584 0.00385 -0.00222
|
|
2 0.00393 -2.69551 -0.00022
|
|
3 -0.01124 0.00003 -2.73274
|
|
ion 115
|
|
1 -2.65038 -0.00055 0.00317
|
|
2 -0.00052 -2.65019 0.00008
|
|
3 -0.00863 0.00009 -2.80399
|
|
ion 116
|
|
1 -2.65033 -0.00062 -0.00311
|
|
2 -0.00061 -2.65025 -0.00008
|
|
3 0.00866 -0.00003 -2.80395
|
|
ion 117
|
|
1 -2.69574 0.00363 0.00220
|
|
2 0.00384 -2.69544 -0.00000
|
|
3 0.01149 -0.00011 -2.73263
|
|
ion 118
|
|
1 -2.69577 0.00366 -0.00206
|
|
2 0.00383 -2.69526 -0.00004
|
|
3 -0.01165 0.00014 -2.73282
|
|
ion 119
|
|
1 -2.65039 -0.00057 0.00320
|
|
2 -0.00042 -2.65026 0.00013
|
|
3 -0.00879 0.00002 -2.80386
|
|
ion 120
|
|
1 -2.65019 -0.00057 -0.00307
|
|
2 -0.00041 -2.65046 -0.00009
|
|
3 0.00872 -0.00013 -2.80388
|
|
ion 121
|
|
1 -2.69579 0.00396 0.00225
|
|
2 0.00389 -2.69559 0.00021
|
|
3 0.01152 0.00007 -2.73261
|
|
ion 122
|
|
1 -2.69573 0.00370 -0.00206
|
|
2 0.00380 -2.69515 -0.00010
|
|
3 -0.01161 -0.00011 -2.73267
|
|
ion 123
|
|
1 -2.65033 -0.00044 0.00314
|
|
2 -0.00055 -2.65029 0.00003
|
|
3 -0.00872 0.00004 -2.80375
|
|
ion 124
|
|
1 -2.65031 -0.00043 -0.00309
|
|
2 -0.00054 -2.65040 -0.00009
|
|
3 0.00868 0.00001 -2.80379
|
|
ion 125
|
|
1 -2.69581 0.00396 0.00222
|
|
2 0.00388 -2.69544 0.00018
|
|
3 0.01162 -0.00011 -2.73282
|
|
ion 126
|
|
1 -2.69587 0.00389 -0.00242
|
|
2 0.00391 -2.69536 -0.00008
|
|
3 -0.01125 0.00009 -2.73264
|
|
ion 127
|
|
1 -2.65034 -0.00063 0.00311
|
|
2 -0.00049 -2.65028 0.00016
|
|
3 -0.00863 0.00006 -2.80379
|
|
ion 128
|
|
1 -2.65022 -0.00053 -0.00312
|
|
2 -0.00062 -2.65020 -0.00007
|
|
3 0.00865 0.00001 -2.80399
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 13612.9427: real time 13632.8185
|
|
4ORBIT: cpu time 0.0000: real time 0.0000
|
|
|
|
total amount of memory used by VASP MPI-rank0 2261005. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93308. kBytes
|
|
fftplans : 113644. kBytes
|
|
grid : 202836. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 1820824. kBytes
|
|
|
|
|
|
|
|
General timing and accounting informations for this job:
|
|
========================================================
|
|
|
|
Total CPU time used (sec): 13659.329
|
|
User time (sec): 13481.128
|
|
System time (sec): 178.201
|
|
Elapsed time (sec): 13680.483
|
|
|
|
Maximum memory used (kb): 11813268.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24458804
|
|
Major page faults: 1
|
|
Voluntary context switches: 259581
|