10662 lines
434 KiBLFS
Plaintext
10662 lines
434 KiBLFS
Plaintext
vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
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executed on LinuxNV date 2024.11.23 13:45:46
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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 0.126 0.083 0.250- 83 1.87 71 1.89 65 1.90 67 1.91 20 3.09 19 3.09 5 3.09 21 3.09
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13 3.09 17 3.09 49 3.09 29 3.09 8 3.09 7 3.09 4 3.10 3 3.10
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2 0.126 0.417 0.750- 92 1.87 72 1.89 66 1.90 76 1.91 27 3.09 28 3.09 6 3.09 14 3.09
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22 3.09 30 3.09 18 3.09 50 3.09 7 3.09 8 3.09 11 3.10 12 3.10
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3 0.999 0.000 1.000- 122 1.87 70 1.89 67 1.90 74 1.91 58 3.09 49 3.09 55 3.09 63 3.09
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7 3.09 15 3.09 51 3.09 19 3.09 6 3.09 13 3.09 10 3.10 1 3.10
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4 0.999 0.000 0.500- 113 1.87 77 1.89 68 1.90 65 1.91 49 3.09 58 3.09 56 3.09 8 3.09
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64 3.09 16 3.09 52 3.09 20 3.09 13 3.09 6 3.09 1 3.10 10 3.10
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5 0.001 0.333 0.250- 71 1.87 75 1.89 69 1.90 119 1.91 8 3.08 7 3.09 1 3.09 49 3.09
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9 3.09 21 3.09 57 3.09 53 3.09 12 3.09 11 3.09 56 3.10 55 3.10
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6 0.001 0.167 0.750- 72 1.87 68 1.89 70 1.90 120 1.91 7 3.08 8 3.09 2 3.09 10 3.09
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22 3.09 50 3.09 58 3.09 54 3.09 3 3.09 4 3.09 55 3.10 56 3.10
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7 0.124 0.250 1.000- 70 1.87 66 1.89 71 1.90 86 1.91 6 3.08 5 3.09 19 3.09 27 3.09
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3 3.09 11 3.09 23 3.09 55 3.09 2 3.09 1 3.09 22 3.10 21 3.10
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8 0.124 0.250 0.500- 69 1.87 65 1.89 72 1.90 85 1.91 5 3.08 6 3.09 20 3.09 4 3.09
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28 3.09 12 3.09 24 3.09 56 3.09 1 3.09 2 3.09 21 3.10 22 3.10
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9 0.126 0.583 0.250- 91 1.87 79 1.89 73 1.90 75 1.91 28 3.09 27 3.09 5 3.09 13 3.09
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21 3.09 29 3.09 25 3.09 57 3.09 16 3.09 15 3.09 12 3.10 11 3.10
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10 0.126 0.917 0.750- 84 1.87 80 1.89 74 1.90 68 1.91 19 3.09 20 3.09 6 3.09 14 3.09
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22 3.09 30 3.09 26 3.09 58 3.09 15 3.09 16 3.09 3 3.10 4 3.10
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11 0.999 0.500 1.000- 114 1.87 78 1.89 75 1.90 66 1.91 50 3.09 57 3.09 55 3.09 63 3.09
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7 3.09 15 3.09 59 3.09 27 3.09 14 3.09 5 3.09 2 3.10 9 3.10
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12 0.999 0.500 0.500- 121 1.87 69 1.89 76 1.90 73 1.91 57 3.09 50 3.09 56 3.09 64 3.09
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8 3.09 16 3.09 60 3.09 28 3.09 5 3.09 14 3.09 9 3.10 2 3.10
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13 0.001 0.833 0.250- 79 1.87 67 1.89 77 1.90 127 1.91 16 3.08 15 3.09 9 3.09 29 3.09
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57 3.09 1 3.09 49 3.09 61 3.09 4 3.09 3 3.09 64 3.10 63 3.10
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14 0.001 0.667 0.750- 80 1.87 76 1.89 78 1.90 128 1.91 15 3.08 16 3.09 2 3.09 10 3.09
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30 3.09 50 3.09 58 3.09 62 3.09 11 3.09 12 3.09 63 3.10 64 3.10
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15 0.124 0.750 1.000- 78 1.87 74 1.89 79 1.90 94 1.91 14 3.08 13 3.09 19 3.09 27 3.09
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3 3.09 11 3.09 31 3.09 63 3.09 10 3.09 9 3.09 30 3.10 29 3.10
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16 0.124 0.750 0.500- 77 1.87 73 1.89 80 1.90 93 1.91 13 3.08 14 3.09 28 3.09 12 3.09
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20 3.09 4 3.09 32 3.09 64 3.09 9 3.09 10 3.09 29 3.10 30 3.10
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17 0.376 0.083 0.250- 99 1.87 87 1.89 81 1.90 83 1.91 36 3.09 35 3.09 21 3.09 37 3.09
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33 3.09 1 3.09 29 3.09 45 3.09 24 3.09 23 3.09 20 3.10 19 3.10
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18 0.376 0.417 0.750- 108 1.87 88 1.89 82 1.90 92 1.91 43 3.09 44 3.09 38 3.09 22 3.09
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30 3.09 46 3.09 2 3.09 34 3.09 23 3.09 24 3.09 27 3.10 28 3.10
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19 0.249 0.000 1.000- 74 1.87 86 1.89 83 1.90 90 1.91 10 3.09 1 3.09 7 3.09 15 3.09
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23 3.09 31 3.09 35 3.09 3 3.09 22 3.09 29 3.09 26 3.10 17 3.10
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20 0.249 0.000 0.500- 65 1.87 93 1.89 84 1.90 81 1.91 1 3.09 10 3.09 8 3.09 24 3.09
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16 3.09 32 3.09 36 3.09 4 3.09 29 3.09 22 3.09 17 3.10 26 3.10
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21 0.251 0.333 0.250- 87 1.87 91 1.89 85 1.90 71 1.91 24 3.09 23 3.09 1 3.09 17 3.09
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9 3.09 25 3.09 5 3.09 37 3.09 28 3.09 27 3.09 8 3.10 7 3.10
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22 0.251 0.167 0.750- 88 1.87 84 1.89 86 1.90 72 1.91 23 3.09 24 3.09 18 3.09 2 3.09
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10 3.09 26 3.09 6 3.09 38 3.09 19 3.09 20 3.09 7 3.10 8 3.10
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23 0.374 0.250 1.000- 86 1.87 82 1.89 87 1.90 102 1.91 22 3.09 21 3.09 19 3.09 27 3.09
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35 3.09 43 3.09 39 3.09 7 3.09 18 3.09 17 3.09 38 3.10 37 3.10
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24 0.374 0.250 0.500- 85 1.87 81 1.89 88 1.90 101 1.91 21 3.09 22 3.09 20 3.09 36 3.09
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28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 18 3.09 37 3.10 38 3.10
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25 0.376 0.583 0.250- 107 1.87 95 1.89 89 1.90 91 1.91 44 3.09 43 3.09 37 3.09 21 3.09
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29 3.09 45 3.09 41 3.09 9 3.09 32 3.09 31 3.09 28 3.10 27 3.10
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26 0.376 0.917 0.750- 100 1.87 96 1.89 90 1.90 84 1.91 35 3.09 36 3.09 22 3.09 30 3.09
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38 3.09 46 3.09 42 3.09 10 3.09 31 3.09 32 3.09 19 3.10 20 3.10
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27 0.249 0.500 1.000- 66 1.87 94 1.89 91 1.90 82 1.91 2 3.09 9 3.09 7 3.09 15 3.09
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23 3.09 31 3.09 43 3.09 11 3.09 30 3.09 21 3.09 18 3.10 25 3.10
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28 0.249 0.500 0.500- 73 1.87 85 1.89 92 1.90 89 1.91 9 3.09 2 3.09 8 3.09 16 3.09
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24 3.09 32 3.09 44 3.09 12 3.09 21 3.09 30 3.09 25 3.10 18 3.10
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29 0.251 0.833 0.250- 95 1.87 83 1.89 93 1.90 79 1.91 32 3.09 31 3.09 9 3.09 25 3.09
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13 3.09 45 3.09 1 3.09 17 3.09 20 3.09 19 3.09 16 3.10 15 3.10
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30 0.251 0.667 0.750- 96 1.87 92 1.89 94 1.90 80 1.91 31 3.09 32 3.09 18 3.09 26 3.09
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2 3.09 10 3.09 14 3.09 46 3.09 27 3.09 28 3.09 15 3.10 16 3.10
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31 0.374 0.750 1.000- 94 1.87 90 1.89 95 1.90 110 1.91 30 3.09 29 3.09 19 3.09 27 3.09
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35 3.09 43 3.09 15 3.09 47 3.09 26 3.09 25 3.09 46 3.10 45 3.10
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32 0.374 0.750 0.500- 93 1.87 89 1.89 96 1.90 109 1.91 29 3.09 30 3.09 28 3.09 44 3.09
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36 3.09 20 3.09 16 3.09 48 3.09 25 3.09 26 3.09 45 3.10 46 3.10
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33 0.626 0.083 0.250- 115 1.87 103 1.89 97 1.90 99 1.91 52 3.09 51 3.09 37 3.09 53 3.09
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49 3.09 17 3.09 45 3.09 61 3.09 40 3.09 39 3.09 36 3.10 35 3.10
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34 0.626 0.417 0.750- 124 1.87 104 1.89 98 1.90 108 1.91 59 3.09 60 3.09 54 3.09 38 3.09
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46 3.09 62 3.09 18 3.09 50 3.09 39 3.09 40 3.09 43 3.10 44 3.10
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35 0.499 0.000 1.000- 90 1.87 102 1.89 99 1.90 106 1.91 26 3.09 17 3.09 23 3.09 31 3.09
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39 3.09 47 3.09 19 3.09 51 3.09 38 3.09 45 3.09 42 3.10 33 3.10
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36 0.499 0.000 0.500- 81 1.87 109 1.89 100 1.90 97 1.91 17 3.09 26 3.09 24 3.09 40 3.09
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32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 38 3.09 33 3.10 42 3.10
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37 0.501 0.333 0.250- 103 1.87 107 1.89 101 1.90 87 1.91 40 3.09 39 3.09 17 3.09 33 3.09
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25 3.09 41 3.09 21 3.09 53 3.09 44 3.09 43 3.09 24 3.10 23 3.10
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38 0.501 0.167 0.750- 104 1.87 100 1.89 102 1.90 88 1.91 39 3.09 40 3.09 34 3.09 18 3.09
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26 3.09 42 3.09 22 3.09 54 3.09 35 3.09 36 3.09 23 3.10 24 3.10
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39 0.624 0.250 1.000- 102 1.87 98 1.89 103 1.90 118 1.91 38 3.09 37 3.09 35 3.09 43 3.09
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51 3.09 59 3.09 55 3.09 23 3.09 34 3.09 33 3.09 54 3.10 53 3.10
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40 0.624 0.250 0.500- 101 1.87 97 1.89 104 1.90 117 1.91 37 3.09 38 3.09 36 3.09 52 3.09
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44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 34 3.09 53 3.10 54 3.10
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41 0.626 0.583 0.250- 123 1.87 111 1.89 105 1.90 107 1.91 60 3.09 59 3.09 53 3.09 37 3.09
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45 3.09 61 3.09 57 3.09 25 3.09 48 3.09 47 3.09 44 3.10 43 3.10
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42 0.626 0.917 0.750- 116 1.87 112 1.89 106 1.90 100 1.91 51 3.09 52 3.09 38 3.09 46 3.09
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54 3.09 62 3.09 58 3.09 26 3.09 47 3.09 48 3.09 35 3.10 36 3.10
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43 0.499 0.500 1.000- 82 1.87 110 1.89 107 1.90 98 1.91 18 3.09 25 3.09 23 3.09 31 3.09
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39 3.09 47 3.09 27 3.09 59 3.09 46 3.09 37 3.09 34 3.10 41 3.10
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44 0.499 0.500 0.500- 89 1.87 101 1.89 108 1.90 105 1.91 25 3.09 18 3.09 24 3.09 32 3.09
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40 3.09 48 3.09 28 3.09 60 3.09 37 3.09 46 3.09 41 3.10 34 3.10
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45 0.501 0.833 0.250- 111 1.87 99 1.89 109 1.90 95 1.91 48 3.09 47 3.09 25 3.09 41 3.09
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29 3.09 61 3.09 17 3.09 33 3.09 36 3.09 35 3.09 32 3.10 31 3.10
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46 0.501 0.667 0.750- 112 1.87 108 1.89 110 1.90 96 1.91 47 3.09 48 3.09 34 3.09 42 3.09
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18 3.09 26 3.09 30 3.09 62 3.09 43 3.09 44 3.09 31 3.10 32 3.10
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47 0.624 0.750 1.000- 110 1.87 106 1.89 111 1.90 126 1.91 46 3.09 45 3.09 35 3.09 43 3.09
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51 3.09 59 3.09 31 3.09 63 3.09 42 3.09 41 3.09 62 3.10 61 3.10
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48 0.624 0.750 0.500- 109 1.87 105 1.89 112 1.90 125 1.91 45 3.09 46 3.09 44 3.09 60 3.09
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52 3.09 36 3.09 32 3.09 64 3.09 41 3.09 42 3.09 61 3.10 62 3.10
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49 0.876 0.083 0.250- 67 1.87 119 1.89 113 1.90 115 1.91 4 3.09 3 3.09 53 3.09 5 3.09
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33 3.09 1 3.09 61 3.09 13 3.09 56 3.09 55 3.09 52 3.10 51 3.10
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50 0.876 0.417 0.750- 76 1.87 120 1.89 114 1.90 124 1.91 11 3.09 12 3.09 54 3.09 62 3.09
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6 3.09 14 3.09 2 3.09 34 3.09 55 3.09 56 3.09 59 3.10 60 3.10
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51 0.749 0.000 1.000- 106 1.87 118 1.89 115 1.90 122 1.91 42 3.09 33 3.09 39 3.09 47 3.09
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55 3.09 63 3.09 3 3.09 35 3.09 54 3.09 61 3.09 58 3.10 49 3.10
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52 0.749 0.000 0.500- 97 1.87 125 1.89 116 1.90 113 1.91 33 3.09 42 3.09 40 3.09 56 3.09
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48 3.09 64 3.09 4 3.09 36 3.09 61 3.09 54 3.09 49 3.10 58 3.10
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53 0.751 0.333 0.250- 119 1.87 123 1.89 117 1.90 103 1.91 56 3.09 55 3.09 33 3.09 49 3.09
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41 3.09 57 3.09 37 3.09 5 3.09 60 3.09 59 3.09 40 3.10 39 3.10
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54 0.751 0.167 0.750- 120 1.87 116 1.89 118 1.90 104 1.91 55 3.09 56 3.09 50 3.09 34 3.09
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42 3.09 58 3.09 38 3.09 6 3.09 51 3.09 52 3.09 39 3.10 40 3.10
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55 0.874 0.250 1.000- 118 1.87 114 1.89 119 1.90 70 1.91 54 3.09 53 3.09 3 3.09 11 3.09
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51 3.09 59 3.09 7 3.09 39 3.09 50 3.09 49 3.09 6 3.10 5 3.10
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56 0.874 0.250 0.500- 117 1.87 113 1.89 120 1.90 69 1.91 53 3.09 54 3.09 4 3.09 52 3.09
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12 3.09 60 3.09 8 3.09 40 3.09 49 3.09 50 3.09 5 3.10 6 3.10
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57 0.876 0.583 0.250- 75 1.87 127 1.89 121 1.90 123 1.91 12 3.09 11 3.09 53 3.09 61 3.09
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5 3.09 13 3.09 9 3.09 41 3.09 64 3.09 63 3.09 60 3.10 59 3.10
|
|
58 0.876 0.917 0.750- 68 1.87 128 1.89 122 1.90 116 1.91 3 3.09 4 3.09 54 3.09 62 3.09
|
|
6 3.09 14 3.09 10 3.09 42 3.09 63 3.09 64 3.09 51 3.10 52 3.10
|
|
59 0.749 0.500 1.000- 98 1.87 126 1.89 123 1.90 114 1.91 34 3.09 41 3.09 39 3.09 47 3.09
|
|
55 3.09 63 3.09 11 3.09 43 3.09 62 3.09 53 3.09 50 3.10 57 3.10
|
|
60 0.749 0.500 0.500- 105 1.87 117 1.89 124 1.90 121 1.91 41 3.09 34 3.09 40 3.09 48 3.09
|
|
56 3.09 64 3.09 12 3.09 44 3.09 53 3.09 62 3.09 57 3.10 50 3.10
|
|
61 0.751 0.833 0.250- 127 1.87 115 1.89 125 1.90 111 1.91 64 3.09 63 3.09 41 3.09 57 3.09
|
|
45 3.09 49 3.09 33 3.09 13 3.09 52 3.09 51 3.09 48 3.10 47 3.10
|
|
62 0.751 0.667 0.750- 128 1.87 124 1.89 126 1.90 112 1.91 63 3.09 64 3.09 50 3.09 58 3.09
|
|
34 3.09 42 3.09 46 3.09 14 3.09 59 3.09 60 3.09 47 3.10 48 3.10
|
|
63 0.874 0.750 1.000- 126 1.87 122 1.89 127 1.90 78 1.91 62 3.09 61 3.09 3 3.09 11 3.09
|
|
51 3.09 59 3.09 15 3.09 47 3.09 58 3.09 57 3.09 14 3.10 13 3.10
|
|
64 0.874 0.750 0.500- 125 1.87 121 1.89 128 1.90 77 1.91 61 3.09 62 3.09 12 3.09 60 3.09
|
|
4 3.09 52 3.09 16 3.09 48 3.09 57 3.09 58 3.09 13 3.10 14 3.10
|
|
65 0.127 0.083 0.438- 20 1.87 8 1.89 1 1.90 4 1.91
|
|
66 0.127 0.417 0.938- 27 1.87 7 1.89 2 1.90 11 1.91
|
|
67 0.998 0.000 0.187- 49 1.87 13 1.89 3 1.90 1 1.91
|
|
68 0.998 0.000 0.687- 58 1.87 6 1.89 4 1.90 10 1.91
|
|
69 0.002 0.333 0.438- 8 1.87 12 1.89 5 1.90 56 1.91
|
|
70 0.002 0.167 0.938- 7 1.87 3 1.89 6 1.90 55 1.91
|
|
71 0.123 0.250 0.187- 5 1.87 1 1.89 7 1.90 21 1.91
|
|
72 0.123 0.250 0.687- 6 1.87 2 1.89 8 1.90 22 1.91
|
|
73 0.127 0.583 0.438- 28 1.87 16 1.89 9 1.90 12 1.91
|
|
74 0.127 0.917 0.938- 19 1.87 15 1.89 10 1.90 3 1.91
|
|
75 0.998 0.500 0.187- 57 1.87 5 1.89 11 1.90 9 1.91
|
|
76 0.998 0.500 0.687- 50 1.87 14 1.89 12 1.90 2 1.91
|
|
77 0.002 0.833 0.438- 16 1.87 4 1.89 13 1.90 64 1.91
|
|
78 0.002 0.667 0.938- 15 1.87 11 1.89 14 1.90 63 1.91
|
|
79 0.123 0.750 0.187- 13 1.87 9 1.89 15 1.90 29 1.91
|
|
80 0.123 0.750 0.687- 14 1.87 10 1.89 16 1.90 30 1.91
|
|
81 0.377 0.083 0.438- 36 1.87 24 1.89 17 1.90 20 1.91
|
|
82 0.377 0.417 0.938- 43 1.87 23 1.89 18 1.90 27 1.91
|
|
83 0.248 0.000 0.187- 1 1.87 29 1.89 19 1.90 17 1.91
|
|
84 0.248 0.000 0.687- 10 1.87 22 1.89 20 1.90 26 1.91
|
|
85 0.252 0.333 0.438- 24 1.87 28 1.89 21 1.90 8 1.91
|
|
86 0.252 0.167 0.938- 23 1.87 19 1.89 22 1.90 7 1.91
|
|
87 0.373 0.250 0.187- 21 1.87 17 1.89 23 1.90 37 1.91
|
|
88 0.373 0.250 0.687- 22 1.87 18 1.89 24 1.90 38 1.91
|
|
89 0.377 0.583 0.438- 44 1.87 32 1.89 25 1.90 28 1.91
|
|
90 0.377 0.917 0.938- 35 1.87 31 1.89 26 1.90 19 1.91
|
|
91 0.248 0.500 0.187- 9 1.87 21 1.89 27 1.90 25 1.91
|
|
92 0.248 0.500 0.687- 2 1.87 30 1.89 28 1.90 18 1.91
|
|
93 0.252 0.833 0.438- 32 1.87 20 1.89 29 1.90 16 1.91
|
|
94 0.252 0.667 0.938- 31 1.87 27 1.89 30 1.90 15 1.91
|
|
95 0.373 0.750 0.187- 29 1.87 25 1.89 31 1.90 45 1.91
|
|
96 0.373 0.750 0.687- 30 1.87 26 1.89 32 1.90 46 1.91
|
|
97 0.627 0.083 0.438- 52 1.87 40 1.89 33 1.90 36 1.91
|
|
98 0.627 0.417 0.938- 59 1.87 39 1.89 34 1.90 43 1.91
|
|
99 0.498 0.000 0.187- 17 1.87 45 1.89 35 1.90 33 1.91
|
|
100 0.498 0.000 0.687- 26 1.87 38 1.89 36 1.90 42 1.91
|
|
101 0.502 0.333 0.438- 40 1.87 44 1.89 37 1.90 24 1.91
|
|
102 0.502 0.167 0.938- 39 1.87 35 1.89 38 1.90 23 1.91
|
|
103 0.623 0.250 0.187- 37 1.87 33 1.89 39 1.90 53 1.91
|
|
104 0.623 0.250 0.687- 38 1.87 34 1.89 40 1.90 54 1.91
|
|
105 0.627 0.583 0.438- 60 1.87 48 1.89 41 1.90 44 1.91
|
|
106 0.627 0.917 0.938- 51 1.87 47 1.89 42 1.90 35 1.91
|
|
107 0.498 0.500 0.187- 25 1.87 37 1.89 43 1.90 41 1.91
|
|
108 0.498 0.500 0.687- 18 1.87 46 1.89 44 1.90 34 1.91
|
|
109 0.502 0.833 0.438- 48 1.87 36 1.89 45 1.90 32 1.91
|
|
110 0.502 0.667 0.938- 47 1.87 43 1.89 46 1.90 31 1.91
|
|
111 0.623 0.750 0.187- 45 1.87 41 1.89 47 1.90 61 1.91
|
|
112 0.623 0.750 0.687- 46 1.87 42 1.89 48 1.90 62 1.91
|
|
113 0.877 0.083 0.438- 4 1.87 56 1.89 49 1.90 52 1.91
|
|
114 0.877 0.417 0.938- 11 1.87 55 1.89 50 1.90 59 1.91
|
|
115 0.748 0.000 0.187- 33 1.87 61 1.89 51 1.90 49 1.91
|
|
116 0.748 0.000 0.687- 42 1.87 54 1.89 52 1.90 58 1.91
|
|
117 0.752 0.333 0.438- 56 1.87 60 1.89 53 1.90 40 1.91
|
|
118 0.752 0.167 0.938- 55 1.87 51 1.89 54 1.90 39 1.91
|
|
119 0.873 0.250 0.187- 53 1.87 49 1.89 55 1.90 5 1.91
|
|
120 0.873 0.250 0.687- 54 1.87 50 1.89 56 1.90 6 1.91
|
|
121 0.877 0.583 0.438- 12 1.87 64 1.89 57 1.90 60 1.91
|
|
122 0.877 0.917 0.938- 3 1.87 63 1.89 58 1.90 51 1.91
|
|
123 0.748 0.500 0.187- 41 1.87 53 1.89 59 1.90 57 1.91
|
|
124 0.748 0.500 0.687- 34 1.87 62 1.89 60 1.90 50 1.91
|
|
125 0.752 0.833 0.438- 64 1.87 52 1.89 61 1.90 48 1.91
|
|
126 0.752 0.667 0.938- 63 1.87 59 1.89 62 1.90 47 1.91
|
|
127 0.873 0.750 0.187- 61 1.87 57 1.89 63 1.90 13 1.91
|
|
128 0.873 0.750 0.687- 62 1.87 58 1.89 64 1.90 14 1.91
|
|
|
|
|
|
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)
|
|
0.125600000 0.083333500 0.249905000
|
|
0.125600000 0.416667000 0.749905000
|
|
0.999373877 0.000000000 0.999848000
|
|
0.999373877 0.000000130 0.499848000
|
|
0.000600286 0.333333000 0.249905000
|
|
0.000600286 0.166667000 0.749905000
|
|
0.124374000 0.250000000 0.999848000
|
|
0.124374000 0.250000000 0.499848000
|
|
0.125600000 0.583333000 0.249905000
|
|
0.125600000 0.916667000 0.749905000
|
|
0.999373877 0.500000000 0.999848000
|
|
0.999373877 0.500000000 0.499848000
|
|
0.000600286 0.833333000 0.249905000
|
|
0.000600286 0.666667000 0.749905000
|
|
0.124374000 0.750000000 0.999848000
|
|
0.124374000 0.750000000 0.499848000
|
|
0.375600000 0.083333500 0.249905000
|
|
0.375600000 0.416667000 0.749905000
|
|
0.249374000 0.000000000 0.999848000
|
|
0.249374000 0.000000130 0.499848000
|
|
0.250600000 0.333333000 0.249905000
|
|
0.250600000 0.166667000 0.749905000
|
|
0.374374000 0.250000000 0.999848000
|
|
0.374374000 0.250000000 0.499848000
|
|
0.375600000 0.583333000 0.249905000
|
|
0.375600000 0.916667000 0.749905000
|
|
0.249374000 0.500000000 0.999848000
|
|
0.249374000 0.500000000 0.499848000
|
|
0.250600000 0.833333000 0.249905000
|
|
0.250600000 0.666667000 0.749905000
|
|
0.374374000 0.750000000 0.999848000
|
|
0.374374000 0.750000000 0.499848000
|
|
0.625600000 0.083333500 0.249905000
|
|
0.625600000 0.416667000 0.749905000
|
|
0.499374000 0.000000000 0.999848000
|
|
0.499374000 0.000000130 0.499848000
|
|
0.500600000 0.333333000 0.249905000
|
|
0.500600000 0.166667000 0.749905000
|
|
0.624374000 0.250000000 0.999848000
|
|
0.624374000 0.250000000 0.499848000
|
|
0.625600000 0.583333000 0.249905000
|
|
0.625600000 0.916667000 0.749905000
|
|
0.499374000 0.500000000 0.999848000
|
|
0.499374000 0.500000000 0.499848000
|
|
0.500600000 0.833333000 0.249905000
|
|
0.500600000 0.666667000 0.749905000
|
|
0.624374000 0.750000000 0.999848000
|
|
0.624374000 0.750000000 0.499848000
|
|
0.875600000 0.083333500 0.249905000
|
|
0.875600000 0.416667000 0.749905000
|
|
0.749374000 0.000000000 0.999848000
|
|
0.749374000 0.000000130 0.499848000
|
|
0.750600000 0.333333000 0.249905000
|
|
0.750600000 0.166667000 0.749905000
|
|
0.874374000 0.250000000 0.999848000
|
|
0.874374000 0.250000000 0.499848000
|
|
0.875600000 0.583333000 0.249905000
|
|
0.875600000 0.916667000 0.749905000
|
|
0.749374000 0.500000000 0.999848000
|
|
0.749374000 0.500000000 0.499848000
|
|
0.750600000 0.833333000 0.249905000
|
|
0.750600000 0.666667000 0.749905000
|
|
0.874374000 0.750000000 0.999848000
|
|
0.874374000 0.750000000 0.499848000
|
|
0.126619000 0.083333500 0.437941000
|
|
0.126619000 0.416667000 0.937941000
|
|
0.998441080 0.000000000 0.187296000
|
|
0.998441080 0.000000006 0.687296000
|
|
0.001619150 0.333333000 0.437941000
|
|
0.001619150 0.166667000 0.937941000
|
|
0.123441000 0.250000000 0.187296000
|
|
0.123441000 0.250000000 0.687296000
|
|
0.126619000 0.583333000 0.437941000
|
|
0.126619000 0.916667000 0.937941000
|
|
0.998441080 0.500000000 0.187296000
|
|
0.998441080 0.500000000 0.687296000
|
|
0.001619150 0.833333000 0.437941000
|
|
0.001619150 0.666667000 0.937941000
|
|
0.123441000 0.750000000 0.187296000
|
|
0.123441000 0.750000000 0.687296000
|
|
0.376619000 0.083333500 0.437941000
|
|
0.376619000 0.416667000 0.937941000
|
|
0.248441000 0.000000000 0.187296000
|
|
0.248441000 0.000000006 0.687296000
|
|
0.251619000 0.333333000 0.437941000
|
|
0.251619000 0.166667000 0.937941000
|
|
0.373441000 0.250000000 0.187296000
|
|
0.373441000 0.250000000 0.687296000
|
|
0.376619000 0.583333000 0.437941000
|
|
0.376619000 0.916667000 0.937941000
|
|
0.248441000 0.500000000 0.187296000
|
|
0.248441000 0.500000000 0.687296000
|
|
0.251619000 0.833333000 0.437941000
|
|
0.251619000 0.666667000 0.937941000
|
|
0.373441000 0.750000000 0.187296000
|
|
0.373441000 0.750000000 0.687296000
|
|
0.626619000 0.083333500 0.437941000
|
|
0.626619000 0.416667000 0.937941000
|
|
0.498441000 0.000000000 0.187296000
|
|
0.498441000 0.000000006 0.687296000
|
|
0.501619000 0.333333000 0.437941000
|
|
0.501619000 0.166667000 0.937941000
|
|
0.623441000 0.250000000 0.187296000
|
|
0.623441000 0.250000000 0.687296000
|
|
0.626619000 0.583333000 0.437941000
|
|
0.626619000 0.916667000 0.937941000
|
|
0.498441000 0.500000000 0.187296000
|
|
0.498441000 0.500000000 0.687296000
|
|
0.501619000 0.833333000 0.437941000
|
|
0.501619000 0.666667000 0.937941000
|
|
0.623441000 0.750000000 0.187296000
|
|
0.623441000 0.750000000 0.687296000
|
|
0.876619000 0.083333500 0.437941000
|
|
0.876619000 0.416667000 0.937941000
|
|
0.748441000 0.000000000 0.187296000
|
|
0.748441000 0.000000006 0.687296000
|
|
0.751619000 0.333333000 0.437941000
|
|
0.751619000 0.166667000 0.937941000
|
|
0.873441000 0.250000000 0.187296000
|
|
0.873441000 0.250000000 0.687296000
|
|
0.876619000 0.583333000 0.437941000
|
|
0.876619000 0.916667000 0.937941000
|
|
0.748441000 0.500000000 0.187296000
|
|
0.748441000 0.500000000 0.687296000
|
|
0.751619000 0.833333000 0.437941000
|
|
0.751619000 0.666667000 0.937941000
|
|
0.873441000 0.750000000 0.187296000
|
|
0.873441000 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)
|
|
0.12560000 0.08333350 0.24990500
|
|
0.12560000 0.41666700 0.74990500
|
|
0.99937388 0.00000000 0.99984800
|
|
0.99937388 0.00000013 0.49984800
|
|
0.00060029 0.33333300 0.24990500
|
|
0.00060029 0.16666700 0.74990500
|
|
0.12437400 0.25000000 0.99984800
|
|
0.12437400 0.25000000 0.49984800
|
|
0.12560000 0.58333300 0.24990500
|
|
0.12560000 0.91666700 0.74990500
|
|
0.99937388 0.50000000 0.99984800
|
|
0.99937388 0.50000000 0.49984800
|
|
0.00060029 0.83333300 0.24990500
|
|
0.00060029 0.66666700 0.74990500
|
|
0.12437400 0.75000000 0.99984800
|
|
0.12437400 0.75000000 0.49984800
|
|
0.37560000 0.08333350 0.24990500
|
|
0.37560000 0.41666700 0.74990500
|
|
0.24937400 0.00000000 0.99984800
|
|
0.24937400 0.00000013 0.49984800
|
|
0.25060000 0.33333300 0.24990500
|
|
0.25060000 0.16666700 0.74990500
|
|
0.37437400 0.25000000 0.99984800
|
|
0.37437400 0.25000000 0.49984800
|
|
0.37560000 0.58333300 0.24990500
|
|
0.37560000 0.91666700 0.74990500
|
|
0.24937400 0.50000000 0.99984800
|
|
0.24937400 0.50000000 0.49984800
|
|
0.25060000 0.83333300 0.24990500
|
|
0.25060000 0.66666700 0.74990500
|
|
0.37437400 0.75000000 0.99984800
|
|
0.37437400 0.75000000 0.49984800
|
|
0.62560000 0.08333350 0.24990500
|
|
0.62560000 0.41666700 0.74990500
|
|
0.49937400 0.00000000 0.99984800
|
|
0.49937400 0.00000013 0.49984800
|
|
0.50060000 0.33333300 0.24990500
|
|
0.50060000 0.16666700 0.74990500
|
|
0.62437400 0.25000000 0.99984800
|
|
0.62437400 0.25000000 0.49984800
|
|
0.62560000 0.58333300 0.24990500
|
|
0.62560000 0.91666700 0.74990500
|
|
0.49937400 0.50000000 0.99984800
|
|
0.49937400 0.50000000 0.49984800
|
|
0.50060000 0.83333300 0.24990500
|
|
0.50060000 0.66666700 0.74990500
|
|
0.62437400 0.75000000 0.99984800
|
|
0.62437400 0.75000000 0.49984800
|
|
0.87560000 0.08333350 0.24990500
|
|
0.87560000 0.41666700 0.74990500
|
|
0.74937400 0.00000000 0.99984800
|
|
0.74937400 0.00000013 0.49984800
|
|
0.75060000 0.33333300 0.24990500
|
|
0.75060000 0.16666700 0.74990500
|
|
0.87437400 0.25000000 0.99984800
|
|
0.87437400 0.25000000 0.49984800
|
|
0.87560000 0.58333300 0.24990500
|
|
0.87560000 0.91666700 0.74990500
|
|
0.74937400 0.50000000 0.99984800
|
|
0.74937400 0.50000000 0.49984800
|
|
0.75060000 0.83333300 0.24990500
|
|
0.75060000 0.66666700 0.74990500
|
|
0.87437400 0.75000000 0.99984800
|
|
0.87437400 0.75000000 0.49984800
|
|
0.12661900 0.08333350 0.43794100
|
|
0.12661900 0.41666700 0.93794100
|
|
0.99844108 0.00000000 0.18729600
|
|
0.99844108 0.00000001 0.68729600
|
|
0.00161915 0.33333300 0.43794100
|
|
0.00161915 0.16666700 0.93794100
|
|
0.12344100 0.25000000 0.18729600
|
|
0.12344100 0.25000000 0.68729600
|
|
0.12661900 0.58333300 0.43794100
|
|
0.12661900 0.91666700 0.93794100
|
|
0.99844108 0.50000000 0.18729600
|
|
0.99844108 0.50000000 0.68729600
|
|
0.00161915 0.83333300 0.43794100
|
|
0.00161915 0.66666700 0.93794100
|
|
0.12344100 0.75000000 0.18729600
|
|
0.12344100 0.75000000 0.68729600
|
|
0.37661900 0.08333350 0.43794100
|
|
0.37661900 0.41666700 0.93794100
|
|
0.24844100 0.00000000 0.18729600
|
|
0.24844100 0.00000001 0.68729600
|
|
0.25161900 0.33333300 0.43794100
|
|
0.25161900 0.16666700 0.93794100
|
|
0.37344100 0.25000000 0.18729600
|
|
0.37344100 0.25000000 0.68729600
|
|
0.37661900 0.58333300 0.43794100
|
|
0.37661900 0.91666700 0.93794100
|
|
0.24844100 0.50000000 0.18729600
|
|
0.24844100 0.50000000 0.68729600
|
|
0.25161900 0.83333300 0.43794100
|
|
0.25161900 0.66666700 0.93794100
|
|
0.37344100 0.75000000 0.18729600
|
|
0.37344100 0.75000000 0.68729600
|
|
0.62661900 0.08333350 0.43794100
|
|
0.62661900 0.41666700 0.93794100
|
|
0.49844100 0.00000000 0.18729600
|
|
0.49844100 0.00000001 0.68729600
|
|
0.50161900 0.33333300 0.43794100
|
|
0.50161900 0.16666700 0.93794100
|
|
0.62344100 0.25000000 0.18729600
|
|
0.62344100 0.25000000 0.68729600
|
|
0.62661900 0.58333300 0.43794100
|
|
0.62661900 0.91666700 0.93794100
|
|
0.49844100 0.50000000 0.18729600
|
|
0.49844100 0.50000000 0.68729600
|
|
0.50161900 0.83333300 0.43794100
|
|
0.50161900 0.66666700 0.93794100
|
|
0.62344100 0.75000000 0.18729600
|
|
0.62344100 0.75000000 0.68729600
|
|
0.87661900 0.08333350 0.43794100
|
|
0.87661900 0.41666700 0.93794100
|
|
0.74844100 0.00000000 0.18729600
|
|
0.74844100 0.00000001 0.68729600
|
|
0.75161900 0.33333300 0.43794100
|
|
0.75161900 0.16666700 0.93794100
|
|
0.87344100 0.25000000 0.18729600
|
|
0.87344100 0.25000000 0.68729600
|
|
0.87661900 0.58333300 0.43794100
|
|
0.87661900 0.91666700 0.93794100
|
|
0.74844100 0.50000000 0.18729600
|
|
0.74844100 0.50000000 0.68729600
|
|
0.75161900 0.83333300 0.43794100
|
|
0.75161900 0.66666700 0.93794100
|
|
0.87344100 0.75000000 0.18729600
|
|
0.87344100 0.75000000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.55143632 0.89144345 2.52648957
|
|
1.55143632 4.45721190 7.58138957
|
|
12.34446600 0.00000000 10.10826331
|
|
12.34446600 0.00000139 5.05336331
|
|
0.00741485 3.56576310 2.52648957
|
|
0.00741485 1.78288690 7.58138957
|
|
1.53629252 2.67432500 10.10826331
|
|
1.53629252 2.67432500 5.05336331
|
|
1.55143632 6.24008810 2.52648957
|
|
1.55143632 9.80586190 7.58138957
|
|
12.34446600 5.34865000 10.10826331
|
|
12.34446600 5.34865000 5.05336331
|
|
0.00741485 8.91441310 2.52648957
|
|
0.00741485 7.13153690 7.58138957
|
|
1.53629252 8.02297500 10.10826331
|
|
1.53629252 8.02297500 5.05336331
|
|
4.63948632 0.89144345 2.52648957
|
|
4.63948632 4.45721190 7.58138957
|
|
3.08031752 0.00000000 10.10826331
|
|
3.08031752 0.00000139 5.05336331
|
|
3.09546132 3.56576310 2.52648957
|
|
3.09546132 1.78288690 7.58138957
|
|
4.62434252 2.67432500 10.10826331
|
|
4.62434252 2.67432500 5.05336331
|
|
4.63948632 6.24008810 2.52648957
|
|
4.63948632 9.80586190 7.58138957
|
|
3.08031752 5.34865000 10.10826331
|
|
3.08031752 5.34865000 5.05336331
|
|
3.09546132 8.91441310 2.52648957
|
|
3.09546132 7.13153690 7.58138957
|
|
4.62434252 8.02297500 10.10826331
|
|
4.62434252 8.02297500 5.05336331
|
|
7.72753632 0.89144345 2.52648957
|
|
7.72753632 4.45721190 7.58138957
|
|
6.16836752 0.00000000 10.10826331
|
|
6.16836752 0.00000139 5.05336331
|
|
6.18351132 3.56576310 2.52648957
|
|
6.18351132 1.78288690 7.58138957
|
|
7.71239252 2.67432500 10.10826331
|
|
7.71239252 2.67432500 5.05336331
|
|
7.72753632 6.24008810 2.52648957
|
|
7.72753632 9.80586190 7.58138957
|
|
6.16836752 5.34865000 10.10826331
|
|
6.16836752 5.34865000 5.05336331
|
|
6.18351132 8.91441310 2.52648957
|
|
6.18351132 7.13153690 7.58138957
|
|
7.71239252 8.02297500 10.10826331
|
|
7.71239252 8.02297500 5.05336331
|
|
10.81558632 0.89144345 2.52648957
|
|
10.81558632 4.45721190 7.58138957
|
|
9.25641752 0.00000000 10.10826331
|
|
9.25641752 0.00000139 5.05336331
|
|
9.27156132 3.56576310 2.52648957
|
|
9.27156132 1.78288690 7.58138957
|
|
10.80044252 2.67432500 10.10826331
|
|
10.80044252 2.67432500 5.05336331
|
|
10.81558632 6.24008810 2.52648957
|
|
10.81558632 9.80586190 7.58138957
|
|
9.25641752 5.34865000 10.10826331
|
|
9.25641752 5.34865000 5.05336331
|
|
9.27156132 8.91441310 2.52648957
|
|
9.27156132 7.13153690 7.58138957
|
|
10.80044252 8.02297500 10.10826331
|
|
10.80044252 8.02297500 5.05336331
|
|
1.56402321 0.89144345 4.42749592
|
|
1.56402321 4.45721190 9.48239592
|
|
12.33294391 0.00000000 1.89352510
|
|
12.33294391 0.00000007 6.94842510
|
|
0.02000006 3.56576310 4.42749592
|
|
0.02000006 1.78288690 9.48239592
|
|
1.52476792 2.67432500 1.89352510
|
|
1.52476792 2.67432500 6.94842510
|
|
1.56402321 6.24008810 4.42749592
|
|
1.56402321 9.80586190 9.48239592
|
|
12.33294391 5.34865000 1.89352510
|
|
12.33294391 5.34865000 6.94842510
|
|
0.02000006 8.91441310 4.42749592
|
|
0.02000006 7.13153690 9.48239592
|
|
1.52476792 8.02297500 1.89352510
|
|
1.52476792 8.02297500 6.94842510
|
|
4.65207321 0.89144345 4.42749592
|
|
4.65207321 4.45721190 9.48239592
|
|
3.06879292 0.00000000 1.89352510
|
|
3.06879292 0.00000007 6.94842510
|
|
3.10804821 3.56576310 4.42749592
|
|
3.10804821 1.78288690 9.48239592
|
|
4.61281792 2.67432500 1.89352510
|
|
4.61281792 2.67432500 6.94842510
|
|
4.65207321 6.24008810 4.42749592
|
|
4.65207321 9.80586190 9.48239592
|
|
3.06879292 5.34865000 1.89352510
|
|
3.06879292 5.34865000 6.94842510
|
|
3.10804821 8.91441310 4.42749592
|
|
3.10804821 7.13153690 9.48239592
|
|
4.61281792 8.02297500 1.89352510
|
|
4.61281792 8.02297500 6.94842510
|
|
7.74012321 0.89144345 4.42749592
|
|
7.74012321 4.45721190 9.48239592
|
|
6.15684292 0.00000000 1.89352510
|
|
6.15684292 0.00000007 6.94842510
|
|
6.19609821 3.56576310 4.42749592
|
|
6.19609821 1.78288690 9.48239592
|
|
7.70086792 2.67432500 1.89352510
|
|
7.70086792 2.67432500 6.94842510
|
|
7.74012321 6.24008810 4.42749592
|
|
7.74012321 9.80586190 9.48239592
|
|
6.15684292 5.34865000 1.89352510
|
|
6.15684292 5.34865000 6.94842510
|
|
6.19609821 8.91441310 4.42749592
|
|
6.19609821 7.13153690 9.48239592
|
|
7.70086792 8.02297500 1.89352510
|
|
7.70086792 8.02297500 6.94842510
|
|
10.82817321 0.89144345 4.42749592
|
|
10.82817321 4.45721190 9.48239592
|
|
9.24489292 0.00000000 1.89352510
|
|
9.24489292 0.00000007 6.94842510
|
|
9.28414821 3.56576310 4.42749592
|
|
9.28414821 1.78288690 9.48239592
|
|
10.78891792 2.67432500 1.89352510
|
|
10.78891792 2.67432500 6.94842510
|
|
10.82817321 6.24008810 4.42749592
|
|
10.82817321 9.80586190 9.48239592
|
|
9.24489292 5.34865000 1.89352510
|
|
9.24489292 5.34865000 6.94842510
|
|
9.28414821 8.91441310 4.42749592
|
|
9.28414821 7.13153690 9.48239592
|
|
10.78891792 8.02297500 1.89352510
|
|
10.78891792 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 1.3002: real time 1.5410
|
|
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 10009 (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 0.0768: real time 0.0768
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0856: real time 0.0859
|
|
SETDIJ: cpu time 0.0795: real time 0.0797
|
|
EDDAV: cpu time 18.7819: real time 18.8408
|
|
DOS: cpu time 0.0050: real time 0.0050
|
|
CHARGE: cpu time 0.8258: real time 0.8272
|
|
MIXING: cpu time 0.0630: real time 0.0632
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.8408: real time 19.9018
|
|
|
|
eigenvalue-minimisations : 10502
|
|
total energy-change (2. order) :-0.9538932E+03 (-0.1201815E+03)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -8.0615463 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.22902E+01 rms(broyden)= 0.22901E+01
|
|
rms(prec ) = 0.23428E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2058.12952756
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.01442460
|
|
PAW double counting = 85668.56997756 -84589.88664941
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1102.87116058
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -953.89317210 eV
|
|
|
|
energy without entropy = -953.89317210 energy(sigma->0) = -953.89317210
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0698: real time 0.0701
|
|
SETDIJ: cpu time 0.0830: real time 0.0830
|
|
EDDAV: cpu time 18.4695: real time 18.5283
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7912: real time 0.7923
|
|
MIXING: cpu time 0.0407: real time 0.0407
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.4597: real time 19.5198
|
|
|
|
eigenvalue-minimisations : 10622
|
|
total energy-change (2. order) :-0.1044102E+02 (-0.1223464E+02)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.7919117 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16878E+01 rms(broyden)= 0.16877E+01
|
|
rms(prec ) = 0.17135E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7569
|
|
1.7569
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2039.73017293
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.73484621
|
|
PAW double counting = 80788.51783291 -79709.70561773
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1075.18147361
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.33419582 eV
|
|
|
|
energy without entropy = -964.33419582 energy(sigma->0) = -964.33419582
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0516: real time 0.0518
|
|
SETDIJ: cpu time 0.0808: real time 0.0808
|
|
EDDAV: cpu time 17.8692: real time 17.9106
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.7450: real time 0.7457
|
|
MIXING: cpu time 0.0493: real time 0.0493
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.8011: real time 18.8433
|
|
|
|
eigenvalue-minimisations : 10581
|
|
total energy-change (2. order) : 0.5423809E+00 (-0.4063126E+00)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.9017124 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.54506E+00 rms(broyden)= 0.54506E+00
|
|
rms(prec ) = 0.54623E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7289
|
|
0.9880 2.4698
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2062.76428243
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.43432781
|
|
PAW double counting = 70695.94269798 -69617.57334612
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.50134569
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.79181495 eV
|
|
|
|
energy without entropy = -963.79181495 energy(sigma->0) = -963.79181495
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0414: real time 0.0415
|
|
SETDIJ: cpu time 0.0826: real time 0.0828
|
|
EDDAV: cpu time 18.4738: real time 18.5239
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7654: real time 0.7660
|
|
MIXING: cpu time 0.0524: real time 0.0525
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.4210: real time 19.4720
|
|
|
|
eigenvalue-minimisations : 10936
|
|
total energy-change (2. order) :-0.7739852E-01 (-0.7416320E-01)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.9159547 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11899E+00 rms(broyden)= 0.11899E+00
|
|
rms(prec ) = 0.13409E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5673
|
|
2.5165 1.0686 1.1169
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2062.94826026
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.44302393
|
|
PAW double counting = 66341.20453937 -65263.01134446
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.77538583
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.86921347 eV
|
|
|
|
energy without entropy = -963.86921347 energy(sigma->0) = -963.86921347
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0567: real time 0.0567
|
|
SETDIJ: cpu time 0.0808: real time 0.0808
|
|
EDDAV: cpu time 17.9425: real time 17.9943
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7821: real time 0.7829
|
|
MIXING: cpu time 0.0580: real time 0.0581
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.9255: real time 18.9782
|
|
|
|
eigenvalue-minimisations : 10432
|
|
total energy-change (2. order) : 0.2645655E-01 (-0.8456458E-02)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8826591 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.45792E-01 rms(broyden)= 0.45789E-01
|
|
rms(prec ) = 0.48588E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6107
|
|
2.5827 0.9750 1.4426 1.4426
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2058.58396887
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10863622
|
|
PAW double counting = 65970.62018950 -64892.42082129
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.76576541
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84275692 eV
|
|
|
|
energy without entropy = -963.84275692 energy(sigma->0) = -963.84275692
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0540: real time 0.0541
|
|
SETDIJ: cpu time 0.0811: real time 0.0812
|
|
EDDAV: cpu time 18.4908: real time 18.5397
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7973: real time 0.7979
|
|
MIXING: cpu time 0.0544: real time 0.0545
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.4831: real time 19.5329
|
|
|
|
eigenvalue-minimisations : 10712
|
|
total energy-change (2. order) : 0.3514469E-03 (-0.1444972E-02)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8838862 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11700E-01 rms(broyden)= 0.11698E-01
|
|
rms(prec ) = 0.12631E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5551
|
|
2.5707 1.0266 1.0266 1.5758 1.5758
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.21628823
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.15480533
|
|
PAW double counting = 65864.78300771 -64786.58401140
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.35263899
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84240547 eV
|
|
|
|
energy without entropy = -963.84240547 energy(sigma->0) = -963.84240547
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0668: real time 0.0669
|
|
SETDIJ: cpu time 0.0831: real time 0.0831
|
|
EDDAV: cpu time 18.6027: real time 18.6579
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.8324: real time 0.8333
|
|
MIXING: cpu time 0.0647: real time 0.0649
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.6553: real time 19.7116
|
|
|
|
eigenvalue-minimisations : 10632
|
|
total energy-change (2. order) : 0.5045978E-04 (-0.1335133E-03)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8829007 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27343E-02 rms(broyden)= 0.27336E-02
|
|
rms(prec ) = 0.29905E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4771
|
|
2.5568 1.6355 1.6355 0.9273 1.0539 1.0539
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.08589561
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14613802
|
|
PAW double counting = 65892.63716984 -64814.43292334
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.22571395
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235501 eV
|
|
|
|
energy without entropy = -963.84235501 energy(sigma->0) = -963.84235501
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0679: real time 0.0681
|
|
SETDIJ: cpu time 0.0822: real time 0.0823
|
|
EDDAV: cpu time 18.5340: real time 18.5833
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.8413: real time 0.8421
|
|
MIXING: cpu time 0.0604: real time 0.0605
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.5912: real time 19.6418
|
|
|
|
eigenvalue-minimisations : 10624
|
|
total energy-change (2. order) :-0.8820994E-06 (-0.9251813E-05)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8827176 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12655E-02 rms(broyden)= 0.12654E-02
|
|
rms(prec ) = 0.13750E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4358
|
|
2.5531 1.6526 1.6526 1.0210 1.0210 1.0752 1.0752
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.05935551
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14449887
|
|
PAW double counting = 65900.91140603 -64822.70594341
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.19959599
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235589 eV
|
|
|
|
energy without entropy = -963.84235589 energy(sigma->0) = -963.84235589
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0640: real time 0.0641
|
|
SETDIJ: cpu time 0.0798: real time 0.0797
|
|
EDDAV: cpu time 18.2993: real time 18.3446
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.8176: real time 0.8186
|
|
MIXING: cpu time 0.0559: real time 0.0561
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.3220: real time 19.3685
|
|
|
|
eigenvalue-minimisations : 10520
|
|
total energy-change (2. order) :-0.1038641E-06 (-0.1957394E-05)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8824169 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.58189E-03 rms(broyden)= 0.58171E-03
|
|
rms(prec ) = 0.61333E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4640
|
|
2.5200 2.1500 1.5074 1.5074 0.9605 0.9605 1.0534 1.0534
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.02968371
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14264972
|
|
PAW double counting = 65907.01204797 -64828.80559922
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.17078711
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235600 eV
|
|
|
|
energy without entropy = -963.84235600 energy(sigma->0) = -963.84235600
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0548: real time 0.0549
|
|
SETDIJ: cpu time 0.0832: real time 0.0835
|
|
EDDAV: cpu time 19.3305: real time 19.3883
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.8328: real time 0.8332
|
|
MIXING: cpu time 0.0670: real time 0.0672
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.3737: real time 20.4325
|
|
|
|
eigenvalue-minimisations : 11231
|
|
total energy-change (2. order) : 0.5281183E-06 (-0.1549725E-06)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8824586 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19585E-03 rms(broyden)= 0.19584E-03
|
|
rms(prec ) = 0.20401E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4692
|
|
2.5403 2.5403 1.6053 1.6053 0.9634 0.9634 0.9590 1.0227 1.0227
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.03065509
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14304852
|
|
PAW double counting = 65911.31278178 -64833.10570668
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.17073387
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235547 eV
|
|
|
|
energy without entropy = -963.84235547 energy(sigma->0) = -963.84235547
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0724: real time 0.0724
|
|
SETDIJ: cpu time 0.0818: real time 0.0817
|
|
EDDAV: cpu time 18.0369: real time 18.0842
|
|
DOS: cpu time 0.0057: real time 0.0058
|
|
CHARGE: cpu time 0.8632: real time 0.8656
|
|
MIXING: cpu time 0.0657: real time 0.0658
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.1256: real time 19.1755
|
|
|
|
eigenvalue-minimisations : 10288
|
|
total energy-change (2. order) : 0.3884179E-07 (-0.2508468E-07)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8824178 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.88459E-04 rms(broyden)= 0.88451E-04
|
|
rms(prec ) = 0.94885E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4506
|
|
2.5869 2.5869 1.6464 1.6464 1.0990 1.0990 0.9351 0.9351 0.9856 0.9856
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.02406963
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14270787
|
|
PAW double counting = 65912.27265679 -64834.06535306
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.16426047
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235543 eV
|
|
|
|
energy without entropy = -963.84235543 energy(sigma->0) = -963.84235543
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0679: real time 0.0683
|
|
SETDIJ: cpu time 0.0844: real time 0.0845
|
|
EDDAV: cpu time 18.4140: real time 18.4701
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.8233: real time 0.8238
|
|
MIXING: cpu time 0.0603: real time 0.0602
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.4554: real time 19.5124
|
|
|
|
eigenvalue-minimisations : 10535
|
|
total energy-change (2. order) : 0.7336871E-07 (-0.2301887E-08)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8824255 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.42580E-04 rms(broyden)= 0.42579E-04
|
|
rms(prec ) = 0.44476E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4730
|
|
2.5116 2.5116 2.0074 1.7096 1.0068 1.0068 1.3939 1.2727 0.9694 0.9067
|
|
0.9067
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.02676514
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14294060
|
|
PAW double counting = 65912.26950033 -64834.06221246
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.16673918
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235536 eV
|
|
|
|
energy without entropy = -963.84235536 energy(sigma->0) = -963.84235536
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0497: real time 0.0499
|
|
SETDIJ: cpu time 0.0811: real time 0.0811
|
|
EDDAV: cpu time 17.7092: real time 17.7544
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.8315: real time 0.8322
|
|
MIXING: cpu time 0.0713: real time 0.0715
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.7481: real time 18.7944
|
|
|
|
eigenvalue-minimisations : 9958
|
|
total energy-change (2. order) : 0.3195532E-07 (-0.8769947E-09)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8824398 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.88565E-05 rms(broyden)= 0.88524E-05
|
|
rms(prec ) = 0.97451E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4658
|
|
2.6268 2.4618 1.9145 1.9145 1.3867 1.3867 0.9982 0.9982 1.1026 0.9753
|
|
0.9753 0.8496
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.02865654
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14309038
|
|
PAW double counting = 65912.10026587 -64833.89301688
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.16851971
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235533 eV
|
|
|
|
energy without entropy = -963.84235533 energy(sigma->0) = -963.84235533
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0588: real time 0.0588
|
|
SETDIJ: cpu time 0.0830: real time 0.0832
|
|
EDDAV: cpu time 12.2892: real time 12.3218
|
|
DOS: cpu time 0.0057: real time 0.0056
|
|
CHARGE: cpu time 0.8302: real time 0.8313
|
|
MIXING: cpu time 0.0774: real time 0.0777
|
|
--------------------------------------------
|
|
LOOP: cpu time 13.3443: real time 13.3784
|
|
|
|
eigenvalue-minimisations : 5832
|
|
total energy-change (2. order) :-0.9338692E-08 (-0.1394407E-09)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8824354 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.58795E-05 rms(broyden)= 0.58792E-05
|
|
rms(prec ) = 0.69758E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4938
|
|
2.6111 2.6111 2.4940 1.6768 1.6768 1.3016 1.3016 1.0071 1.0071 1.0102
|
|
0.9016 0.9104 0.9104
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.02789714
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14303585
|
|
PAW double counting = 65912.05696869 -64833.84971835
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.16781349
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235534 eV
|
|
|
|
energy without entropy = -963.84235534 energy(sigma->0) = -963.84235534
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0659: real time 0.0660
|
|
SETDIJ: cpu time 0.0831: real time 0.0833
|
|
EDDAV: cpu time 12.2468: real time 12.2803
|
|
DOS: cpu time 0.0055: real time 0.0056
|
|
CHARGE: cpu time 0.8141: real time 0.8152
|
|
MIXING: cpu time 0.0979: real time 0.0980
|
|
--------------------------------------------
|
|
LOOP: cpu time 13.3134: real time 13.3483
|
|
|
|
eigenvalue-minimisations : 5766
|
|
total energy-change (2. order) : 0.9129963E-08 (-0.2691491E-10)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8824354 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.25910E-05 rms(broyden)= 0.25909E-05
|
|
rms(prec ) = 0.30705E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4730
|
|
2.7410 2.5969 2.4214 1.7517 1.7517 1.2953 1.2953 1.0021 1.0021 1.0644
|
|
0.9408 0.9408 0.9093 0.9093
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.02825393
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14306520
|
|
PAW double counting = 65912.05878337 -64833.85153641
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.16814433
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235533 eV
|
|
|
|
energy without entropy = -963.84235533 energy(sigma->0) = -963.84235533
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0574: real time 0.0576
|
|
SETDIJ: cpu time 0.0825: real time 0.0827
|
|
EDDAV: cpu time 12.1402: real time 12.1715
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.8043: real time 0.8050
|
|
MIXING: cpu time 0.0725: real time 0.0728
|
|
--------------------------------------------
|
|
LOOP: cpu time 13.1624: real time 13.1950
|
|
|
|
eigenvalue-minimisations : 5775
|
|
total energy-change (2. order) : 0.4712547E-08 (-0.2216429E-10)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8824364 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10021E-05 rms(broyden)= 0.10017E-05
|
|
rms(prec ) = 0.11147E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3993
|
|
2.7909 2.5851 2.4184 1.7467 1.7467 1.3082 1.3082 1.0032 1.0032 1.0494
|
|
0.9553 0.9553 0.8611 0.8611 0.3966
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.02840691
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14307689
|
|
PAW double counting = 65912.06155052 -64833.85430309
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.16828515
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235532 eV
|
|
|
|
energy without entropy = -963.84235532 energy(sigma->0) = -963.84235532
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0627: real time 0.0629
|
|
SETDIJ: cpu time 0.0820: real time 0.0822
|
|
EDDAV: cpu time 12.2237: real time 12.2586
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
--------------------------------------------
|
|
LOOP: cpu time 12.3740: real time 12.4092
|
|
|
|
eigenvalue-minimisations : 5766
|
|
total energy-change (2. order) : 0.2719389E-09 (-0.6932240E-11)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.8824364 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18158.87235541
|
|
-Hartree energ DENC = -2059.02839957
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14307640
|
|
PAW double counting = 65912.06189718 -64833.85464973
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.16827827
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235532 eV
|
|
|
|
energy without entropy = -963.84235532 energy(sigma->0) = -963.84235532
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5177 2 -80.5177 3 -80.4757 4 -80.4758 5 -80.5177
|
|
6 -80.5177 7 -80.4757 8 -80.4757 9 -80.5177 10 -80.5177
|
|
11 -80.4757 12 -80.4757 13 -80.5177 14 -80.5177 15 -80.4757
|
|
16 -80.4757 17 -80.5177 18 -80.5177 19 -80.4757 20 -80.4758
|
|
21 -80.5177 22 -80.5177 23 -80.4757 24 -80.4757 25 -80.5177
|
|
26 -80.5177 27 -80.4757 28 -80.4757 29 -80.5177 30 -80.5177
|
|
31 -80.4757 32 -80.4757 33 -80.5177 34 -80.5177 35 -80.4757
|
|
36 -80.4758 37 -80.5177 38 -80.5177 39 -80.4757 40 -80.4757
|
|
41 -80.5177 42 -80.5177 43 -80.4757 44 -80.4757 45 -80.5177
|
|
46 -80.5177 47 -80.4757 48 -80.4757 49 -80.5177 50 -80.5177
|
|
51 -80.4757 52 -80.4758 53 -80.5177 54 -80.5177 55 -80.4758
|
|
56 -80.4757 57 -80.5177 58 -80.5177 59 -80.4757 60 -80.4757
|
|
61 -80.5177 62 -80.5177 63 -80.4757 64 -80.4757 65 -44.9024
|
|
66 -44.9024 67 -44.9632 68 -44.9632 69 -44.9024 70 -44.9024
|
|
71 -44.9632 72 -44.9632 73 -44.9024 74 -44.9024 75 -44.9632
|
|
76 -44.9632 77 -44.9024 78 -44.9024 79 -44.9632 80 -44.9632
|
|
81 -44.9024 82 -44.9024 83 -44.9632 84 -44.9632 85 -44.9024
|
|
86 -44.9024 87 -44.9632 88 -44.9632 89 -44.9024 90 -44.9024
|
|
91 -44.9632 92 -44.9632 93 -44.9024 94 -44.9024 95 -44.9632
|
|
96 -44.9632 97 -44.9024 98 -44.9024 99 -44.9632 100 -44.9632
|
|
101 -44.9024 102 -44.9024 103 -44.9632 104 -44.9632 105 -44.9024
|
|
106 -44.9024 107 -44.9632 108 -44.9632 109 -44.9024 110 -44.9024
|
|
111 -44.9632 112 -44.9632 113 -44.9024 114 -44.9024 115 -44.9632
|
|
116 -44.9632 117 -44.9024 118 -44.9024 119 -44.9632 120 -44.9632
|
|
121 -44.9024 122 -44.9024 123 -44.9632 124 -44.9632 125 -44.9024
|
|
126 -44.9024 127 -44.9632 128 -44.9632
|
|
|
|
|
|
|
|
E-fermi : 8.9911 XC(G=0): -11.3152 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 8.9910720641
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3384 2.00000
|
|
2 -6.5403 2.00000
|
|
3 -6.5403 2.00000
|
|
4 -6.2806 2.00000
|
|
5 -6.2806 2.00000
|
|
6 -6.1700 2.00000
|
|
7 -6.1341 2.00000
|
|
8 -5.5227 2.00000
|
|
9 -5.5227 2.00000
|
|
10 -5.5227 2.00000
|
|
11 -5.5227 2.00000
|
|
12 -5.4030 2.00000
|
|
13 -5.4030 2.00000
|
|
14 -5.3626 2.00000
|
|
15 -5.3626 2.00000
|
|
16 -5.1568 2.00000
|
|
17 -5.1568 2.00000
|
|
18 -5.1142 2.00000
|
|
19 -5.1142 2.00000
|
|
20 -4.4507 2.00000
|
|
21 -4.4507 2.00000
|
|
22 -4.4507 2.00000
|
|
23 -4.4507 2.00000
|
|
24 -4.4005 2.00000
|
|
25 -4.4005 2.00000
|
|
26 -4.4005 2.00000
|
|
27 -4.4005 2.00000
|
|
28 -4.3574 2.00000
|
|
29 -4.3574 2.00000
|
|
30 -3.9578 2.00000
|
|
31 -3.9578 2.00000
|
|
32 -3.9542 2.00000
|
|
33 -3.8070 2.00000
|
|
34 -3.4431 2.00000
|
|
35 -3.4431 2.00000
|
|
36 -3.4204 2.00000
|
|
37 -3.4149 2.00000
|
|
38 -3.4149 2.00000
|
|
39 -3.3790 2.00000
|
|
40 -3.3790 2.00000
|
|
41 -3.2917 2.00000
|
|
42 -3.2917 2.00000
|
|
43 -3.1745 2.00000
|
|
44 -3.1744 2.00000
|
|
45 -3.1739 2.00000
|
|
46 -3.1562 2.00000
|
|
47 -3.1562 2.00000
|
|
48 -2.9627 2.00000
|
|
49 -2.9627 2.00000
|
|
50 -2.9034 2.00000
|
|
51 -2.9034 2.00000
|
|
52 -2.7449 2.00000
|
|
53 -2.7449 2.00000
|
|
54 -2.4729 2.00000
|
|
55 -2.4729 2.00000
|
|
56 -2.4729 2.00000
|
|
57 -2.4729 2.00000
|
|
58 -2.4456 2.00000
|
|
59 -2.4456 2.00000
|
|
60 -2.4427 2.00000
|
|
61 -2.4344 2.00000
|
|
62 -2.4344 2.00000
|
|
63 -2.1370 2.00000
|
|
64 -2.1370 2.00000
|
|
65 -0.4859 2.00000
|
|
66 -0.4206 2.00000
|
|
67 -0.4184 2.00000
|
|
68 -0.4184 2.00000
|
|
69 -0.1269 2.00000
|
|
70 -0.1230 2.00000
|
|
71 -0.1230 2.00000
|
|
72 0.2182 2.00000
|
|
73 0.2182 2.00000
|
|
74 0.2197 2.00000
|
|
75 0.2197 2.00000
|
|
76 0.4187 2.00000
|
|
77 0.4187 2.00000
|
|
78 0.5105 2.00000
|
|
79 0.5105 2.00000
|
|
80 0.8433 2.00000
|
|
81 0.8433 2.00000
|
|
82 0.8433 2.00000
|
|
83 0.8433 2.00000
|
|
84 0.8507 2.00000
|
|
85 0.8507 2.00000
|
|
86 0.9749 2.00000
|
|
87 0.9749 2.00000
|
|
88 1.0499 2.00000
|
|
89 1.0499 2.00000
|
|
90 1.0740 2.00000
|
|
91 1.2392 2.00000
|
|
92 1.2392 2.00000
|
|
93 1.2669 2.00000
|
|
94 1.2669 2.00000
|
|
95 1.4834 2.00000
|
|
96 1.5086 2.00000
|
|
97 1.5086 2.00000
|
|
98 1.6396 2.00000
|
|
99 1.6396 2.00000
|
|
100 1.8261 2.00000
|
|
101 1.8261 2.00000
|
|
102 1.8261 2.00000
|
|
103 1.8261 2.00000
|
|
104 2.2072 2.00000
|
|
105 2.2072 2.00000
|
|
106 2.2072 2.00000
|
|
107 2.2072 2.00000
|
|
108 2.2108 2.00000
|
|
109 2.2108 2.00000
|
|
110 2.2971 2.00000
|
|
111 2.2971 2.00000
|
|
112 2.5057 2.00000
|
|
113 2.5057 2.00000
|
|
114 2.6431 2.00000
|
|
115 2.6431 2.00000
|
|
116 2.6431 2.00000
|
|
117 2.6431 2.00000
|
|
118 2.7841 2.00000
|
|
119 2.7841 2.00000
|
|
120 2.8081 2.00000
|
|
121 2.8081 2.00000
|
|
122 2.9606 2.00000
|
|
123 2.9606 2.00000
|
|
124 3.1664 2.00000
|
|
125 3.1664 2.00000
|
|
126 3.2023 2.00000
|
|
127 3.2023 2.00000
|
|
128 3.2068 2.00000
|
|
129 3.4789 2.00000
|
|
130 3.4789 2.00000
|
|
131 3.4923 2.00000
|
|
132 3.4923 2.00000
|
|
133 3.5005 2.00000
|
|
134 3.5005 2.00000
|
|
135 3.5837 2.00000
|
|
136 3.5837 2.00000
|
|
137 3.5837 2.00000
|
|
138 3.5837 2.00000
|
|
139 3.6057 2.00000
|
|
140 3.6057 2.00000
|
|
141 3.6332 2.00000
|
|
142 3.6332 2.00000
|
|
143 3.7091 2.00000
|
|
144 3.7487 2.00000
|
|
145 3.8833 2.00000
|
|
146 3.8833 2.00000
|
|
147 4.0101 2.00000
|
|
148 4.0164 2.00000
|
|
149 4.0164 2.00000
|
|
150 4.0929 2.00000
|
|
151 4.0929 2.00000
|
|
152 4.4024 2.00000
|
|
153 4.4024 2.00000
|
|
154 4.4528 2.00000
|
|
155 4.4528 2.00000
|
|
156 4.5200 2.00000
|
|
157 4.5200 2.00000
|
|
158 4.5200 2.00000
|
|
159 4.5200 2.00000
|
|
160 4.7874 2.00000
|
|
161 4.7874 2.00000
|
|
162 4.8399 2.00000
|
|
163 4.8399 2.00000
|
|
164 4.8451 2.00000
|
|
165 4.8659 2.00000
|
|
166 4.8659 2.00000
|
|
167 4.8659 2.00000
|
|
168 4.8659 2.00000
|
|
169 4.9406 2.00000
|
|
170 4.9406 2.00000
|
|
171 4.9883 2.00000
|
|
172 4.9883 2.00000
|
|
173 5.0245 2.00000
|
|
174 5.0245 2.00000
|
|
175 5.1533 2.00000
|
|
176 5.1533 2.00000
|
|
177 5.3109 2.00000
|
|
178 5.3109 2.00000
|
|
179 5.3718 2.00000
|
|
180 5.3718 2.00000
|
|
181 5.3718 2.00000
|
|
182 5.3718 2.00000
|
|
183 5.4366 2.00000
|
|
184 5.4366 2.00000
|
|
185 5.4430 2.00000
|
|
186 5.4430 2.00000
|
|
187 5.4430 2.00000
|
|
188 5.4430 2.00000
|
|
189 5.4952 2.00000
|
|
190 5.4953 2.00000
|
|
191 5.4986 2.00000
|
|
192 5.4986 2.00000
|
|
193 5.6513 2.00000
|
|
194 5.6513 2.00000
|
|
195 5.6981 2.00000
|
|
196 5.7002 2.00000
|
|
197 5.7002 2.00000
|
|
198 5.7027 2.00000
|
|
199 5.7027 2.00000
|
|
200 5.7284 2.00000
|
|
201 5.7284 2.00000
|
|
202 5.7305 2.00000
|
|
203 5.7459 2.00000
|
|
204 5.7459 2.00000
|
|
205 5.7459 2.00000
|
|
206 5.7459 2.00000
|
|
207 5.8673 2.00000
|
|
208 5.8673 2.00000
|
|
209 5.8749 2.00000
|
|
210 5.9411 2.00000
|
|
211 5.9411 2.00000
|
|
212 5.9680 2.00000
|
|
213 5.9680 2.00000
|
|
214 6.1067 2.00000
|
|
215 6.1067 2.00000
|
|
216 6.1079 2.00000
|
|
217 6.1079 2.00000
|
|
218 6.3548 2.00000
|
|
219 6.3548 2.00000
|
|
220 6.4260 2.00000
|
|
221 6.4261 2.00000
|
|
222 6.4655 2.00000
|
|
223 6.4655 2.00000
|
|
224 6.5044 2.00000
|
|
225 6.5044 2.00000
|
|
226 6.5065 2.00000
|
|
227 6.5065 2.00000
|
|
228 6.5065 2.00000
|
|
229 6.5065 2.00000
|
|
230 6.5080 2.00000
|
|
231 6.7430 2.00000
|
|
232 6.7430 2.00000
|
|
233 6.8247 2.00000
|
|
234 6.8247 2.00000
|
|
235 6.8247 2.00000
|
|
236 6.8247 2.00000
|
|
237 6.8654 2.00000
|
|
238 6.8659 2.00000
|
|
239 6.9590 2.00000
|
|
240 6.9603 2.00000
|
|
241 6.9603 2.00000
|
|
242 7.2256 2.00000
|
|
243 7.2256 2.00000
|
|
244 7.2479 2.00000
|
|
245 7.2479 2.00000
|
|
246 7.3794 2.00000
|
|
247 7.3811 2.00000
|
|
248 7.4815 2.00000
|
|
249 7.4830 2.00000
|
|
250 7.5338 2.00000
|
|
251 7.5338 2.00000
|
|
252 7.5558 2.00000
|
|
253 7.5558 2.00000
|
|
254 8.0276 2.00000
|
|
255 8.0930 2.00000
|
|
256 8.0944 2.00000
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264 11.7223 0.00000
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280 12.3161 0.00000
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123 2.8980 2.00000
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124 3.0485 2.00000
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127 3.1068 2.00000
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128 3.1146 2.00000
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130 3.1277 2.00000
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131 3.2623 2.00000
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132 3.4221 2.00000
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133 3.4221 2.00000
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134 3.4248 2.00000
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135 3.6561 2.00000
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136 3.7345 2.00000
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137 3.7379 2.00000
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138 3.7381 2.00000
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139 3.7437 2.00000
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140 3.7665 2.00000
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141 3.7792 2.00000
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142 3.8049 2.00000
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143 3.8144 2.00000
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144 3.8511 2.00000
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145 3.9394 2.00000
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146 4.1108 2.00000
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147 4.1477 2.00000
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148 4.1477 2.00000
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149 4.1517 2.00000
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150 4.1929 2.00000
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151 4.2403 2.00000
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152 4.2565 2.00000
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153 4.3382 2.00000
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154 4.3876 2.00000
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155 4.3876 2.00000
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156 4.5431 2.00000
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157 4.5431 2.00000
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158 4.6317 2.00000
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159 4.6317 2.00000
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160 4.6999 2.00000
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161 4.6999 2.00000
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162 4.7016 2.00000
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163 4.7608 2.00000
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164 4.7608 2.00000
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165 4.7913 2.00000
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166 4.7913 2.00000
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167 4.9082 2.00000
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168 5.0457 2.00000
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169 5.0457 2.00000
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170 5.1095 2.00000
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171 5.1886 2.00000
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172 5.2045 2.00000
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173 5.2058 2.00000
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174 5.2058 2.00000
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175 5.2111 2.00000
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176 5.2111 2.00000
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177 5.2280 2.00000
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178 5.2306 2.00000
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179 5.2330 2.00000
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180 5.2365 2.00000
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181 5.2365 2.00000
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182 5.2979 2.00000
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183 5.3021 2.00000
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184 5.3021 2.00000
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185 5.3192 2.00000
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186 5.3811 2.00000
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187 5.3955 2.00000
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188 5.4383 2.00000
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189 5.5236 2.00000
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190 5.5281 2.00000
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191 5.5281 2.00000
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192 5.5521 2.00000
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193 5.5521 2.00000
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194 5.5900 2.00000
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195 5.5924 2.00000
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196 5.5924 2.00000
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197 5.6335 2.00000
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198 5.6335 2.00000
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199 5.6459 2.00000
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200 5.6459 2.00000
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201 5.7320 2.00000
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202 5.7973 2.00000
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203 5.8562 2.00000
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204 5.8779 2.00000
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205 5.8779 2.00000
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206 5.9311 2.00000
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207 5.9311 2.00000
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208 5.9692 2.00000
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209 5.9693 2.00000
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210 5.9943 2.00000
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211 5.9943 2.00000
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212 6.0072 2.00000
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213 6.0900 2.00000
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214 6.1678 2.00000
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215 6.1712 2.00000
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216 6.2369 2.00000
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217 6.2607 2.00000
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218 6.2607 2.00000
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219 6.3346 2.00000
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220 6.3781 2.00000
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221 6.4093 2.00000
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222 6.4285 2.00000
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223 6.4512 2.00000
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224 6.4704 2.00000
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225 6.4704 2.00000
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226 6.5149 2.00000
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227 6.5149 2.00000
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228 6.5197 2.00000
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229 6.5271 2.00000
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230 6.5388 2.00000
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231 6.5388 2.00000
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232 6.5627 2.00000
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233 6.5966 2.00000
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234 6.6361 2.00000
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235 6.7014 2.00000
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236 6.7014 2.00000
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237 6.8340 2.00000
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238 6.8847 2.00000
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239 6.8847 2.00000
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240 7.0046 2.00000
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241 7.1221 2.00000
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242 7.1494 2.00000
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243 7.1494 2.00000
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244 7.1498 2.00000
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245 7.1702 2.00000
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247 7.2234 2.00000
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248 7.2839 2.00000
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249 7.2839 2.00000
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250 7.3070 2.00000
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251 7.3166 2.00000
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252 7.7416 2.00000
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253 7.7904 2.00000
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254 7.8130 2.00000
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255 7.9691 2.00000
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256 8.0253 2.00000
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257 10.5360 0.00000
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258 10.5360 0.00000
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259 10.6258 0.00000
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260 10.6918 0.00000
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261 10.6918 0.00000
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262 11.0088 0.00000
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263 11.1597 0.00000
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264 11.1597 0.00000
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265 11.2121 0.00000
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266 11.3976 0.00000
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267 11.3976 0.00000
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268 11.8054 0.00000
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269 12.0378 0.00000
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270 12.0481 0.00000
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271 12.0482 0.00000
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272 12.0661 0.00000
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273 12.2219 0.00000
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274 12.3392 0.00000
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275 12.3392 0.00000
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276 12.4325 0.00000
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277 12.4325 0.00000
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278 12.6235 0.00000
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279 12.6235 0.00000
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280 12.7493 0.00000
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281 12.7497 0.00000
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285 12.8743 0.00000
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286 12.9040 0.00000
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287 12.9040 0.00000
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288 12.9691 0.00000
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289 12.9703 0.00000
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290 12.9703 0.00000
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291 12.9752 0.00000
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292 12.9910 0.00000
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293 13.0465 0.00000
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294 13.0465 0.00000
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295 13.0867 0.00000
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296 13.2133 0.00000
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297 13.3440 0.00000
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298 13.3488 0.00000
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299 13.3488 0.00000
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300 13.3700 0.00000
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301 13.3700 0.00000
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302 13.4051 0.00000
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303 13.4557 0.00000
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304 13.4557 0.00000
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309 13.6506 0.00000
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311 13.6714 0.00000
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313 13.7621 0.00000
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320 14.1217 0.00000
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321 14.1727 0.00000
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k-point 3 : 0.0000 0.3333 0.0000
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band No. band energies occupation
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1 -7.2187 2.00000
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2 -6.8625 2.00000
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3 -6.4245 2.00000
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48 -3.1270 2.00000
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49 -3.0687 2.00000
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51 -3.0587 2.00000
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54 -2.8212 2.00000
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55 -2.4790 2.00000
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56 -2.3709 2.00000
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59 -2.2118 2.00000
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60 -2.2118 2.00000
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61 -2.2114 2.00000
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62 -2.2114 2.00000
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63 -2.1776 2.00000
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65 -0.3763 2.00000
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70 0.1078 2.00000
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83 0.7312 2.00000
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86 0.9397 2.00000
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96 1.2117 2.00000
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97 1.4548 2.00000
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98 1.5619 2.00000
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99 1.5619 2.00000
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100 1.8163 2.00000
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101 1.8163 2.00000
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102 1.8871 2.00000
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103 1.9225 2.00000
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104 1.9225 2.00000
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105 2.1999 2.00000
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106 2.1999 2.00000
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107 2.3095 2.00000
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108 2.4431 2.00000
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109 2.4549 2.00000
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110 2.4549 2.00000
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111 2.5122 2.00000
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140 3.7630 2.00000
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142 3.7842 2.00000
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143 3.8064 2.00000
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144 3.8498 2.00000
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145 3.8954 2.00000
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146 3.8974 2.00000
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147 3.9375 2.00000
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148 3.9747 2.00000
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150 4.0683 2.00000
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152 4.3603 2.00000
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153 4.3810 2.00000
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154 4.4132 2.00000
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155 4.4185 2.00000
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156 4.5000 2.00000
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157 4.5622 2.00000
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158 4.6255 2.00000
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159 4.6498 2.00000
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160 4.6520 2.00000
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161 4.6992 2.00000
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162 4.7662 2.00000
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163 4.7933 2.00000
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164 4.8730 2.00000
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165 4.9504 2.00000
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166 4.9511 2.00000
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167 4.9763 2.00000
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168 4.9797 2.00000
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170 5.0193 2.00000
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171 5.0617 2.00000
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172 5.0967 2.00000
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173 5.1117 2.00000
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174 5.1280 2.00000
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175 5.1456 2.00000
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176 5.2036 2.00000
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177 5.2111 2.00000
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178 5.2456 2.00000
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179 5.2472 2.00000
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180 5.2475 2.00000
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181 5.3874 2.00000
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183 5.4218 2.00000
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184 5.4220 2.00000
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185 5.4495 2.00000
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186 5.4510 2.00000
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187 5.4557 2.00000
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188 5.4632 2.00000
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189 5.5481 2.00000
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190 5.6297 2.00000
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191 5.6303 2.00000
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192 5.6393 2.00000
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193 5.6553 2.00000
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194 5.6998 2.00000
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195 5.7086 2.00000
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196 5.7327 2.00000
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197 5.7650 2.00000
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198 5.7964 2.00000
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199 5.8092 2.00000
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200 5.8182 2.00000
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201 5.8391 2.00000
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202 5.8495 2.00000
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203 5.8785 2.00000
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204 5.8859 2.00000
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205 5.9494 2.00000
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206 5.9524 2.00000
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207 5.9558 2.00000
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208 5.9776 2.00000
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209 5.9787 2.00000
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210 6.0420 2.00000
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211 6.0616 2.00000
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212 6.0702 2.00000
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213 6.1043 2.00000
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214 6.1051 2.00000
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215 6.1586 2.00000
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216 6.1638 2.00000
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217 6.1881 2.00000
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219 6.2353 2.00000
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221 6.2908 2.00000
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223 6.3239 2.00000
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224 6.3314 2.00000
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225 6.3395 2.00000
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226 6.4269 2.00000
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227 6.4936 2.00000
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228 6.5319 2.00000
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229 6.5488 2.00000
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230 6.5510 2.00000
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231 6.5670 2.00000
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232 6.5823 2.00000
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233 6.6013 2.00000
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234 6.6076 2.00000
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235 6.7061 2.00000
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236 6.7153 2.00000
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237 6.7269 2.00000
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238 6.8348 2.00000
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239 6.8663 2.00000
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240 6.9165 2.00000
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241 6.9587 2.00000
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242 6.9884 2.00000
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243 6.9938 2.00000
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244 7.0101 2.00000
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245 7.0250 2.00000
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246 7.1116 2.00000
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247 7.2396 2.00000
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248 7.3640 2.00000
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249 7.4735 2.00000
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250 7.5140 2.00000
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251 7.5517 2.00000
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252 7.6922 2.00000
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253 7.6932 2.00000
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254 7.8375 2.00000
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255 7.8926 2.00000
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256 7.9420 2.00000
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257 10.7674 0.00000
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258 10.8695 0.00000
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259 10.8818 0.00000
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260 10.9317 0.00000
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261 11.0643 0.00000
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262 11.1842 0.00000
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263 11.3134 0.00000
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264 11.3789 0.00000
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265 11.3799 0.00000
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266 11.4992 0.00000
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267 11.5324 0.00000
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268 11.5583 0.00000
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269 11.5817 0.00000
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270 11.6897 0.00000
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271 11.7266 0.00000
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272 11.9233 0.00000
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273 11.9338 0.00000
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274 12.0392 0.00000
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275 12.1035 0.00000
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276 12.2052 0.00000
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277 12.2074 0.00000
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278 12.2374 0.00000
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279 12.2928 0.00000
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280 12.4928 0.00000
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281 12.5858 0.00000
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282 12.6023 0.00000
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283 12.7014 0.00000
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284 12.7732 0.00000
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285 12.8140 0.00000
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286 12.8230 0.00000
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287 12.8683 0.00000
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288 12.8690 0.00000
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289 12.9508 0.00000
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290 13.0305 0.00000
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291 13.0456 0.00000
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292 13.0818 0.00000
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293 13.1673 0.00000
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294 13.1807 0.00000
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295 13.2274 0.00000
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296 13.2553 0.00000
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297 13.3324 0.00000
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298 13.3550 0.00000
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299 13.4062 0.00000
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303 13.5439 0.00000
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304 13.5443 0.00000
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306 13.6677 0.00000
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309 13.7667 0.00000
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311 13.7954 0.00000
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312 13.8138 0.00000
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313 13.8712 0.00000
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320 14.2639 0.00000
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321 14.2771 0.00000
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k-point 6 : 0.0000 0.0000 0.3333
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band No. band energies occupation
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151 4.2193 2.00000
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259 10.8648 0.00000
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260 10.8648 0.00000
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264 11.3218 0.00000
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265 11.4551 0.00000
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272 11.7201 0.00000
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k-point 8 : -0.3333 0.0000 0.3333
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band No. band energies occupation
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89 1.0110 2.00000
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90 1.0473 2.00000
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91 1.1247 2.00000
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92 1.1510 2.00000
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93 1.2284 2.00000
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94 1.2313 2.00000
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95 1.2361 2.00000
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96 1.2615 2.00000
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97 1.2809 2.00000
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98 1.2835 2.00000
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99 1.2870 2.00000
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100 1.3795 2.00000
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101 1.3805 2.00000
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102 1.7928 2.00000
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103 1.8344 2.00000
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104 1.8427 2.00000
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105 1.8624 2.00000
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106 1.9527 2.00000
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107 1.9871 2.00000
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108 2.1225 2.00000
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109 2.1354 2.00000
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110 2.1412 2.00000
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111 2.1603 2.00000
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112 2.1689 2.00000
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113 2.2045 2.00000
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114 2.2144 2.00000
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115 2.5167 2.00000
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116 2.6511 2.00000
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117 2.6624 2.00000
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118 2.7570 2.00000
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119 2.7938 2.00000
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120 2.8110 2.00000
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121 2.9636 2.00000
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122 2.9940 2.00000
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123 3.1057 2.00000
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124 3.1109 2.00000
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125 3.1170 2.00000
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126 3.1363 2.00000
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127 3.1414 2.00000
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128 3.1969 2.00000
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129 3.3438 2.00000
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130 3.3642 2.00000
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131 3.3718 2.00000
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132 3.3841 2.00000
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133 3.4496 2.00000
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134 3.5258 2.00000
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135 3.5776 2.00000
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136 3.6036 2.00000
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137 3.6436 2.00000
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138 3.7213 2.00000
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139 3.9090 2.00000
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140 3.9209 2.00000
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141 3.9588 2.00000
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142 3.9705 2.00000
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143 3.9814 2.00000
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144 4.0431 2.00000
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145 4.1582 2.00000
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146 4.1620 2.00000
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147 4.1637 2.00000
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148 4.2315 2.00000
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149 4.2684 2.00000
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150 4.3091 2.00000
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151 4.3407 2.00000
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152 4.3433 2.00000
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153 4.3482 2.00000
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154 4.4161 2.00000
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155 4.4170 2.00000
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156 4.4390 2.00000
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157 4.4975 2.00000
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158 4.5003 2.00000
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159 4.5156 2.00000
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160 4.5185 2.00000
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161 4.5247 2.00000
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162 4.5750 2.00000
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163 4.5864 2.00000
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164 4.6892 2.00000
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165 4.6974 2.00000
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166 4.7508 2.00000
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167 4.7785 2.00000
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168 4.7810 2.00000
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169 4.8966 2.00000
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170 4.9062 2.00000
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171 4.9485 2.00000
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172 4.9662 2.00000
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173 5.0591 2.00000
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174 5.1199 2.00000
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175 5.1296 2.00000
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176 5.1514 2.00000
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177 5.1608 2.00000
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178 5.1789 2.00000
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179 5.1986 2.00000
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180 5.2125 2.00000
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181 5.2658 2.00000
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182 5.3069 2.00000
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183 5.3077 2.00000
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184 5.3116 2.00000
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185 5.3121 2.00000
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186 5.3205 2.00000
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187 5.3250 2.00000
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188 5.4315 2.00000
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189 5.4344 2.00000
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190 5.4822 2.00000
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|
191 5.5201 2.00000
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192 5.6079 2.00000
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193 5.6103 2.00000
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194 5.6316 2.00000
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195 5.7239 2.00000
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196 5.7851 2.00000
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197 5.8202 2.00000
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198 5.8283 2.00000
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199 5.9076 2.00000
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200 5.9144 2.00000
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201 5.9441 2.00000
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202 5.9716 2.00000
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203 6.0254 2.00000
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204 6.0605 2.00000
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205 6.0819 2.00000
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|
206 6.0938 2.00000
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|
207 6.1124 2.00000
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208 6.1214 2.00000
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209 6.1285 2.00000
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210 6.1435 2.00000
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211 6.1701 2.00000
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212 6.1711 2.00000
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|
213 6.1757 2.00000
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|
214 6.2076 2.00000
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|
215 6.2444 2.00000
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|
216 6.3366 2.00000
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|
217 6.3568 2.00000
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218 6.3696 2.00000
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219 6.3810 2.00000
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220 6.4018 2.00000
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|
221 6.4465 2.00000
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|
222 6.4535 2.00000
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223 6.4673 2.00000
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224 6.4859 2.00000
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225 6.5112 2.00000
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226 6.5172 2.00000
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227 6.5590 2.00000
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|
228 6.5754 2.00000
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|
229 6.5754 2.00000
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230 6.5799 2.00000
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|
231 6.5818 2.00000
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232 6.6203 2.00000
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233 6.6353 2.00000
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234 6.6953 2.00000
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235 6.7024 2.00000
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|
236 6.7478 2.00000
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|
237 6.7787 2.00000
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|
238 6.7834 2.00000
|
|
239 6.7903 2.00000
|
|
240 6.8099 2.00000
|
|
241 6.9335 2.00000
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|
242 6.9346 2.00000
|
|
243 7.0206 2.00000
|
|
244 7.0495 2.00000
|
|
245 7.1015 2.00000
|
|
246 7.1270 2.00000
|
|
247 7.1597 2.00000
|
|
248 7.3158 2.00000
|
|
249 7.3785 2.00000
|
|
250 7.3845 2.00000
|
|
251 7.4274 2.00000
|
|
252 7.4347 2.00000
|
|
253 7.5361 2.00000
|
|
254 7.6360 2.00000
|
|
255 7.6966 2.00000
|
|
256 7.8308 2.00000
|
|
257 10.8995 0.00000
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|
258 11.0983 0.00000
|
|
259 11.1336 0.00000
|
|
260 11.1829 0.00000
|
|
261 11.2658 0.00000
|
|
262 11.2969 0.00000
|
|
263 11.3249 0.00000
|
|
264 11.5251 0.00000
|
|
265 11.5453 0.00000
|
|
266 11.5728 0.00000
|
|
267 11.6168 0.00000
|
|
268 11.6422 0.00000
|
|
269 11.6854 0.00000
|
|
270 11.7023 0.00000
|
|
271 11.7081 0.00000
|
|
272 11.7821 0.00000
|
|
273 11.8229 0.00000
|
|
274 11.8831 0.00000
|
|
275 11.9295 0.00000
|
|
276 11.9811 0.00000
|
|
277 12.0224 0.00000
|
|
278 12.0994 0.00000
|
|
279 12.2542 0.00000
|
|
280 12.4291 0.00000
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|
281 12.4339 0.00000
|
|
282 12.6721 0.00000
|
|
283 12.6916 0.00000
|
|
284 12.8169 0.00000
|
|
285 12.8740 0.00000
|
|
286 12.9211 0.00000
|
|
287 12.9883 0.00000
|
|
288 13.0042 0.00000
|
|
289 13.0068 0.00000
|
|
290 13.0486 0.00000
|
|
291 13.1272 0.00000
|
|
292 13.1316 0.00000
|
|
293 13.2600 0.00000
|
|
294 13.2627 0.00000
|
|
295 13.2882 0.00000
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|
296 13.2980 0.00000
|
|
297 13.3145 0.00000
|
|
298 13.3373 0.00000
|
|
299 13.3588 0.00000
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|
300 13.4491 0.00000
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|
301 13.5659 0.00000
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|
302 13.6010 0.00000
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|
303 13.6480 0.00000
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|
304 13.6547 0.00000
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|
305 13.6629 0.00000
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|
306 13.6632 0.00000
|
|
307 13.8238 0.00000
|
|
308 13.8623 0.00000
|
|
309 13.8680 0.00000
|
|
310 13.8789 0.00000
|
|
311 13.8907 0.00000
|
|
312 13.8989 0.00000
|
|
313 13.9634 0.00000
|
|
314 14.0206 0.00000
|
|
315 14.0436 0.00000
|
|
316 14.0499 0.00000
|
|
317 14.1565 0.00000
|
|
318 14.2174 0.00000
|
|
319 14.2908 0.00000
|
|
320 14.3281 0.00000
|
|
321 14.7222 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.219 -0.000 0.001 -0.000 0.000 0.001 -0.000
|
|
25.219 35.186 0.000 0.001 -0.000 0.000 0.001 -0.000
|
|
-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 -0.000 -0.000 -0.000 4.122 -0.000 -0.000 7.679
|
|
0.000 0.000 7.679 0.000 -0.000 14.317 0.000 -0.000
|
|
0.001 0.001 0.000 7.679 -0.000 0.000 14.317 -0.000
|
|
-0.000 -0.000 -0.000 -0.000 7.679 -0.000 -0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.939 -3.579 -0.004 -0.044 0.134 0.002 0.017 -0.048
|
|
-3.579 1.755 0.002 0.024 -0.069 -0.001 -0.009 0.024
|
|
-0.004 0.002 3.944 0.002 -0.107 -1.068 -0.001 0.034
|
|
-0.044 0.024 0.002 3.913 -0.049 -0.001 -1.055 0.015
|
|
0.134 -0.069 -0.107 -0.049 3.944 0.034 0.015 -1.068
|
|
0.002 -0.001 -1.068 -0.001 0.034 0.304 0.000 -0.011
|
|
0.017 -0.009 -0.001 -1.055 0.015 0.000 0.300 -0.005
|
|
-0.048 0.024 0.034 0.015 -1.068 -0.011 -0.005 0.304
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.5385: real time 1.5406
|
|
FORLOC: cpu time 0.0200: real time 0.0201
|
|
FORNL : cpu time 6.2479: real time 6.2475
|
|
STRESS: cpu time 15.5672: real time 15.5863
|
|
FORCOR: cpu time 0.0458: real time 0.0458
|
|
FORHAR: cpu time 0.0130: real time 0.0130
|
|
MIXING: cpu time 0.1130: real time 0.1132
|
|
OFIELD: cpu time 0.0001: real time 0.0000
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 710.18971 710.18971 710.18971
|
|
Ewald -6078.90066 -6077.57267 -6002.56696 -0.00003 -0.00035 3.55292
|
|
Hartree 671.59906 672.05981 715.36949 -0.00001 -0.00003 0.96759
|
|
E(xc) -1819.61791 -1819.61214 -1817.96890 -0.00000 0.00000 -0.02203
|
|
Local -1290.89777 -1293.22763 -1402.89709 0.00005 0.00035 -4.68588
|
|
n-local 2163.57287 2163.56694 2149.78060 -0.00000 -0.00005 0.54757
|
|
augment -367.31175 -367.32694 -366.67352 0.00000 0.00000 -0.05004
|
|
Kinetic 6013.43765 6013.11490 6015.57579 0.00001 0.00006 0.55654
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 2.07120 1.19197 0.80911 0.00002 -0.00001 0.86666
|
|
in kB 2.48411 1.42960 0.97042 0.00002 -0.00002 1.03944
|
|
external pressure = 1.63 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
|
|
-----------------------------------------------------------------------------------------------
|
|
0.235E+01 -.749E-01 -.117E+01 -.188E+01 0.566E-01 0.927E+00 -.901E+00 0.367E-01 0.256E+00 0.179E-06 0.119E-07 0.119E-05
|
|
0.235E+01 0.757E-01 -.117E+01 -.188E+01 -.573E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.245E-06 0.360E-07 0.383E-06
|
|
-.250E+01 -.803E-01 -.885E+00 0.196E+01 0.617E-01 0.963E+00 0.987E+00 0.390E-01 -.630E-01 -.236E-06 0.127E-07 -.513E-06
|
|
-.250E+01 0.808E-01 -.885E+00 0.196E+01 -.621E-01 0.962E+00 0.987E+00 -.390E-01 -.631E-01 -.251E-06 0.862E-07 -.107E-05
|
|
0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.167E-06 -.405E-07 0.108E-05
|
|
0.235E+01 0.758E-01 -.117E+01 -.188E+01 -.574E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.152E-06 0.295E-08 0.424E-06
|
|
-.250E+01 -.805E-01 -.885E+00 0.196E+01 0.618E-01 0.962E+00 0.987E+00 0.390E-01 -.630E-01 -.235E-06 -.456E-07 -.481E-06
|
|
-.250E+01 0.801E-01 -.885E+00 0.196E+01 -.615E-01 0.963E+00 0.987E+00 -.388E-01 -.629E-01 -.204E-06 -.890E-07 -.104E-05
|
|
0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.187E-06 0.121E-07 0.120E-05
|
|
0.235E+01 0.758E-01 -.117E+01 -.188E+01 -.574E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.229E-06 -.544E-08 0.386E-06
|
|
-.250E+01 -.805E-01 -.885E+00 0.196E+01 0.619E-01 0.962E+00 0.987E+00 0.390E-01 -.630E-01 -.237E-06 0.426E-07 -.504E-06
|
|
-.250E+01 0.803E-01 -.885E+00 0.196E+01 -.617E-01 0.962E+00 0.987E+00 -.390E-01 -.630E-01 -.217E-06 0.115E-06 -.108E-05
|
|
0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.146E-06 -.298E-07 0.110E-05
|
|
0.235E+01 0.757E-01 -.117E+01 -.188E+01 -.573E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.167E-06 0.694E-07 0.415E-06
|
|
-.250E+01 -.805E-01 -.885E+00 0.196E+01 0.619E-01 0.963E+00 0.987E+00 0.390E-01 -.630E-01 -.205E-06 -.357E-07 -.522E-06
|
|
-.250E+01 0.803E-01 -.885E+00 0.196E+01 -.617E-01 0.962E+00 0.987E+00 -.390E-01 -.630E-01 -.225E-06 -.841E-07 -.101E-05
|
|
0.235E+01 -.749E-01 -.117E+01 -.188E+01 0.565E-01 0.927E+00 -.901E+00 0.366E-01 0.256E+00 0.186E-06 0.284E-07 0.119E-05
|
|
0.235E+01 0.757E-01 -.117E+01 -.188E+01 -.573E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.134E-06 0.200E-07 0.396E-06
|
|
-.250E+01 -.803E-01 -.885E+00 0.196E+01 0.617E-01 0.963E+00 0.987E+00 0.390E-01 -.630E-01 -.212E-06 -.745E-08 -.518E-06
|
|
-.250E+01 0.808E-01 -.885E+00 0.196E+01 -.621E-01 0.962E+00 0.987E+00 -.390E-01 -.631E-01 -.218E-06 0.899E-07 -.102E-05
|
|
0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.204E-06 -.390E-07 0.110E-05
|
|
0.235E+01 0.758E-01 -.117E+01 -.188E+01 -.574E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.205E-06 -.405E-07 0.386E-06
|
|
-.250E+01 -.804E-01 -.885E+00 0.196E+01 0.618E-01 0.962E+00 0.987E+00 0.390E-01 -.630E-01 -.208E-06 -.208E-07 -.468E-06
|
|
-.250E+01 0.800E-01 -.885E+00 0.196E+01 -.615E-01 0.963E+00 0.987E+00 -.388E-01 -.630E-01 -.251E-06 -.103E-06 -.102E-05
|
|
0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.189E-06 0.464E-07 0.118E-05
|
|
0.235E+01 0.758E-01 -.117E+01 -.188E+01 -.574E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.139E-06 -.283E-07 0.387E-06
|
|
-.250E+01 -.805E-01 -.885E+00 0.196E+01 0.619E-01 0.962E+00 0.987E+00 0.390E-01 -.630E-01 -.195E-06 0.592E-07 -.520E-06
|
|
-.250E+01 0.803E-01 -.885E+00 0.196E+01 -.616E-01 0.962E+00 0.987E+00 -.389E-01 -.630E-01 -.233E-06 0.102E-06 -.102E-05
|
|
0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.219E-06 -.404E-07 0.109E-05
|
|
0.235E+01 0.757E-01 -.117E+01 -.188E+01 -.573E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.206E-06 0.670E-08 0.407E-06
|
|
-.250E+01 -.805E-01 -.885E+00 0.196E+01 0.618E-01 0.962E+00 0.987E+00 0.390E-01 -.630E-01 -.224E-06 -.363E-07 -.491E-06
|
|
-.250E+01 0.802E-01 -.885E+00 0.196E+01 -.616E-01 0.962E+00 0.987E+00 -.389E-01 -.630E-01 -.216E-06 -.775E-07 -.991E-06
|
|
0.235E+01 -.749E-01 -.117E+01 -.188E+01 0.565E-01 0.927E+00 -.901E+00 0.366E-01 0.256E+00 0.227E-06 -.125E-07 0.118E-05
|
|
0.235E+01 0.757E-01 -.117E+01 -.188E+01 -.573E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.255E-06 0.287E-07 0.373E-06
|
|
-.250E+01 -.803E-01 -.885E+00 0.196E+01 0.617E-01 0.963E+00 0.987E+00 0.390E-01 -.630E-01 -.188E-06 -.113E-07 -.522E-06
|
|
-.250E+01 0.808E-01 -.885E+00 0.196E+01 -.621E-01 0.962E+00 0.987E+00 -.390E-01 -.631E-01 -.221E-06 0.822E-07 -.108E-05
|
|
0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.170E-06 -.355E-07 0.107E-05
|
|
0.235E+01 0.758E-01 -.117E+01 -.188E+01 -.574E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.188E-06 0.126E-07 0.414E-06
|
|
-.250E+01 -.804E-01 -.885E+00 0.196E+01 0.618E-01 0.962E+00 0.987E+00 0.390E-01 -.630E-01 -.202E-06 -.558E-07 -.489E-06
|
|
-.250E+01 0.800E-01 -.885E+00 0.196E+01 -.615E-01 0.963E+00 0.987E+00 -.388E-01 -.630E-01 -.183E-06 -.109E-06 -.102E-05
|
|
0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.200E-06 0.382E-07 0.118E-05
|
|
0.235E+01 0.758E-01 -.117E+01 -.188E+01 -.574E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.270E-06 0.807E-08 0.406E-06
|
|
-.250E+01 -.805E-01 -.885E+00 0.196E+01 0.619E-01 0.962E+00 0.987E+00 0.389E-01 -.630E-01 -.231E-06 0.515E-07 -.505E-06
|
|
-.250E+01 0.803E-01 -.885E+00 0.196E+01 -.617E-01 0.962E+00 0.987E+00 -.389E-01 -.630E-01 -.220E-06 0.132E-06 -.107E-05
|
|
0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.189E-06 -.519E-07 0.109E-05
|
|
0.235E+01 0.757E-01 -.117E+01 -.188E+01 -.573E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.175E-06 0.625E-07 0.419E-06
|
|
-.250E+01 -.805E-01 -.885E+00 0.196E+01 0.618E-01 0.962E+00 0.987E+00 0.390E-01 -.630E-01 -.200E-06 -.749E-08 -.501E-06
|
|
-.250E+01 0.802E-01 -.885E+00 0.196E+01 -.616E-01 0.962E+00 0.987E+00 -.389E-01 -.630E-01 -.225E-06 -.804E-07 -.101E-05
|
|
0.235E+01 -.749E-01 -.117E+01 -.188E+01 0.565E-01 0.927E+00 -.901E+00 0.366E-01 0.256E+00 0.158E-06 0.921E-08 0.119E-05
|
|
0.235E+01 0.757E-01 -.117E+01 -.188E+01 -.573E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.113E-06 0.105E-07 0.394E-06
|
|
-.250E+01 -.803E-01 -.885E+00 0.196E+01 0.617E-01 0.963E+00 0.987E+00 0.390E-01 -.630E-01 -.229E-06 -.913E-08 -.502E-06
|
|
-.250E+01 0.808E-01 -.885E+00 0.196E+01 -.621E-01 0.962E+00 0.987E+00 -.390E-01 -.631E-01 -.211E-06 0.107E-06 -.991E-06
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0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.211E-06 -.335E-07 0.109E-05
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0.235E+01 0.758E-01 -.117E+01 -.188E+01 -.574E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.200E-06 -.638E-07 0.388E-06
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|
-.250E+01 -.803E-01 -.885E+00 0.196E+01 0.617E-01 0.962E+00 0.987E+00 0.389E-01 -.630E-01 -.221E-06 -.410E-07 -.478E-06
|
|
-.250E+01 0.799E-01 -.885E+00 0.196E+01 -.614E-01 0.963E+00 0.987E+00 -.388E-01 -.630E-01 -.239E-06 -.114E-06 -.102E-05
|
|
0.235E+01 -.758E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.172E-06 0.439E-07 0.117E-05
|
|
0.235E+01 0.757E-01 -.117E+01 -.188E+01 -.574E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.110E-06 -.454E-08 0.380E-06
|
|
-.250E+01 -.805E-01 -.885E+00 0.196E+01 0.619E-01 0.962E+00 0.987E+00 0.389E-01 -.630E-01 -.197E-06 0.581E-07 -.507E-06
|
|
-.250E+01 0.803E-01 -.885E+00 0.196E+01 -.617E-01 0.962E+00 0.987E+00 -.389E-01 -.630E-01 -.229E-06 0.102E-06 -.101E-05
|
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0.235E+01 -.759E-01 -.117E+01 -.188E+01 0.575E-01 0.927E+00 -.901E+00 0.368E-01 0.256E+00 0.197E-06 -.179E-07 0.106E-05
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0.235E+01 0.757E-01 -.117E+01 -.188E+01 -.573E-01 0.927E+00 -.901E+00 -.368E-01 0.256E+00 0.202E-06 0.439E-08 0.404E-06
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-.250E+01 -.804E-01 -.885E+00 0.196E+01 0.618E-01 0.962E+00 0.987E+00 0.389E-01 -.630E-01 -.241E-06 -.225E-07 -.486E-06
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-.250E+01 0.802E-01 -.885E+00 0.196E+01 -.616E-01 0.962E+00 0.987E+00 -.389E-01 -.630E-01 -.213E-06 -.702E-07 -.987E-06
|
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0.145E+01 -.516E-01 0.104E+01 -.166E+01 0.659E-01 -.990E+00 -.289E+00 0.729E-02 -.616E-01 0.106E-05 0.209E-07 -.130E-06
|
|
0.145E+01 0.524E-01 0.104E+01 -.166E+01 -.667E-01 -.990E+00 -.289E+00 -.737E-02 -.616E-01 0.107E-05 -.183E-07 0.103E-06
|
|
-.136E+01 0.438E-01 0.592E+00 0.158E+01 -.568E-01 -.899E+00 0.266E+00 -.561E-02 0.295E+00 -.102E-05 0.189E-08 0.287E-06
|
|
-.136E+01 -.434E-01 0.592E+00 0.158E+01 0.564E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.101E-05 -.798E-08 -.317E-06
|
|
0.145E+01 -.527E-01 0.104E+01 -.166E+01 0.670E-01 -.990E+00 -.289E+00 0.738E-02 -.616E-01 0.105E-05 0.237E-07 -.147E-06
|
|
0.145E+01 0.526E-01 0.104E+01 -.166E+01 -.669E-01 -.990E+00 -.289E+00 -.735E-02 -.616E-01 0.105E-05 -.525E-07 0.116E-06
|
|
-.136E+01 0.435E-01 0.593E+00 0.158E+01 -.564E-01 -.900E+00 0.266E+00 -.564E-02 0.295E+00 -.100E-05 -.949E-08 0.280E-06
|
|
-.136E+01 -.437E-01 0.592E+00 0.158E+01 0.567E-01 -.900E+00 0.266E+00 0.565E-02 0.295E+00 -.989E-06 -.149E-07 -.306E-06
|
|
0.145E+01 -.526E-01 0.104E+01 -.166E+01 0.669E-01 -.990E+00 -.289E+00 0.738E-02 -.616E-01 0.107E-05 0.357E-07 -.127E-06
|
|
0.145E+01 0.525E-01 0.104E+01 -.166E+01 -.668E-01 -.990E+00 -.289E+00 -.737E-02 -.616E-01 0.107E-05 -.451E-07 0.944E-07
|
|
-.136E+01 0.435E-01 0.592E+00 0.158E+01 -.564E-01 -.900E+00 0.266E+00 -.567E-02 0.295E+00 -.101E-05 0.128E-07 0.285E-06
|
|
-.136E+01 -.437E-01 0.592E+00 0.158E+01 0.566E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.999E-06 0.190E-07 -.312E-06
|
|
0.145E+01 -.528E-01 0.104E+01 -.166E+01 0.671E-01 -.990E+00 -.289E+00 0.739E-02 -.615E-01 0.105E-05 0.323E-07 -.136E-06
|
|
0.145E+01 0.524E-01 0.104E+01 -.166E+01 -.668E-01 -.990E+00 -.289E+00 -.737E-02 -.616E-01 0.106E-05 -.264E-07 0.106E-06
|
|
-.136E+01 0.436E-01 0.592E+00 0.158E+01 -.566E-01 -.900E+00 0.266E+00 -.565E-02 0.295E+00 -.100E-05 -.374E-08 0.272E-06
|
|
-.136E+01 -.438E-01 0.593E+00 0.158E+01 0.568E-01 -.900E+00 0.266E+00 0.565E-02 0.295E+00 -.989E-06 -.598E-08 -.297E-06
|
|
0.145E+01 -.517E-01 0.104E+01 -.166E+01 0.660E-01 -.990E+00 -.289E+00 0.728E-02 -.615E-01 0.106E-05 0.194E-07 -.129E-06
|
|
0.145E+01 0.525E-01 0.104E+01 -.166E+01 -.668E-01 -.990E+00 -.289E+00 -.737E-02 -.615E-01 0.106E-05 -.160E-07 0.103E-06
|
|
-.136E+01 0.438E-01 0.592E+00 0.158E+01 -.568E-01 -.899E+00 0.266E+00 -.561E-02 0.295E+00 -.997E-06 -.254E-08 0.289E-06
|
|
-.136E+01 -.434E-01 0.592E+00 0.158E+01 0.564E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.992E-06 -.920E-08 -.316E-06
|
|
0.145E+01 -.527E-01 0.104E+01 -.166E+01 0.670E-01 -.990E+00 -.289E+00 0.738E-02 -.616E-01 0.105E-05 0.346E-07 -.143E-06
|
|
0.145E+01 0.526E-01 0.104E+01 -.166E+01 -.669E-01 -.990E+00 -.289E+00 -.735E-02 -.616E-01 0.107E-05 -.522E-07 0.110E-06
|
|
-.136E+01 0.433E-01 0.593E+00 0.158E+01 -.563E-01 -.900E+00 0.266E+00 -.565E-02 0.295E+00 -.100E-05 -.443E-08 0.279E-06
|
|
-.136E+01 -.436E-01 0.592E+00 0.158E+01 0.565E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.100E-05 -.125E-07 -.305E-06
|
|
0.145E+01 -.526E-01 0.104E+01 -.166E+01 0.670E-01 -.990E+00 -.289E+00 0.737E-02 -.616E-01 0.105E-05 0.387E-07 -.130E-06
|
|
0.145E+01 0.525E-01 0.104E+01 -.166E+01 -.668E-01 -.990E+00 -.289E+00 -.736E-02 -.616E-01 0.107E-05 -.479E-07 0.996E-07
|
|
-.136E+01 0.435E-01 0.592E+00 0.158E+01 -.564E-01 -.900E+00 0.266E+00 -.567E-02 0.295E+00 -.996E-06 0.111E-07 0.286E-06
|
|
-.136E+01 -.437E-01 0.592E+00 0.158E+01 0.566E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.991E-06 0.208E-07 -.314E-06
|
|
0.145E+01 -.528E-01 0.104E+01 -.166E+01 0.671E-01 -.990E+00 -.289E+00 0.739E-02 -.615E-01 0.105E-05 0.297E-07 -.136E-06
|
|
0.145E+01 0.524E-01 0.104E+01 -.166E+01 -.668E-01 -.990E+00 -.289E+00 -.736E-02 -.616E-01 0.107E-05 -.355E-07 0.101E-06
|
|
-.136E+01 0.435E-01 0.592E+00 0.158E+01 -.564E-01 -.900E+00 0.266E+00 -.566E-02 0.295E+00 -.998E-06 -.519E-08 0.274E-06
|
|
-.136E+01 -.437E-01 0.592E+00 0.158E+01 0.566E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.100E-05 -.600E-08 -.296E-06
|
|
0.145E+01 -.517E-01 0.104E+01 -.166E+01 0.660E-01 -.990E+00 -.289E+00 0.728E-02 -.615E-01 0.108E-05 0.186E-07 -.127E-06
|
|
0.145E+01 0.525E-01 0.104E+01 -.166E+01 -.668E-01 -.990E+00 -.289E+00 -.736E-02 -.615E-01 0.108E-05 -.166E-07 0.102E-06
|
|
-.136E+01 0.438E-01 0.592E+00 0.158E+01 -.568E-01 -.899E+00 0.266E+00 -.561E-02 0.295E+00 -.989E-06 -.808E-08 0.285E-06
|
|
-.136E+01 -.434E-01 0.592E+00 0.158E+01 0.564E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.983E-06 -.923E-08 -.314E-06
|
|
0.145E+01 -.527E-01 0.104E+01 -.166E+01 0.670E-01 -.990E+00 -.289E+00 0.738E-02 -.616E-01 0.106E-05 0.300E-07 -.147E-06
|
|
0.145E+01 0.526E-01 0.104E+01 -.166E+01 -.669E-01 -.990E+00 -.289E+00 -.735E-02 -.616E-01 0.108E-05 -.576E-07 0.114E-06
|
|
-.136E+01 0.433E-01 0.593E+00 0.158E+01 -.563E-01 -.900E+00 0.266E+00 -.565E-02 0.295E+00 -.990E-06 -.155E-07 0.277E-06
|
|
-.136E+01 -.436E-01 0.592E+00 0.158E+01 0.565E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.974E-06 -.194E-07 -.304E-06
|
|
0.145E+01 -.526E-01 0.104E+01 -.166E+01 0.670E-01 -.990E+00 -.289E+00 0.737E-02 -.616E-01 0.107E-05 0.432E-07 -.132E-06
|
|
0.145E+01 0.525E-01 0.104E+01 -.166E+01 -.668E-01 -.990E+00 -.289E+00 -.736E-02 -.616E-01 0.108E-05 -.435E-07 0.100E-06
|
|
-.136E+01 0.435E-01 0.592E+00 0.158E+01 -.564E-01 -.900E+00 0.266E+00 -.567E-02 0.295E+00 -.100E-05 0.210E-07 0.283E-06
|
|
-.136E+01 -.437E-01 0.592E+00 0.158E+01 0.566E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.994E-06 0.217E-07 -.310E-06
|
|
0.145E+01 -.527E-01 0.104E+01 -.166E+01 0.671E-01 -.990E+00 -.289E+00 0.739E-02 -.615E-01 0.107E-05 0.289E-07 -.140E-06
|
|
0.145E+01 0.524E-01 0.104E+01 -.166E+01 -.667E-01 -.990E+00 -.289E+00 -.736E-02 -.616E-01 0.107E-05 -.268E-07 0.109E-06
|
|
-.136E+01 0.435E-01 0.592E+00 0.158E+01 -.564E-01 -.900E+00 0.266E+00 -.567E-02 0.295E+00 -.991E-06 0.338E-08 0.266E-06
|
|
-.136E+01 -.437E-01 0.592E+00 0.158E+01 0.566E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.980E-06 0.111E-08 -.294E-06
|
|
0.145E+01 -.517E-01 0.104E+01 -.166E+01 0.660E-01 -.990E+00 -.289E+00 0.727E-02 -.615E-01 0.105E-05 0.206E-07 -.126E-06
|
|
0.145E+01 0.525E-01 0.104E+01 -.166E+01 -.668E-01 -.990E+00 -.289E+00 -.736E-02 -.615E-01 0.105E-05 -.261E-07 0.102E-06
|
|
-.136E+01 0.438E-01 0.592E+00 0.158E+01 -.568E-01 -.899E+00 0.266E+00 -.561E-02 0.295E+00 -.999E-06 -.606E-08 0.281E-06
|
|
-.136E+01 -.434E-01 0.592E+00 0.158E+01 0.564E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.988E-06 -.872E-08 -.310E-06
|
|
0.145E+01 -.527E-01 0.104E+01 -.166E+01 0.670E-01 -.990E+00 -.289E+00 0.738E-02 -.616E-01 0.106E-05 0.274E-07 -.137E-06
|
|
0.145E+01 0.526E-01 0.104E+01 -.166E+01 -.669E-01 -.990E+00 -.289E+00 -.735E-02 -.615E-01 0.107E-05 -.587E-07 0.110E-06
|
|
-.136E+01 0.432E-01 0.593E+00 0.158E+01 -.561E-01 -.900E+00 0.266E+00 -.566E-02 0.295E+00 -.101E-05 -.166E-07 0.275E-06
|
|
-.136E+01 -.435E-01 0.592E+00 0.158E+01 0.564E-01 -.899E+00 0.266E+00 0.567E-02 0.295E+00 -.101E-05 -.219E-07 -.301E-06
|
|
0.145E+01 -.527E-01 0.104E+01 -.166E+01 0.670E-01 -.990E+00 -.289E+00 0.736E-02 -.616E-01 0.105E-05 0.378E-07 -.126E-06
|
|
0.145E+01 0.526E-01 0.104E+01 -.166E+01 -.669E-01 -.990E+00 -.289E+00 -.735E-02 -.616E-01 0.105E-05 -.382E-07 0.997E-07
|
|
-.136E+01 0.435E-01 0.592E+00 0.158E+01 -.564E-01 -.900E+00 0.266E+00 -.567E-02 0.295E+00 -.999E-06 0.178E-07 0.283E-06
|
|
-.136E+01 -.437E-01 0.592E+00 0.158E+01 0.566E-01 -.900E+00 0.266E+00 0.566E-02 0.295E+00 -.991E-06 0.145E-07 -.312E-06
|
|
0.145E+01 -.527E-01 0.104E+01 -.166E+01 0.670E-01 -.990E+00 -.289E+00 0.739E-02 -.615E-01 0.106E-05 0.356E-07 -.136E-06
|
|
0.145E+01 0.524E-01 0.104E+01 -.166E+01 -.667E-01 -.990E+00 -.289E+00 -.736E-02 -.616E-01 0.106E-05 -.245E-07 0.108E-06
|
|
-.136E+01 0.434E-01 0.592E+00 0.158E+01 -.563E-01 -.900E+00 0.266E+00 -.568E-02 0.295E+00 -.102E-05 0.381E-08 0.270E-06
|
|
-.136E+01 -.436E-01 0.592E+00 0.158E+01 0.565E-01 -.900E+00 0.266E+00 0.567E-02 0.295E+00 -.101E-05 0.358E-08 -.297E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
-.200E+01 0.771E-04 -.136E+02 0.102E-12 -.159E-12 -.400E-13 0.200E+01 -.770E-04 0.137E+02 0.108E-05 -.116E-06 -.809E-06
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.55144 0.89144 2.52649 -0.434075 0.018276 0.013598
|
|
1.55144 4.45721 7.58139 -0.434082 -0.018406 0.013606
|
|
12.34447 0.00000 10.10826 0.452883 0.020338 0.014489
|
|
12.34447 0.00000 5.05336 0.452878 -0.020328 0.014457
|
|
0.00741 3.56576 2.52649 -0.434165 0.018424 0.013615
|
|
0.00741 1.78289 7.58139 -0.434166 -0.018403 0.013606
|
|
1.53629 2.67433 10.10826 0.452854 0.020345 0.014468
|
|
1.53629 2.67433 5.05336 0.452854 -0.020293 0.014498
|
|
1.55144 6.24009 2.52649 -0.434082 0.018407 0.013607
|
|
1.55144 9.80586 7.58139 -0.434082 -0.018406 0.013607
|
|
12.34447 5.34865 10.10826 0.452883 0.020341 0.014476
|
|
12.34447 5.34865 5.05336 0.452883 -0.020340 0.014476
|
|
0.00741 8.91441 2.52649 -0.434166 0.018423 0.013605
|
|
0.00741 7.13154 7.58139 -0.434166 -0.018406 0.013607
|
|
1.53629 8.02298 10.10826 0.452854 0.020345 0.014480
|
|
1.53629 8.02298 5.05336 0.452855 -0.020341 0.014481
|
|
4.63949 0.89144 2.52649 -0.434082 0.018274 0.013595
|
|
4.63949 4.45721 7.58139 -0.434089 -0.018404 0.013603
|
|
3.08032 0.00000 10.10826 0.452834 0.020335 0.014486
|
|
3.08032 0.00000 5.05336 0.452829 -0.020326 0.014455
|
|
3.09546 3.56576 2.52649 -0.434083 0.018421 0.013613
|
|
3.09546 1.78289 7.58139 -0.434083 -0.018399 0.013605
|
|
4.62434 2.67433 10.10826 0.452837 0.020337 0.014464
|
|
4.62434 2.67433 5.05336 0.452837 -0.020285 0.014494
|
|
4.63949 6.24009 2.52649 -0.434089 0.018405 0.013604
|
|
4.63949 9.80586 7.58139 -0.434089 -0.018404 0.013604
|
|
3.08032 5.34865 10.10826 0.452834 0.020338 0.014474
|
|
3.08032 5.34865 5.05336 0.452834 -0.020338 0.014473
|
|
3.09546 8.91441 2.52649 -0.434083 0.018420 0.013603
|
|
3.09546 7.13154 7.58139 -0.434083 -0.018403 0.013605
|
|
4.62434 8.02298 10.10826 0.452837 0.020337 0.014476
|
|
4.62434 8.02298 5.05336 0.452838 -0.020333 0.014477
|
|
7.72754 0.89144 2.52649 -0.434082 0.018275 0.013594
|
|
7.72754 4.45721 7.58139 -0.434089 -0.018405 0.013602
|
|
6.16837 0.00000 10.10826 0.452837 0.020335 0.014487
|
|
6.16837 0.00000 5.05336 0.452832 -0.020326 0.014456
|
|
6.18351 3.56576 2.52649 -0.434089 0.018420 0.013612
|
|
6.18351 1.78289 7.58139 -0.434089 -0.018398 0.013603
|
|
7.71239 2.67433 10.10826 0.452837 0.020337 0.014466
|
|
7.71239 2.67433 5.05336 0.452837 -0.020285 0.014496
|
|
7.72754 6.24009 2.52649 -0.434089 0.018406 0.013603
|
|
7.72754 9.80586 7.58139 -0.434089 -0.018405 0.013604
|
|
6.16837 5.34865 10.10826 0.452837 0.020338 0.014475
|
|
6.16837 5.34865 5.05336 0.452837 -0.020338 0.014474
|
|
6.18351 8.91441 2.52649 -0.434089 0.018419 0.013602
|
|
6.18351 7.13154 7.58139 -0.434089 -0.018402 0.013604
|
|
7.71239 8.02298 10.10826 0.452837 0.020338 0.014478
|
|
7.71239 8.02298 5.05336 0.452838 -0.020333 0.014479
|
|
10.81559 0.89144 2.52649 -0.434074 0.018272 0.013591
|
|
10.81559 4.45721 7.58139 -0.434080 -0.018402 0.013598
|
|
9.25642 0.00000 10.10826 0.452834 0.020335 0.014488
|
|
9.25642 0.00000 5.05336 0.452829 -0.020326 0.014457
|
|
9.27156 3.56576 2.52649 -0.434083 0.018419 0.013610
|
|
9.27156 1.78289 7.58139 -0.434083 -0.018398 0.013602
|
|
10.80044 2.67433 10.10826 0.452851 0.020332 0.014464
|
|
10.80044 2.67433 5.05336 0.452850 -0.020280 0.014494
|
|
10.81559 6.24009 2.52649 -0.434080 0.018402 0.013599
|
|
10.81559 9.80586 7.58139 -0.434080 -0.018402 0.013600
|
|
9.25642 5.34865 10.10826 0.452834 0.020338 0.014476
|
|
9.25642 5.34865 5.05336 0.452834 -0.020338 0.014475
|
|
9.27156 8.91441 2.52649 -0.434083 0.018418 0.013601
|
|
9.27156 7.13154 7.58139 -0.434083 -0.018401 0.013602
|
|
10.80044 8.02298 10.10826 0.452851 0.020332 0.014476
|
|
10.80044 8.02298 5.05336 0.452851 -0.020328 0.014477
|
|
1.56402 0.89144 4.42750 -0.500877 0.021567 -0.015857
|
|
1.56402 4.45721 9.48240 -0.500883 -0.021672 -0.015854
|
|
12.33294 0.00000 1.89353 0.482099 -0.018563 -0.012199
|
|
12.33294 0.00000 6.94843 0.482105 0.018610 -0.012223
|
|
0.02000 3.56576 4.42750 -0.500913 0.021684 -0.015861
|
|
0.02000 1.78289 9.48240 -0.500913 -0.021672 -0.015858
|
|
1.52477 2.67433 1.89353 0.482154 -0.018571 -0.012250
|
|
1.52477 2.67433 6.94843 0.482155 0.018624 -0.012228
|
|
1.56402 6.24009 4.42750 -0.500883 0.021674 -0.015856
|
|
1.56402 9.80586 9.48240 -0.500883 -0.021671 -0.015861
|
|
12.33294 5.34865 1.89353 0.482106 -0.018613 -0.012221
|
|
12.33294 5.34865 6.94843 0.482106 0.018608 -0.012220
|
|
0.02000 8.91441 4.42750 -0.500913 0.021697 -0.015857
|
|
0.02000 7.13154 9.48240 -0.500913 -0.021675 -0.015860
|
|
1.52477 8.02298 1.89353 0.482155 -0.018624 -0.012231
|
|
1.52477 8.02298 6.94843 0.482155 0.018621 -0.012231
|
|
4.65207 0.89144 4.42750 -0.500866 0.021568 -0.015859
|
|
4.65207 4.45721 9.48240 -0.500873 -0.021672 -0.015855
|
|
3.06879 0.00000 1.89353 0.482119 -0.018563 -0.012200
|
|
3.06879 0.00000 6.94843 0.482125 0.018610 -0.012224
|
|
3.10805 3.56576 4.42750 -0.500870 0.021680 -0.015858
|
|
3.10805 1.78289 9.48240 -0.500871 -0.021668 -0.015855
|
|
4.61282 2.67433 1.89353 0.482123 -0.018559 -0.012241
|
|
4.61282 2.67433 6.94843 0.482124 0.018612 -0.012218
|
|
4.65207 6.24009 4.42750 -0.500873 0.021674 -0.015858
|
|
4.65207 9.80586 9.48240 -0.500873 -0.021671 -0.015863
|
|
3.06879 5.34865 1.89353 0.482126 -0.018613 -0.012222
|
|
3.06879 5.34865 6.94843 0.482126 0.018608 -0.012221
|
|
3.10805 8.91441 4.42750 -0.500871 0.021694 -0.015854
|
|
3.10805 7.13154 9.48240 -0.500871 -0.021672 -0.015857
|
|
4.61282 8.02298 1.89353 0.482124 -0.018612 -0.012222
|
|
4.61282 8.02298 6.94843 0.482124 0.018609 -0.012222
|
|
7.74012 0.89144 4.42750 -0.500866 0.021568 -0.015859
|
|
7.74012 4.45721 9.48240 -0.500873 -0.021672 -0.015855
|
|
6.15684 0.00000 1.89353 0.482118 -0.018564 -0.012200
|
|
6.15684 0.00000 6.94843 0.482125 0.018611 -0.012224
|
|
6.19610 3.56576 4.42750 -0.500872 0.021681 -0.015859
|
|
6.19610 1.78289 9.48240 -0.500872 -0.021669 -0.015856
|
|
7.70087 2.67433 1.89353 0.482123 -0.018559 -0.012241
|
|
7.70087 2.67433 6.94843 0.482124 0.018612 -0.012218
|
|
7.74012 6.24009 4.42750 -0.500873 0.021674 -0.015858
|
|
7.74012 9.80586 9.48240 -0.500873 -0.021671 -0.015863
|
|
6.15684 5.34865 1.89353 0.482125 -0.018614 -0.012222
|
|
6.15684 5.34865 6.94843 0.482125 0.018609 -0.012221
|
|
6.19610 8.91441 4.42750 -0.500873 0.021694 -0.015855
|
|
6.19610 7.13154 9.48240 -0.500872 -0.021672 -0.015858
|
|
7.70087 8.02298 1.89353 0.482124 -0.018612 -0.012222
|
|
7.70087 8.02298 6.94843 0.482124 0.018609 -0.012222
|
|
10.82817 0.89144 4.42750 -0.500880 0.021570 -0.015862
|
|
10.82817 4.45721 9.48240 -0.500886 -0.021674 -0.015858
|
|
9.24489 0.00000 1.89353 0.482119 -0.018565 -0.012200
|
|
9.24489 0.00000 6.94843 0.482125 0.018612 -0.012224
|
|
9.28415 3.56576 4.42750 -0.500870 0.021682 -0.015860
|
|
9.28415 1.78289 9.48240 -0.500871 -0.021670 -0.015857
|
|
10.78892 2.67433 1.89353 0.482148 -0.018552 -0.012235
|
|
10.78892 2.67433 6.94843 0.482149 0.018604 -0.012212
|
|
10.82817 6.24009 4.42750 -0.500886 0.021676 -0.015861
|
|
10.82817 9.80586 9.48240 -0.500886 -0.021674 -0.015866
|
|
9.24489 5.34865 1.89353 0.482126 -0.018615 -0.012222
|
|
9.24489 5.34865 6.94843 0.482126 0.018610 -0.012221
|
|
9.28415 8.91441 4.42750 -0.500871 0.021695 -0.015856
|
|
9.28415 7.13154 9.48240 -0.500871 -0.021673 -0.015860
|
|
10.78892 8.02298 1.89353 0.482149 -0.018605 -0.012215
|
|
10.78892 8.02298 6.94843 0.482149 0.018602 -0.012216
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.001436 0.000000 0.005781
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84235532 eV
|
|
|
|
energy without entropy= -963.84235532 energy(sigma->0) = -963.84235532
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1826: real time 0.1829
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
2.07120 0.00002 0.86666
|
|
0.00002 1.19197 -0.00001
|
|
0.86666 -0.00001 0.80911
|
|
FORCES: max atom, RMS 0.501634 0.468828
|
|
FORCE total and by dimension 5.304178 0.500913
|
|
Stress total and by dimension 2.804911 2.071198
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 569.8012: real time 570.6828
|
|
LRDIAG: cpu time 4.4385: real time 4.4424
|
|
LRDIIS: cpu time 21.2129: real time 21.2558
|
|
--------------------------------------------
|
|
LOOP: cpu time 595.4528: real time 596.3811
|
|
|
|
free energy TOTEN = -2665.26968998 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 552.8747: real time 553.4990
|
|
LRDIAG: cpu time 4.1750: real time 4.1764
|
|
LRDIIS: cpu time 13.9071: real time 13.9266
|
|
--------------------------------------------
|
|
LOOP: cpu time 570.9569: real time 571.6020
|
|
|
|
free energy TOTEN = -1860.95835789 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 593.8214: real time 594.4793
|
|
LRDIAG: cpu time 3.3677: real time 3.3677
|
|
LRDIIS: cpu time 14.8253: real time 14.8492
|
|
--------------------------------------------
|
|
LOOP: cpu time 612.0144: real time 612.6961
|
|
|
|
free energy TOTEN = -1865.06054035 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3302: real time 3.3315
|
|
LRDIIS: cpu time 15.3362: real time 15.3574
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.6665: real time 18.6889
|
|
|
|
free energy TOTEN = -1865.26833247 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1195: real time 4.1306
|
|
LRDIIS: cpu time 15.6564: real time 15.6818
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.7759: real time 19.8123
|
|
|
|
free energy TOTEN = -1865.27748951 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.6525: real time 3.6544
|
|
LRDIIS: cpu time 17.1020: real time 17.1444
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.7545: real time 20.7989
|
|
|
|
free energy TOTEN = -1865.27839708 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.5108: real time 3.5132
|
|
LRDIIS: cpu time 18.7825: real time 18.8270
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.2932: real time 22.3402
|
|
|
|
free energy TOTEN = -1865.27858068 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.6434: real time 3.6461
|
|
LRDIIS: cpu time 18.8896: real time 18.9286
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.5330: real time 22.5748
|
|
|
|
free energy TOTEN = -1865.27873172 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.6476: real time 3.6520
|
|
LRDIIS: cpu time 19.6652: real time 19.7292
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.3127: real time 23.3811
|
|
|
|
free energy TOTEN = -1865.28003953 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 594.5612: real time 595.4694
|
|
LRDIAG: cpu time 5.7415: real time 5.7443
|
|
LRDIIS: cpu time 23.6230: real time 23.6789
|
|
--------------------------------------------
|
|
LOOP: cpu time 623.9259: real time 624.8927
|
|
|
|
free energy TOTEN = -2803.17897189 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 587.6305: real time 588.6836
|
|
LRDIAG: cpu time 4.7515: real time 4.7569
|
|
LRDIIS: cpu time 14.2786: real time 14.3046
|
|
--------------------------------------------
|
|
LOOP: cpu time 606.6606: real time 607.7450
|
|
|
|
free energy TOTEN = -1863.00789011 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 591.0867: real time 591.9650
|
|
LRDIAG: cpu time 4.0537: real time 4.0549
|
|
LRDIIS: cpu time 15.7301: real time 15.7613
|
|
--------------------------------------------
|
|
LOOP: cpu time 610.8705: real time 611.7813
|
|
|
|
free energy TOTEN = -1867.11850722 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 2.7936: real time 2.7951
|
|
LRDIIS: cpu time 15.6519: real time 15.6795
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.4455: real time 18.4747
|
|
|
|
free energy TOTEN = -1867.11886119 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.9392: real time 3.9407
|
|
LRDIIS: cpu time 16.4753: real time 16.5015
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.4144: real time 20.4422
|
|
|
|
free energy TOTEN = -1867.15107794 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.6552: real time 3.6568
|
|
LRDIIS: cpu time 17.0959: real time 17.1270
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.7510: real time 20.7838
|
|
|
|
free energy TOTEN = -1867.24534524 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.6434: real time 3.6455
|
|
LRDIIS: cpu time 18.5431: real time 18.5709
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.1865: real time 22.2164
|
|
|
|
free energy TOTEN = -1867.19927131 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.5335: real time 3.5344
|
|
LRDIIS: cpu time 19.0002: real time 19.0279
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.5337: real time 22.5623
|
|
|
|
free energy TOTEN = -1867.15560882 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.5892: real time 3.5901
|
|
LRDIIS: cpu time 20.5071: real time 20.5369
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.0963: real time 24.1270
|
|
|
|
free energy TOTEN = -1867.14541303 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 599.9740: real time 600.9266
|
|
LRDIAG: cpu time 5.3103: real time 5.3145
|
|
LRDIIS: cpu time 23.2602: real time 23.3115
|
|
--------------------------------------------
|
|
LOOP: cpu time 628.5445: real time 629.5527
|
|
|
|
free energy TOTEN = -2805.81160035 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 818.8896: real time 822.2000
|
|
LRDIAG: cpu time 5.3331: real time 5.3522
|
|
LRDIIS: cpu time 16.9303: real time 16.9921
|
|
--------------------------------------------
|
|
LOOP: cpu time 841.1531: real time 844.5444
|
|
|
|
free energy TOTEN = -1852.11859326 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 590.3667: real time 591.4281
|
|
LRDIAG: cpu time 3.8371: real time 3.8417
|
|
LRDIIS: cpu time 15.6099: real time 15.6460
|
|
--------------------------------------------
|
|
LOOP: cpu time 609.8137: real time 610.9157
|
|
|
|
free energy TOTEN = -1856.04395244 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.8386: real time 3.8446
|
|
LRDIIS: cpu time 15.6923: real time 15.7310
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.5310: real time 19.5756
|
|
|
|
free energy TOTEN = -1856.11777858 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1097: real time 4.1135
|
|
LRDIIS: cpu time 17.0447: real time 17.0823
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.1545: real time 21.1958
|
|
|
|
free energy TOTEN = -1856.12720879 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.8624: real time 3.8660
|
|
LRDIIS: cpu time 17.6197: real time 17.6634
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.4820: real time 21.5293
|
|
|
|
free energy TOTEN = -1856.09730620 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.2615: real time 3.2642
|
|
LRDIIS: cpu time 19.2756: real time 19.3291
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.5371: real time 22.5933
|
|
|
|
free energy TOTEN = -1856.15016558 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1190: real time 4.1238
|
|
LRDIIS: cpu time 19.7378: real time 19.7940
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.8568: real time 23.9179
|
|
|
|
free energy TOTEN = -1856.11045466 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.8124: real time 3.8177
|
|
LRDIIS: cpu time 20.4408: real time 20.4944
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.2532: real time 24.3121
|
|
|
|
free energy TOTEN = -1856.14575635 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 4.7320: real time 4.7450
|
|
HAMIL1: cpu time 7.3501: real time 7.3673
|
|
LRDIAG: cpu time 3.7844: real time 3.7889
|
|
LRDIIS: cpu time 16.1480: real time 16.1988
|
|
LRDIAG: cpu time 5.8129: real time 5.8248
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.8278: real time 37.9251
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.50409524
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50409524 eV
|
|
|
|
energy without entropy = -22.50409524
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4456: real time 4.4564
|
|
HAMIL1: cpu time 7.7278: real time 7.7473
|
|
LRDIAG: cpu time 4.3897: real time 4.3978
|
|
LRDIIS: cpu time 15.4212: real time 15.4638
|
|
LRDIAG: cpu time 5.4867: real time 5.4963
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.4712: real time 37.5618
|
|
|
|
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 = -23.10257371
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10257371 eV
|
|
|
|
energy without entropy = -23.10257371
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7430: real time 4.7513
|
|
HAMIL1: cpu time 7.4101: real time 7.4287
|
|
LRDIAG: cpu time 4.4120: real time 4.4206
|
|
LRDIIS: cpu time 15.8522: real time 15.8962
|
|
LRDIAG: cpu time 4.0413: real time 4.0465
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.4589: real time 36.5435
|
|
|
|
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 = -23.11186295
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11186295 eV
|
|
|
|
energy without entropy = -23.11186295
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0483: real time 5.0592
|
|
HAMIL1: cpu time 7.7177: real time 7.7397
|
|
LRDIAG: cpu time 4.1788: real time 4.1870
|
|
LRDIIS: cpu time 15.7794: real time 15.8234
|
|
LRDIAG: cpu time 3.4026: real time 3.4084
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.1271: real time 36.2178
|
|
|
|
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 = -23.11227507
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11227507 eV
|
|
|
|
energy without entropy = -23.11227507
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8958: real time 4.9061
|
|
HAMIL1: cpu time 7.7585: real time 7.7778
|
|
LRDIAG: cpu time 4.3700: real time 4.3790
|
|
LRDIIS: cpu time 16.4326: real time 16.4835
|
|
LRDIAG: cpu time 4.0282: real time 4.0352
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.4853: real time 37.5819
|
|
|
|
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 = -23.11230289
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11230289 eV
|
|
|
|
energy without entropy = -23.11230289
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1037: real time 5.1161
|
|
HAMIL1: cpu time 6.4787: real time 6.4971
|
|
LRDIAG: cpu time 4.1232: real time 4.1326
|
|
LRDIIS: cpu time 16.6892: real time 16.7413
|
|
LRDIAG: cpu time 4.0446: real time 4.0521
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.4397: real time 36.5395
|
|
|
|
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 = -23.11230484
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11230484 eV
|
|
|
|
energy without entropy = -23.11230484
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0391: real time 5.0512
|
|
HAMIL1: cpu time 7.4172: real time 7.4403
|
|
LRDIAG: cpu time 4.3642: real time 4.3698
|
|
LRDIIS: cpu time 17.9062: real time 17.9580
|
|
LRDIAG: cpu time 2.9878: real time 2.9974
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.7147: real time 37.8168
|
|
|
|
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 = -23.11230539
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11230539 eV
|
|
|
|
energy without entropy = -23.11230539
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 6.1072: real time 6.1310
|
|
HAMIL1: cpu time 8.6816: real time 8.7200
|
|
LRDIAG: cpu time 3.8782: real time 3.8918
|
|
LRDIIS: cpu time 21.4581: real time 21.5517
|
|
LRDIAG: cpu time 4.0368: real time 4.0440
|
|
--------------------------------------------
|
|
LOOP: cpu time 44.1622: real time 44.3388
|
|
|
|
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 = -23.11230647
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11230647 eV
|
|
|
|
energy without entropy = -23.11230647
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0338: real time 5.0425
|
|
HAMIL1: cpu time 7.7350: real time 7.7531
|
|
LRDIAG: cpu time 4.2245: real time 4.2328
|
|
LRDIIS: cpu time 17.8328: real time 17.8854
|
|
LRDIAG: cpu time 3.4380: real time 3.4432
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.2643: real time 38.3572
|
|
|
|
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 = -23.11230673
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11230673 eV
|
|
|
|
energy without entropy = -23.11230673
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.223 -0.000 -0.009
|
|
dielectric tensor component 1 : 7.261 -0.000 -0.001
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6070: real time 4.6156
|
|
HAMIL1: cpu time 7.1078: real time 7.1270
|
|
LRDIAG: cpu time 3.5751: real time 3.5820
|
|
LRDIIS: cpu time 16.1628: real time 16.2160
|
|
LRDIAG: cpu time 5.4883: real time 5.5009
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.9414: real time 37.0417
|
|
|
|
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 = -22.47547098
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47547098 eV
|
|
|
|
energy without entropy = -22.47547098
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7837: real time 4.7936
|
|
HAMIL1: cpu time 7.3668: real time 7.3848
|
|
LRDIAG: cpu time 4.2532: real time 4.2628
|
|
LRDIIS: cpu time 15.6756: real time 15.7258
|
|
LRDIAG: cpu time 5.8057: real time 5.8183
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.8853: real time 37.9855
|
|
|
|
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 = -23.06214104
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06214104 eV
|
|
|
|
energy without entropy = -23.06214104
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4311: real time 4.4390
|
|
HAMIL1: cpu time 7.7598: real time 7.7788
|
|
LRDIAG: cpu time 4.4443: real time 4.4534
|
|
LRDIIS: cpu time 15.7052: real time 15.7541
|
|
LRDIAG: cpu time 3.0526: real time 3.0569
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.3932: real time 35.4825
|
|
|
|
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 = -23.07124168
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07124168 eV
|
|
|
|
energy without entropy = -23.07124168
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7370: real time 4.7458
|
|
HAMIL1: cpu time 7.5300: real time 7.5493
|
|
LRDIAG: cpu time 4.4388: real time 4.4470
|
|
LRDIIS: cpu time 16.1092: real time 16.1568
|
|
LRDIAG: cpu time 4.0662: real time 4.0731
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.8816: real time 36.9723
|
|
|
|
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 = -23.07164613
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07164613 eV
|
|
|
|
energy without entropy = -23.07164613
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0959: real time 5.1057
|
|
HAMIL1: cpu time 7.6722: real time 7.6922
|
|
LRDIAG: cpu time 4.1583: real time 4.1668
|
|
LRDIIS: cpu time 16.0083: real time 16.0551
|
|
LRDIAG: cpu time 3.8314: real time 3.8386
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.7663: real time 36.8585
|
|
|
|
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 = -23.07167501
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07167501 eV
|
|
|
|
energy without entropy = -23.07167501
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0649: real time 5.0757
|
|
HAMIL1: cpu time 7.7756: real time 7.7937
|
|
LRDIAG: cpu time 4.4273: real time 4.4361
|
|
LRDIIS: cpu time 15.7317: real time 15.7793
|
|
LRDIAG: cpu time 4.0279: real time 4.0346
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.0276: real time 37.1195
|
|
|
|
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 = -23.07167704
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07167704 eV
|
|
|
|
energy without entropy = -23.07167704
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9439: real time 4.9542
|
|
HAMIL1: cpu time 7.3517: real time 7.3679
|
|
LRDIAG: cpu time 3.8556: real time 3.8635
|
|
LRDIIS: cpu time 17.4139: real time 17.4657
|
|
LRDIAG: cpu time 4.0049: real time 4.0109
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.5703: real time 37.6625
|
|
|
|
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 = -23.07167757
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07167757 eV
|
|
|
|
energy without entropy = -23.07167757
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1461: real time 5.1602
|
|
HAMIL1: cpu time 7.5909: real time 7.6110
|
|
LRDIAG: cpu time 4.3957: real time 4.4050
|
|
LRDIIS: cpu time 18.0588: real time 18.1201
|
|
LRDIAG: cpu time 4.2752: real time 4.2813
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.4670: real time 39.5779
|
|
|
|
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 = -23.07167806
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07167806 eV
|
|
|
|
energy without entropy = -23.07167806
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.5972: real time 5.6063
|
|
HAMIL1: cpu time 7.1065: real time 7.1214
|
|
LRDIAG: cpu time 4.1016: real time 4.1077
|
|
LRDIIS: cpu time 17.8764: real time 17.9192
|
|
LRDIAG: cpu time 4.3215: real time 4.3264
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.0034: real time 39.0811
|
|
|
|
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 = -23.07167852
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07167852 eV
|
|
|
|
energy without entropy = -23.07167852
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 46.142 -0.000
|
|
dielectric tensor component 2 : -0.000 7.250 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5587: real time 4.5668
|
|
HAMIL1: cpu time 7.1106: real time 7.1264
|
|
LRDIAG: cpu time 4.0258: real time 4.0307
|
|
LRDIIS: cpu time 16.5737: real time 16.6089
|
|
LRDIAG: cpu time 5.1886: real time 5.1955
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.4577: real time 37.5286
|
|
|
|
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 = -23.41605385
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41605385 eV
|
|
|
|
energy without entropy = -23.41605385
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4807: real time 4.4898
|
|
HAMIL1: cpu time 7.0836: real time 7.0982
|
|
LRDIAG: cpu time 4.0457: real time 4.0495
|
|
LRDIIS: cpu time 15.2379: real time 15.2709
|
|
LRDIAG: cpu time 5.6606: real time 5.6674
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5088: real time 36.5759
|
|
|
|
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 = -24.13705061
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13705061 eV
|
|
|
|
energy without entropy = -24.13705061
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3895: real time 5.4007
|
|
HAMIL1: cpu time 7.8615: real time 7.8806
|
|
LRDIAG: cpu time 4.0564: real time 4.0627
|
|
LRDIIS: cpu time 15.1550: real time 15.1916
|
|
LRDIAG: cpu time 4.0656: real time 4.0704
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5282: real time 36.6062
|
|
|
|
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 = -24.14795660
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14795660 eV
|
|
|
|
energy without entropy = -24.14795660
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7178: real time 4.7227
|
|
HAMIL1: cpu time 7.5451: real time 7.5561
|
|
LRDIAG: cpu time 3.9526: real time 3.9582
|
|
LRDIIS: cpu time 15.1643: real time 15.2019
|
|
LRDIAG: cpu time 3.4704: real time 3.4748
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.8504: real time 34.9139
|
|
|
|
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 = -24.14837003
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14837003 eV
|
|
|
|
energy without entropy = -24.14837003
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6955: real time 4.7022
|
|
HAMIL1: cpu time 7.5432: real time 7.5576
|
|
LRDIAG: cpu time 3.9836: real time 3.9876
|
|
LRDIIS: cpu time 15.6531: real time 15.6877
|
|
LRDIAG: cpu time 3.6084: real time 3.6126
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.4839: real time 35.5478
|
|
|
|
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 = -24.14840119
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14840119 eV
|
|
|
|
energy without entropy = -24.14840119
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3901: real time 4.3985
|
|
HAMIL1: cpu time 8.0504: real time 8.0676
|
|
LRDIAG: cpu time 4.9215: real time 4.9287
|
|
LRDIIS: cpu time 16.0495: real time 16.0863
|
|
LRDIAG: cpu time 3.7003: real time 3.7027
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.1120: real time 37.1839
|
|
|
|
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 = -24.14840278
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14840278 eV
|
|
|
|
energy without entropy = -24.14840278
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6430: real time 4.6488
|
|
HAMIL1: cpu time 7.1841: real time 7.1952
|
|
LRDIAG: cpu time 3.1698: real time 3.1714
|
|
LRDIIS: cpu time 17.3510: real time 17.3878
|
|
LRDIAG: cpu time 3.6431: real time 3.6448
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.9911: real time 36.0480
|
|
|
|
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 = -24.14840328
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14840328 eV
|
|
|
|
energy without entropy = -24.14840328
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4431: real time 4.4542
|
|
HAMIL1: cpu time 6.5449: real time 6.5565
|
|
LRDIAG: cpu time 4.4630: real time 4.4691
|
|
LRDIIS: cpu time 16.2695: real time 16.3056
|
|
LRDIAG: cpu time 3.3566: real time 3.3607
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.0774: real time 35.1464
|
|
|
|
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 = -24.14840434
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14840434 eV
|
|
|
|
energy without entropy = -24.14840434
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.009 -0.000 48.295
|
|
dielectric tensor component 3 : -0.001 -0.000 7.542
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.261291 -0.000043 -0.001166
|
|
-0.000044 7.250273 -0.000030
|
|
-0.001169 -0.000009 7.541904
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0727: real time 5.0837
|
|
HAMIL1: cpu time 6.6280: real time 6.6425
|
|
LRDIAG: cpu time 3.9498: real time 3.9543
|
|
LRDIIS: cpu time 16.7819: real time 16.8116
|
|
LRDIAG: cpu time 5.8649: real time 5.8716
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.2977: real time 38.3641
|
|
|
|
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 = -22.50409524
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50409524 eV
|
|
|
|
energy without entropy = -22.50409524
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8337: real time 4.8424
|
|
HAMIL1: cpu time 7.8159: real time 7.8291
|
|
LRDIAG: cpu time 3.6605: real time 3.6655
|
|
LRDIIS: cpu time 14.4028: real time 14.4277
|
|
LRDIAG: cpu time 4.7900: real time 4.7943
|
|
MIXING: cpu time 0.0537: real time 0.0537
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.5325: real time 39.5922
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69680E+00 rms(broyden)= 0.69669E+00
|
|
rms(prec ) = 0.82158E+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 = -23.10257371
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10257371 eV
|
|
|
|
energy without entropy = -23.10257371
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9623: real time 4.9708
|
|
HAMIL1: cpu time 6.5668: real time 6.5799
|
|
LRDIAG: cpu time 3.4720: real time 3.4752
|
|
LRDIIS: cpu time 14.4147: real time 14.4492
|
|
LRDIAG: cpu time 3.3024: real time 3.3059
|
|
MIXING: cpu time 0.0909: real time 0.0910
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6103: real time 36.6781
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41131E+00 rms(broyden)= 0.41130E+00
|
|
rms(prec ) = 0.47855E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3521
|
|
2.3521
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.44004530
|
|
-V(xc)+E(xc) XCENC = 0.25298433
|
|
PAW double counting = 1.97418791 -1.97203304
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.26396258
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.44886867 eV
|
|
|
|
energy without entropy = -22.44886867
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4748: real time 4.4831
|
|
HAMIL1: cpu time 7.0660: real time 7.0806
|
|
LRDIAG: cpu time 3.5433: real time 3.5489
|
|
LRDIIS: cpu time 14.8414: real time 14.8676
|
|
LRDIAG: cpu time 3.5534: real time 3.5546
|
|
MIXING: cpu time 0.0962: real time 0.0962
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.0119: real time 37.0707
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64788E-01 rms(broyden)= 0.64785E-01
|
|
rms(prec ) = 0.73572E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1701
|
|
1.9496 2.3906
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32535343
|
|
-V(xc)+E(xc) XCENC = 1.41370643
|
|
PAW double counting = 10.56113443 -10.54787042
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.45885905
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35724204 eV
|
|
|
|
energy without entropy = -22.35724204
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.7976: real time 5.8042
|
|
HAMIL1: cpu time 7.9846: real time 7.9944
|
|
LRDIAG: cpu time 3.1890: real time 3.1919
|
|
LRDIIS: cpu time 15.0187: real time 15.0492
|
|
LRDIAG: cpu time 3.4340: real time 3.4375
|
|
MIXING: cpu time 0.0583: real time 0.0583
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.3602: real time 37.4152
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10089E-01 rms(broyden)= 0.10088E-01
|
|
rms(prec ) = 0.11222E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9862
|
|
1.3858 2.4528 2.1200
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40980865
|
|
-V(xc)+E(xc) XCENC = 1.54600503
|
|
PAW double counting = 10.58717765 -10.57178067
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54418932
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39259596 eV
|
|
|
|
energy without entropy = -22.39259596
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.7230: real time 5.7349
|
|
HAMIL1: cpu time 6.1264: real time 6.1356
|
|
LRDIAG: cpu time 3.6052: real time 3.6102
|
|
LRDIIS: cpu time 15.0050: real time 15.0406
|
|
LRDIAG: cpu time 3.2817: real time 3.2855
|
|
MIXING: cpu time 0.0641: real time 0.0644
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6478: real time 36.7185
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37482E-02 rms(broyden)= 0.37478E-02
|
|
rms(prec ) = 0.40508E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9307
|
|
1.0855 2.4759 2.4759 1.6855
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42173921
|
|
-V(xc)+E(xc) XCENC = 1.56398103
|
|
PAW double counting = 10.36824114 -10.35277967
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55681138
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39910809 eV
|
|
|
|
energy without entropy = -22.39910809
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1068: real time 4.1152
|
|
HAMIL1: cpu time 6.7642: real time 6.7799
|
|
LRDIAG: cpu time 3.9147: real time 3.9204
|
|
LRDIIS: cpu time 15.5337: real time 15.5670
|
|
LRDIAG: cpu time 3.6475: real time 3.6522
|
|
MIXING: cpu time 0.1100: real time 0.1101
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.1702: real time 38.2428
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12446E-02 rms(broyden)= 0.12444E-02
|
|
rms(prec ) = 0.14270E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8931
|
|
2.8150 2.4262 1.9654 0.9584 1.3007
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42460172
|
|
-V(xc)+E(xc) XCENC = 1.56841760
|
|
PAW double counting = 10.23274341 -10.21734800
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56060634
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40139504 eV
|
|
|
|
energy without entropy = -22.40139504
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3131: real time 5.3504
|
|
HAMIL1: cpu time 9.2940: real time 9.3169
|
|
LRDIAG: cpu time 4.7953: real time 4.8024
|
|
LRDIIS: cpu time 16.3652: real time 16.3957
|
|
LRDIAG: cpu time 3.3284: real time 3.3311
|
|
MIXING: cpu time 0.0508: real time 0.0509
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.0638: real time 42.1679
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13986E-03 rms(broyden)= 0.13978E-03
|
|
rms(prec ) = 0.16054E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7624
|
|
2.8607 2.4449 1.9485 1.2843 1.0181 1.0181
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42873062
|
|
-V(xc)+E(xc) XCENC = 1.57165445
|
|
PAW double counting = 10.18597031 -10.17060072
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56079161
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40249820 eV
|
|
|
|
energy without entropy = -22.40249820
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5494: real time 4.5576
|
|
HAMIL1: cpu time 7.8168: real time 7.8342
|
|
LRDIAG: cpu time 3.9551: real time 3.9594
|
|
LRDIIS: cpu time 16.2089: real time 16.2425
|
|
LRDIAG: cpu time 4.2620: real time 4.2669
|
|
MIXING: cpu time 0.0548: real time 0.0550
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.7961: real time 39.8678
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.81773E-04 rms(broyden)= 0.81766E-04
|
|
rms(prec ) = 0.87540E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7934
|
|
2.8420 2.4039 2.1606 1.8547 1.1889 1.1656 0.9380
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42855650
|
|
-V(xc)+E(xc) XCENC = 1.57166726
|
|
PAW double counting = 10.18318261 -10.16781222
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56104086
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40255972 eV
|
|
|
|
energy without entropy = -22.40255972
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2428: real time 4.2513
|
|
HAMIL1: cpu time 6.1354: real time 6.1482
|
|
LRDIAG: cpu time 4.1118: real time 4.1157
|
|
LRDIIS: cpu time 17.0105: real time 17.0422
|
|
LRDIAG: cpu time 3.1065: real time 3.1085
|
|
MIXING: cpu time 0.0488: real time 0.0489
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5122: real time 36.5729
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21693E-04 rms(broyden)= 0.21692E-04
|
|
rms(prec ) = 0.25263E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7772
|
|
2.9159 2.5606 2.3919 1.9844 1.2610 1.0719 1.0159 1.0159
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42865691
|
|
-V(xc)+E(xc) XCENC = 1.57171251
|
|
PAW double counting = 10.18661616 -10.17124198
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56099573
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40256595 eV
|
|
|
|
energy without entropy = -22.40256595
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3762: real time 4.3852
|
|
HAMIL1: cpu time 8.0047: real time 8.0170
|
|
LRDIAG: cpu time 4.6369: real time 4.6422
|
|
LRDIIS: cpu time 19.1833: real time 19.2208
|
|
LRDIAG: cpu time 3.8702: real time 3.8723
|
|
MIXING: cpu time 0.0511: real time 0.0513
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.4441: real time 43.5133
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.83786E-05 rms(broyden)= 0.83781E-05
|
|
rms(prec ) = 0.97841E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7772
|
|
2.8584 2.6841 2.4307 1.8966 1.8966 1.2505 1.1147 0.9360 0.9267
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42859490
|
|
-V(xc)+E(xc) XCENC = 1.57170393
|
|
PAW double counting = 10.18667146 -10.17129667
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56105944
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40257562 eV
|
|
|
|
energy without entropy = -22.40257562
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2540: real time 4.2621
|
|
HAMIL1: cpu time 6.8174: real time 6.8315
|
|
LRDIAG: cpu time 4.4386: real time 4.4435
|
|
LRDIIS: cpu time 18.6441: real time 18.6794
|
|
LRDIAG: cpu time 4.2562: real time 4.2585
|
|
MIXING: cpu time 0.0592: real time 0.0593
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.4844: real time 41.5515
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27061E-05 rms(broyden)= 0.27055E-05
|
|
rms(prec ) = 0.31813E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7308
|
|
2.9279 2.7192 2.4433 2.1388 1.9241 1.1724 1.1724 0.9734 0.9734 0.8634
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42860967
|
|
-V(xc)+E(xc) XCENC = 1.57170516
|
|
PAW double counting = 10.18691495 -10.17154031
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56104475
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40257462 eV
|
|
|
|
energy without entropy = -22.40257462
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3043: real time 4.3115
|
|
HAMIL1: cpu time 7.8978: real time 7.9080
|
|
LRDIAG: cpu time 4.3451: real time 4.3476
|
|
LRDIIS: cpu time 18.8936: real time 18.9183
|
|
LRDIAG: cpu time 3.2551: real time 3.2567
|
|
MIXING: cpu time 0.1126: real time 0.1128
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.2731: real time 42.3212
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10350E-05 rms(broyden)= 0.10346E-05
|
|
rms(prec ) = 0.12359E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6683
|
|
2.9401 2.6946 2.4253 2.1936 1.9305 1.2106 1.2106 0.9529 1.0258 1.0258
|
|
0.7418
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42860800
|
|
-V(xc)+E(xc) XCENC = 1.57170656
|
|
PAW double counting = 10.18700004 -10.17162530
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56104857
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40257528 eV
|
|
|
|
energy without entropy = -22.40257528
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6137: real time 4.6220
|
|
HAMIL1: cpu time 7.6658: real time 7.6768
|
|
LRDIAG: cpu time 3.5516: real time 3.5535
|
|
LRDIIS: cpu time 20.0217: real time 20.0621
|
|
LRDIAG: cpu time 3.3814: real time 3.3846
|
|
MIXING: cpu time 0.0717: real time 0.0720
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.3082: real time 42.3772
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43793E-06 rms(broyden)= 0.43775E-06
|
|
rms(prec ) = 0.46945E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6258
|
|
2.9387 2.7104 2.4339 2.2530 1.9393 1.3882 1.2743 1.0555 1.0555 0.9421
|
|
0.8399 0.6790
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42860835
|
|
-V(xc)+E(xc) XCENC = 1.57170651
|
|
PAW double counting = 10.18699153 -10.17161684
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56104827
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40257542 eV
|
|
|
|
energy without entropy = -22.40257542
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.405 -0.000 -0.006
|
|
dielectric tensor component 1 : 7.015 -0.000 -0.001
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0155: real time 0.0155
|
|
FORNL : cpu time 5.8452: real time 5.8476
|
|
STRESS: cpu time 14.2811: real time 14.2998
|
|
FORCOR: cpu time 0.0415: real time 0.0415
|
|
OFIELD: cpu time 0.0064: real time 0.0064
|
|
FORLOC: cpu time 0.0183: real time 0.0183
|
|
FORNL : cpu time 5.8195: real time 5.8222
|
|
STRESS: cpu time 13.6855: real time 13.7118
|
|
FORCOR: cpu time 0.0406: real time 0.0407
|
|
OFIELD: cpu time 0.0101: real time 0.0102
|
|
FORNLD: cpu time 872.9230: real time 874.5477
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.40240 0.00001 48.68136 ( 0.00418 0.00000 1.91177)
|
|
0.00001 0.19494 -0.00034 ( 0.00000 0.00596 -0.00000)
|
|
48.68131 -0.00031 0.16815 ( 1.91177 -0.00000 0.00374)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00483 0.00000 0.58386
|
|
0.00000 0.00234 -0.00000
|
|
0.58386 -0.00000 0.00202
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.55144 0.89144 2.52649 2.67437 -0.00277 -0.01221 ( 0.21286 4.00000)
|
|
1.55144 4.45721 7.58139 2.67431 0.00278 -0.01225 ( 0.21286 4.00000)
|
|
12.34447 0.00000 10.10826 2.68210 0.00340 0.00917 ( 0.21281 4.00000)
|
|
12.34447 0.00000 5.05336 2.68200 -0.00343 0.00918 ( 0.21281 4.00000)
|
|
0.00741 3.56576 2.52649 2.67440 -0.00279 -0.01222 ( 0.21286 4.00000)
|
|
0.00741 1.78289 7.58139 2.67439 0.00276 -0.01215 ( 0.21286 4.00000)
|
|
1.53629 2.67433 10.10826 2.68207 0.00347 0.00924 ( 0.21281 4.00000)
|
|
1.53629 2.67433 5.05336 2.68213 -0.00348 0.00920 ( 0.21281 4.00000)
|
|
1.55144 6.24009 2.52649 2.67429 -0.00268 -0.01219 ( 0.21286 4.00000)
|
|
1.55144 9.80586 7.58139 2.67441 0.00280 -0.01212 ( 0.21286 4.00000)
|
|
12.34447 5.34865 10.10826 2.68206 0.00345 0.00924 ( 0.21281 4.00000)
|
|
12.34447 5.34865 5.05336 2.68221 -0.00344 0.00925 ( 0.21281 4.00000)
|
|
0.00741 8.91441 2.52649 2.67432 -0.00275 -0.01221 ( 0.21286 4.00000)
|
|
0.00741 7.13154 7.58139 2.67433 0.00279 -0.01226 ( 0.21286 4.00000)
|
|
1.53629 8.02298 10.10826 2.68212 0.00341 0.00922 ( 0.21281 4.00000)
|
|
1.53629 8.02298 5.05336 2.68201 -0.00345 0.00919 ( 0.21281 4.00000)
|
|
4.63949 0.89144 2.52649 2.67434 -0.00269 -0.01223 ( 0.21286 4.00000)
|
|
4.63949 4.45721 7.58139 2.67441 0.00266 -0.01220 ( 0.21286 4.00000)
|
|
3.08032 0.00000 10.10826 2.68206 0.00351 0.00923 ( 0.21281 4.00000)
|
|
3.08032 0.00000 5.05336 2.68218 -0.00344 0.00919 ( 0.21281 4.00000)
|
|
3.09546 3.56576 2.52649 2.67434 -0.00273 -0.01220 ( 0.21286 4.00000)
|
|
3.09546 1.78289 7.58139 2.67434 0.00273 -0.01225 ( 0.21286 4.00000)
|
|
4.62434 2.67433 10.10826 2.68214 0.00339 0.00921 ( 0.21281 4.00000)
|
|
4.62434 2.67433 5.05336 2.68205 -0.00347 0.00924 ( 0.21281 4.00000)
|
|
4.63949 6.24009 2.52649 2.67442 -0.00272 -0.01222 ( 0.21286 4.00000)
|
|
4.63949 9.80586 7.58139 2.67434 0.00277 -0.01225 ( 0.21286 4.00000)
|
|
3.08032 5.34865 10.10826 2.68214 0.00346 0.00921 ( 0.21281 4.00000)
|
|
3.08032 5.34865 5.05336 2.68201 -0.00344 0.00921 ( 0.21281 4.00000)
|
|
3.09546 8.91441 2.52649 2.67441 -0.00276 -0.01221 ( 0.21286 4.00000)
|
|
3.09546 7.13154 7.58139 2.67442 0.00270 -0.01218 ( 0.21286 4.00000)
|
|
4.62434 8.02298 10.10826 2.68209 0.00352 0.00925 ( 0.21281 4.00000)
|
|
4.62434 8.02298 5.05336 2.68216 -0.00347 0.00919 ( 0.21281 4.00000)
|
|
7.72754 0.89144 2.52649 2.67431 -0.00275 -0.01224 ( 0.21286 4.00000)
|
|
7.72754 4.45721 7.58139 2.67431 0.00277 -0.01223 ( 0.21286 4.00000)
|
|
6.16837 0.00000 10.10826 2.68213 0.00343 0.00918 ( 0.21281 4.00000)
|
|
6.16837 0.00000 5.05336 2.68202 -0.00342 0.00925 ( 0.21281 4.00000)
|
|
6.18351 3.56576 2.52649 2.67442 -0.00272 -0.01223 ( 0.21286 4.00000)
|
|
6.18351 1.78289 7.58139 2.67442 0.00267 -0.01218 ( 0.21286 4.00000)
|
|
7.71239 2.67433 10.10826 2.68205 0.00346 0.00925 ( 0.21281 4.00000)
|
|
7.71239 2.67433 5.05336 2.68215 -0.00350 0.00922 ( 0.21281 4.00000)
|
|
7.72754 6.24009 2.52649 2.67433 -0.00267 -0.01217 ( 0.21286 4.00000)
|
|
7.72754 9.80586 7.58139 2.67440 0.00270 -0.01220 ( 0.21286 4.00000)
|
|
6.16837 5.34865 10.10826 2.68207 0.00346 0.00923 ( 0.21281 4.00000)
|
|
6.16837 5.34865 5.05336 2.68222 -0.00347 0.00920 ( 0.21281 4.00000)
|
|
6.18351 8.91441 2.52649 2.67434 -0.00269 -0.01220 ( 0.21286 4.00000)
|
|
6.18351 7.13154 7.58139 2.67436 0.00279 -0.01223 ( 0.21286 4.00000)
|
|
7.71239 8.02298 10.10826 2.68213 0.00343 0.00918 ( 0.21281 4.00000)
|
|
7.71239 8.02298 5.05336 2.68200 -0.00341 0.00922 ( 0.21281 4.00000)
|
|
10.81559 0.89144 2.52649 2.67438 -0.00273 -0.01223 ( 0.21286 4.00000)
|
|
10.81559 4.45721 7.58139 2.67438 0.00270 -0.01220 ( 0.21286 4.00000)
|
|
9.25642 0.00000 10.10826 2.68205 0.00344 0.00929 ( 0.21281 4.00000)
|
|
9.25642 0.00000 5.05336 2.68220 -0.00347 0.00925 ( 0.21281 4.00000)
|
|
9.27156 3.56576 2.52649 2.67436 -0.00272 -0.01214 ( 0.21286 4.00000)
|
|
9.27156 1.78289 7.58139 2.67436 0.00275 -0.01225 ( 0.21286 4.00000)
|
|
10.80044 2.67433 10.10826 2.68212 0.00342 0.00915 ( 0.21281 4.00000)
|
|
10.80044 2.67433 5.05336 2.68204 -0.00342 0.00917 ( 0.21281 4.00000)
|
|
10.81559 6.24009 2.52649 2.67432 -0.00272 -0.01225 ( 0.21286 4.00000)
|
|
10.81559 9.80586 7.58139 2.67436 0.00275 -0.01223 ( 0.21286 4.00000)
|
|
9.25642 5.34865 10.10826 2.68215 0.00346 0.00918 ( 0.21281 4.00000)
|
|
9.25642 5.34865 5.05336 2.68202 -0.00343 0.00921 ( 0.21281 4.00000)
|
|
9.27156 8.91441 2.52649 2.67435 -0.00275 -0.01225 ( 0.21286 4.00000)
|
|
9.27156 7.13154 7.58139 2.67440 0.00273 -0.01216 ( 0.21286 4.00000)
|
|
10.80044 8.02298 10.10826 2.68206 0.00349 0.00928 ( 0.21281 4.00000)
|
|
10.80044 8.02298 5.05336 2.68224 -0.00341 0.00926 ( 0.21281 4.00000)
|
|
1.56402 0.89144 4.42750 -2.69888 -0.00082 -0.00524 ( -0.08975 4.00000)
|
|
1.56402 4.45721 9.48240 -2.69896 0.00077 -0.00522 ( -0.08975 4.00000)
|
|
12.33294 0.00000 1.89353 -2.65444 0.00637 0.00824 ( -0.08959 4.00000)
|
|
12.33294 0.00000 6.94843 -2.65430 -0.00618 0.00817 ( -0.08959 4.00000)
|
|
0.02000 3.56576 4.42750 -2.69900 -0.00084 -0.00516 ( -0.08975 4.00000)
|
|
0.02000 1.78289 9.48240 -2.69916 0.00105 -0.00520 ( -0.08975 4.00000)
|
|
1.52477 2.67433 1.89353 -2.65446 0.00635 0.00817 ( -0.08959 4.00000)
|
|
1.52477 2.67433 6.94843 -2.65438 -0.00639 0.00817 ( -0.08959 4.00000)
|
|
1.56402 6.24009 4.42750 -2.69895 -0.00102 -0.00514 ( -0.08975 4.00000)
|
|
1.56402 9.80586 9.48240 -2.69906 0.00101 -0.00518 ( -0.08975 4.00000)
|
|
12.33294 5.34865 1.89353 -2.65438 0.00635 0.00810 ( -0.08959 4.00000)
|
|
12.33294 5.34865 6.94843 -2.65433 -0.00629 0.00808 ( -0.08959 4.00000)
|
|
0.02000 8.91441 4.42750 -2.69891 -0.00107 -0.00515 ( -0.08975 4.00000)
|
|
0.02000 7.13154 9.48240 -2.69892 0.00084 -0.00516 ( -0.08975 4.00000)
|
|
1.52477 8.02298 1.89353 -2.65436 0.00630 0.00806 ( -0.08959 4.00000)
|
|
1.52477 8.02298 6.94843 -2.65437 -0.00616 0.00821 ( -0.08959 4.00000)
|
|
4.65207 0.89144 4.42750 -2.69894 -0.00104 -0.00502 ( -0.08975 4.00000)
|
|
4.65207 4.45721 9.48240 -2.69897 0.00089 -0.00511 ( -0.08975 4.00000)
|
|
3.06879 0.00000 1.89353 -2.65446 0.00645 0.00821 ( -0.08959 4.00000)
|
|
3.06879 0.00000 6.94843 -2.65424 -0.00627 0.00817 ( -0.08959 4.00000)
|
|
3.10805 3.56576 4.42750 -2.69890 -0.00099 -0.00511 ( -0.08975 4.00000)
|
|
3.10805 1.78289 9.48240 -2.69900 0.00084 -0.00521 ( -0.08975 4.00000)
|
|
4.61282 2.67433 1.89353 -2.65434 0.00620 0.00814 ( -0.08959 4.00000)
|
|
4.61282 2.67433 6.94843 -2.65441 -0.00600 0.00810 ( -0.08959 4.00000)
|
|
4.65207 6.24009 4.42750 -2.69890 -0.00080 -0.00528 ( -0.08975 4.00000)
|
|
4.65207 9.80586 9.48240 -2.69901 0.00087 -0.00520 ( -0.08975 4.00000)
|
|
3.06879 5.34865 1.89353 -2.65441 0.00623 0.00818 ( -0.08959 4.00000)
|
|
3.06879 5.34865 6.94843 -2.65441 -0.00615 0.00805 ( -0.08959 4.00000)
|
|
3.10805 8.91441 4.42750 -2.69885 -0.00086 -0.00528 ( -0.08975 4.00000)
|
|
3.10805 7.13154 9.48240 -2.69909 0.00086 -0.00509 ( -0.08975 4.00000)
|
|
4.61282 8.02298 1.89353 -2.65451 0.00642 0.00814 ( -0.08959 4.00000)
|
|
4.61282 8.02298 6.94843 -2.65434 -0.00634 0.00821 ( -0.08959 4.00000)
|
|
7.74012 0.89144 4.42750 -2.69905 -0.00077 -0.00520 ( -0.08975 4.00000)
|
|
7.74012 4.45721 9.48240 -2.69903 0.00091 -0.00525 ( -0.08975 4.00000)
|
|
6.15684 0.00000 1.89353 -2.65432 0.00624 0.00826 ( -0.08959 4.00000)
|
|
6.15684 0.00000 6.94843 -2.65438 -0.00614 0.00809 ( -0.08959 4.00000)
|
|
6.19610 3.56576 4.42750 -2.69895 -0.00070 -0.00528 ( -0.08975 4.00000)
|
|
6.19610 1.78289 9.48240 -2.69901 0.00097 -0.00507 ( -0.08975 4.00000)
|
|
7.70087 2.67433 1.89353 -2.65451 0.00639 0.00820 ( -0.08959 4.00000)
|
|
7.70087 2.67433 6.94843 -2.65434 -0.00637 0.00822 ( -0.08959 4.00000)
|
|
7.74012 6.24009 4.42750 -2.69885 -0.00111 -0.00500 ( -0.08975 4.00000)
|
|
7.74012 9.80586 9.48240 -2.69902 0.00088 -0.00515 ( -0.08975 4.00000)
|
|
6.15684 5.34865 1.89353 -2.65446 0.00639 0.00816 ( -0.08959 4.00000)
|
|
6.15684 5.34865 6.94843 -2.65428 -0.00630 0.00825 ( -0.08959 4.00000)
|
|
6.19610 8.91441 4.42750 -2.69882 -0.00114 -0.00504 ( -0.08975 4.00000)
|
|
6.19610 7.13154 9.48240 -2.69901 0.00093 -0.00517 ( -0.08975 4.00000)
|
|
7.70087 8.02298 1.89353 -2.65434 0.00633 0.00821 ( -0.08959 4.00000)
|
|
7.70087 8.02298 6.94843 -2.65438 -0.00609 0.00824 ( -0.08959 4.00000)
|
|
10.82817 0.89144 4.42750 -2.69881 -0.00111 -0.00513 ( -0.08975 4.00000)
|
|
10.82817 4.45721 9.48240 -2.69905 0.00099 -0.00511 ( -0.08975 4.00000)
|
|
9.24489 0.00000 1.89353 -2.65438 0.00632 0.00809 ( -0.08959 4.00000)
|
|
9.24489 0.00000 6.94843 -2.65433 -0.00625 0.00809 ( -0.08959 4.00000)
|
|
9.28415 3.56576 4.42750 -2.69877 -0.00111 -0.00501 ( -0.08975 4.00000)
|
|
9.28415 1.78289 9.48240 -2.69900 0.00087 -0.00524 ( -0.08975 4.00000)
|
|
10.78892 2.67433 1.89353 -2.65445 0.00634 0.00830 ( -0.08959 4.00000)
|
|
10.78892 2.67433 6.94843 -2.65438 -0.00612 0.00824 ( -0.08959 4.00000)
|
|
10.82817 6.24009 4.42750 -2.69900 -0.00081 -0.00520 ( -0.08975 4.00000)
|
|
10.82817 9.80586 9.48240 -2.69896 0.00088 -0.00508 ( -0.08975 4.00000)
|
|
9.24489 5.34865 1.89353 -2.65439 0.00639 0.00834 ( -0.08959 4.00000)
|
|
9.24489 5.34865 6.94843 -2.65439 -0.00609 0.00815 ( -0.08959 4.00000)
|
|
9.28415 8.91441 4.42750 -2.69907 -0.00072 -0.00528 ( -0.08975 4.00000)
|
|
9.28415 7.13154 9.48240 -2.69902 0.00094 -0.00515 ( -0.08975 4.00000)
|
|
10.78892 8.02298 1.89353 -2.65435 0.00627 0.00808 ( -0.08959 4.00000)
|
|
10.78892 8.02298 6.94843 -2.65432 -0.00625 0.00813 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.09981 0.00181 0.00054
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 6.1210: real time 6.1299
|
|
HAMIL1: cpu time 6.9493: real time 6.9667
|
|
LRDIAG: cpu time 5.2022: real time 5.2116
|
|
LRDIIS: cpu time 15.6049: real time 15.6346
|
|
LRDIAG: cpu time 4.6839: real time 4.6884
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.5616: real time 38.6314
|
|
|
|
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 = -22.47547098
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47547098 eV
|
|
|
|
energy without entropy = -22.47547098
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1865: real time 4.1929
|
|
HAMIL1: cpu time 6.6926: real time 6.7064
|
|
LRDIAG: cpu time 3.4497: real time 3.4539
|
|
LRDIIS: cpu time 14.2975: real time 14.3354
|
|
LRDIAG: cpu time 5.0451: real time 5.0519
|
|
MIXING: cpu time 0.0565: real time 0.0566
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.7016: real time 37.7765
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69585E+00 rms(broyden)= 0.69555E+00
|
|
rms(prec ) = 0.82009E+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 = -23.06214104
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06214104 eV
|
|
|
|
energy without entropy = -23.06214104
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9660: real time 4.9737
|
|
HAMIL1: cpu time 5.7295: real time 5.7393
|
|
LRDIAG: cpu time 3.6330: real time 3.6386
|
|
LRDIIS: cpu time 14.4610: real time 14.4970
|
|
LRDIAG: cpu time 3.4740: real time 3.4786
|
|
MIXING: cpu time 0.0487: real time 0.0489
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.8922: real time 35.9609
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41080E+00 rms(broyden)= 0.41079E+00
|
|
rms(prec ) = 0.47801E+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 = -0.43836207
|
|
-V(xc)+E(xc) XCENC = 0.25263486
|
|
PAW double counting = 1.95181425 -1.94965379
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.22817251
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41173926 eV
|
|
|
|
energy without entropy = -22.41173926
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5058: real time 4.5142
|
|
HAMIL1: cpu time 7.2066: real time 7.2220
|
|
LRDIAG: cpu time 3.6517: real time 3.6567
|
|
LRDIIS: cpu time 14.9264: real time 14.9617
|
|
LRDIAG: cpu time 2.7660: real time 2.7688
|
|
MIXING: cpu time 0.0619: real time 0.0621
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.8264: real time 35.8979
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64043E-01 rms(broyden)= 0.64037E-01
|
|
rms(prec ) = 0.72749E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2189
|
|
2.0587 2.3791
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32976662
|
|
-V(xc)+E(xc) XCENC = 1.41704567
|
|
PAW double counting = 10.44837807 -10.43504566
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.42206781
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.32145634 eV
|
|
|
|
energy without entropy = -22.32145634
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0916: real time 4.1014
|
|
HAMIL1: cpu time 6.6079: real time 6.6223
|
|
LRDIAG: cpu time 3.5299: real time 3.5366
|
|
LRDIIS: cpu time 15.0220: real time 15.0587
|
|
LRDIAG: cpu time 3.9787: real time 3.9840
|
|
MIXING: cpu time 0.0571: real time 0.0573
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5970: real time 36.6745
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76742E-02 rms(broyden)= 0.76724E-02
|
|
rms(prec ) = 0.83785E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0144
|
|
1.4748 2.4680 2.1005
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40586872
|
|
-V(xc)+E(xc) XCENC = 1.54829337
|
|
PAW double counting = 10.35276864 -10.33727726
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51520592
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35728989 eV
|
|
|
|
energy without entropy = -22.35728989
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0298: real time 4.0362
|
|
HAMIL1: cpu time 6.7846: real time 6.7938
|
|
LRDIAG: cpu time 3.9189: real time 3.9214
|
|
LRDIIS: cpu time 15.3932: real time 15.4247
|
|
LRDIAG: cpu time 3.3304: real time 3.3349
|
|
MIXING: cpu time 0.0640: real time 0.0641
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.4190: real time 36.4780
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37184E-02 rms(broyden)= 0.37178E-02
|
|
rms(prec ) = 0.39948E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1095
|
|
1.0505 3.0158 1.8666 2.5051
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41814704
|
|
-V(xc)+E(xc) XCENC = 1.56194255
|
|
PAW double counting = 10.14870627 -10.13325593
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52161092
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36236506 eV
|
|
|
|
energy without entropy = -22.36236506
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0895: real time 4.0987
|
|
HAMIL1: cpu time 6.9113: real time 6.9211
|
|
LRDIAG: cpu time 3.7933: real time 3.7984
|
|
LRDIIS: cpu time 16.2757: real time 16.3367
|
|
LRDIAG: cpu time 3.4931: real time 3.4964
|
|
MIXING: cpu time 0.0659: real time 0.0661
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.6374: real time 37.7306
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75640E-03 rms(broyden)= 0.75616E-03
|
|
rms(prec ) = 0.89377E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8668
|
|
2.8291 2.4335 1.9784 0.9359 1.1572
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42161138
|
|
-V(xc)+E(xc) XCENC = 1.56841064
|
|
PAW double counting = 9.94751282 -9.93215829
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52795841
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36580462 eV
|
|
|
|
energy without entropy = -22.36580462
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9921: real time 5.0008
|
|
HAMIL1: cpu time 7.1778: real time 7.1884
|
|
LRDIAG: cpu time 4.0413: real time 4.0456
|
|
LRDIIS: cpu time 16.1643: real time 16.2101
|
|
LRDIAG: cpu time 3.7067: real time 3.7112
|
|
MIXING: cpu time 0.0780: real time 0.0782
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.3462: real time 39.4251
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20790E-03 rms(broyden)= 0.20778E-03
|
|
rms(prec ) = 0.24300E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8691
|
|
2.9036 2.4551 1.9496 1.9496 0.9784 0.9784
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42432213
|
|
-V(xc)+E(xc) XCENC = 1.56916090
|
|
PAW double counting = 9.97226060 -9.95689759
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52586595
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36566418 eV
|
|
|
|
energy without entropy = -22.36566418
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3771: real time 5.3862
|
|
HAMIL1: cpu time 7.7678: real time 7.7816
|
|
LRDIAG: cpu time 4.6410: real time 4.6455
|
|
LRDIIS: cpu time 16.5441: real time 16.5777
|
|
LRDIAG: cpu time 4.5169: real time 4.5205
|
|
MIXING: cpu time 0.0460: real time 0.0461
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.1904: real time 42.2590
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.50242E-04 rms(broyden)= 0.50219E-04
|
|
rms(prec ) = 0.54994E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8243
|
|
2.8857 2.4975 2.3304 1.9149 1.1906 1.0204 0.9305
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42389110
|
|
-V(xc)+E(xc) XCENC = 1.56913289
|
|
PAW double counting = 9.97317511 -9.95780342
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52634483
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36573136 eV
|
|
|
|
energy without entropy = -22.36573136
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5897: real time 4.5954
|
|
HAMIL1: cpu time 7.2272: real time 7.2446
|
|
LRDIAG: cpu time 4.0360: real time 4.0424
|
|
LRDIIS: cpu time 17.6527: real time 17.6960
|
|
LRDIAG: cpu time 3.9305: real time 3.9345
|
|
MIXING: cpu time 0.0746: real time 0.0747
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.3571: real time 41.4416
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19408E-04 rms(broyden)= 0.19404E-04
|
|
rms(prec ) = 0.21118E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8337
|
|
2.9112 2.5874 2.4585 2.0291 1.7176 1.0449 0.9605 0.9605
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42390050
|
|
-V(xc)+E(xc) XCENC = 1.56911575
|
|
PAW double counting = 9.97415915 -9.95878686
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52632294
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36573539 eV
|
|
|
|
energy without entropy = -22.36573539
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5635: real time 4.5705
|
|
HAMIL1: cpu time 6.9965: real time 7.0089
|
|
LRDIAG: cpu time 4.6738: real time 4.6791
|
|
LRDIIS: cpu time 19.2603: real time 19.2981
|
|
LRDIAG: cpu time 3.6774: real time 3.6815
|
|
MIXING: cpu time 0.0383: real time 0.0382
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.4772: real time 42.5467
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75989E-05 rms(broyden)= 0.75979E-05
|
|
rms(prec ) = 0.91078E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7928
|
|
2.9180 2.7356 2.4468 2.1142 1.9084 1.1351 1.0369 0.9625 0.8776
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42388290
|
|
-V(xc)+E(xc) XCENC = 1.56912138
|
|
PAW double counting = 9.97512451 -9.95975106
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52634984
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36573792 eV
|
|
|
|
energy without entropy = -22.36573792
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0462: real time 5.0517
|
|
HAMIL1: cpu time 8.0673: real time 8.0825
|
|
LRDIAG: cpu time 4.1221: real time 4.1275
|
|
LRDIIS: cpu time 19.2829: real time 19.3250
|
|
LRDIAG: cpu time 4.2648: real time 4.2705
|
|
MIXING: cpu time 0.0442: real time 0.0444
|
|
--------------------------------------------
|
|
LOOP: cpu time 44.1829: real time 44.2627
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13363E-05 rms(broyden)= 0.13350E-05
|
|
rms(prec ) = 0.14655E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7283
|
|
2.9269 2.6928 2.4445 2.1648 1.8958 1.1664 1.1664 0.9425 0.9425 0.9408
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42388974
|
|
-V(xc)+E(xc) XCENC = 1.56912053
|
|
PAW double counting = 9.97515953 -9.95978632
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52634221
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36573821 eV
|
|
|
|
energy without entropy = -22.36573821
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5737: real time 4.5802
|
|
HAMIL1: cpu time 7.0905: real time 7.1069
|
|
LRDIAG: cpu time 4.0378: real time 4.0440
|
|
LRDIIS: cpu time 20.0683: real time 20.1207
|
|
LRDIAG: cpu time 4.0932: real time 4.0971
|
|
MIXING: cpu time 0.0748: real time 0.0749
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.7263: real time 43.8158
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11383E-05 rms(broyden)= 0.11382E-05
|
|
rms(prec ) = 0.13218E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6880
|
|
2.9329 2.7072 2.4381 2.2286 1.8956 1.5062 1.1875 0.9855 0.9855 0.9515
|
|
0.7492
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42389062
|
|
-V(xc)+E(xc) XCENC = 1.56912121
|
|
PAW double counting = 9.97516227 -9.95978908
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52634217
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36573839 eV
|
|
|
|
energy without entropy = -22.36573839
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3397: real time 4.3457
|
|
HAMIL1: cpu time 7.0445: real time 7.0562
|
|
LRDIAG: cpu time 3.4344: real time 3.4369
|
|
LRDIIS: cpu time 20.4934: real time 20.5375
|
|
LRDIAG: cpu time 3.1583: real time 3.1600
|
|
MIXING: cpu time 0.0803: real time 0.0805
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.8061: real time 41.8754
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46592E-06 rms(broyden)= 0.46579E-06
|
|
rms(prec ) = 0.50970E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6433
|
|
2.9372 2.7242 2.4259 2.2900 1.8758 1.7200 1.1896 1.0154 1.0154 0.9622
|
|
0.7818 0.7818
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42389169
|
|
-V(xc)+E(xc) XCENC = 1.56912129
|
|
PAW double counting = 9.97516631 -9.95979314
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52634113
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36573835 eV
|
|
|
|
energy without entropy = -22.36573835
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.332 -0.000
|
|
dielectric tensor component 2 : -0.000 7.005 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0244: real time 0.0245
|
|
FORNL : cpu time 5.8548: real time 5.8544
|
|
STRESS: cpu time 13.7053: real time 13.7264
|
|
FORCOR: cpu time 0.0365: real time 0.0365
|
|
OFIELD: cpu time 0.0093: real time 0.0093
|
|
FORLOC: cpu time 0.0181: real time 0.0180
|
|
FORNL : cpu time 5.8021: real time 5.8050
|
|
STRESS: cpu time 13.7957: real time 13.8248
|
|
FORCOR: cpu time 0.0434: real time 0.0434
|
|
OFIELD: cpu time 0.0044: real time 0.0044
|
|
FORNLD: cpu time 894.2921: real time 895.5633
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00022 -0.29679 0.00025 ( 0.00001 -0.00007 0.00000)
|
|
-0.29672 0.00085 48.57603 ( -0.00007 -0.00001 1.91254)
|
|
0.00024 48.57605 0.00065 ( 0.00000 1.91254 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00000 -0.00356 0.00000
|
|
-0.00356 0.00001 0.58260
|
|
0.00000 0.58260 0.00001
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.55144 0.89144 2.52649 -0.00274 2.67169 0.00023 ( 0.21286 4.00000)
|
|
1.55144 4.45721 7.58139 0.00273 2.67175 -0.00023 ( 0.21286 4.00000)
|
|
12.34447 0.00000 10.10826 0.00349 2.67927 -0.00006 ( 0.21281 4.00000)
|
|
12.34447 0.00000 5.05336 -0.00342 2.67928 -0.00010 ( 0.21281 4.00000)
|
|
0.00741 3.56576 2.52649 -0.00271 2.67173 0.00027 ( 0.21286 4.00000)
|
|
0.00741 1.78289 7.58139 0.00276 2.67183 -0.00022 ( 0.21286 4.00000)
|
|
1.53629 2.67433 10.10826 0.00338 2.67918 -0.00003 ( 0.21281 4.00000)
|
|
1.53629 2.67433 5.05336 -0.00345 2.67926 0.00007 ( 0.21281 4.00000)
|
|
1.55144 6.24009 2.52649 -0.00267 2.67179 0.00020 ( 0.21286 4.00000)
|
|
1.55144 9.80586 7.58139 0.00274 2.67184 -0.00014 ( 0.21286 4.00000)
|
|
12.34447 5.34865 10.10826 0.00346 2.67922 0.00002 ( 0.21281 4.00000)
|
|
12.34447 5.34865 5.05336 -0.00344 2.67923 0.00003 ( 0.21281 4.00000)
|
|
0.00741 8.91441 2.52649 -0.00272 2.67174 0.00016 ( 0.21286 4.00000)
|
|
0.00741 7.13154 7.58139 0.00271 2.67168 -0.00020 ( 0.21286 4.00000)
|
|
1.53629 8.02298 10.10826 0.00345 2.67926 0.00005 ( 0.21281 4.00000)
|
|
1.53629 8.02298 5.05336 -0.00343 2.67920 -0.00007 ( 0.21281 4.00000)
|
|
4.63949 0.89144 2.52649 -0.00276 2.67176 0.00023 ( 0.21286 4.00000)
|
|
4.63949 4.45721 7.58139 0.00276 2.67178 -0.00022 ( 0.21286 4.00000)
|
|
3.08032 0.00000 10.10826 0.00333 2.67920 0.00001 ( 0.21281 4.00000)
|
|
3.08032 0.00000 5.05336 -0.00344 2.67927 -0.00001 ( 0.21281 4.00000)
|
|
3.09546 3.56576 2.52649 -0.00272 2.67180 0.00021 ( 0.21286 4.00000)
|
|
3.09546 1.78289 7.58139 0.00269 2.67180 -0.00025 ( 0.21286 4.00000)
|
|
4.62434 2.67433 10.10826 0.00343 2.67926 -0.00003 ( 0.21281 4.00000)
|
|
4.62434 2.67433 5.05336 -0.00340 2.67921 -0.00004 ( 0.21281 4.00000)
|
|
4.63949 6.24009 2.52649 -0.00268 2.67175 0.00022 ( 0.21286 4.00000)
|
|
4.63949 9.80586 7.58139 0.00266 2.67179 -0.00024 ( 0.21286 4.00000)
|
|
3.08032 5.34865 10.10826 0.00338 2.67929 0.00001 ( 0.21281 4.00000)
|
|
3.08032 5.34865 5.05336 -0.00341 2.67925 -0.00001 ( 0.21281 4.00000)
|
|
3.09546 8.91441 2.52649 -0.00265 2.67169 0.00022 ( 0.21286 4.00000)
|
|
3.09546 7.13154 7.58139 0.00276 2.67179 -0.00014 ( 0.21286 4.00000)
|
|
4.62434 8.02298 10.10826 0.00339 2.67919 0.00004 ( 0.21281 4.00000)
|
|
4.62434 8.02298 5.05336 -0.00341 2.67921 -0.00002 ( 0.21281 4.00000)
|
|
7.72754 0.89144 2.52649 -0.00272 2.67180 0.00014 ( 0.21286 4.00000)
|
|
7.72754 4.45721 7.58139 0.00273 2.67182 -0.00015 ( 0.21286 4.00000)
|
|
6.16837 0.00000 10.10826 0.00341 2.67921 0.00004 ( 0.21281 4.00000)
|
|
6.16837 0.00000 5.05336 -0.00341 2.67926 -0.00002 ( 0.21281 4.00000)
|
|
6.18351 3.56576 2.52649 -0.00266 2.67176 0.00016 ( 0.21286 4.00000)
|
|
6.18351 1.78289 7.58139 0.00278 2.67173 -0.00024 ( 0.21286 4.00000)
|
|
7.71239 2.67433 10.10826 0.00345 2.67924 0.00001 ( 0.21281 4.00000)
|
|
7.71239 2.67433 5.05336 -0.00346 2.67924 -0.00003 ( 0.21281 4.00000)
|
|
7.72754 6.24009 2.52649 -0.00270 2.67172 0.00029 ( 0.21286 4.00000)
|
|
7.72754 9.80586 7.58139 0.00273 2.67177 -0.00020 ( 0.21286 4.00000)
|
|
6.16837 5.34865 10.10826 0.00344 2.67921 -0.00001 ( 0.21281 4.00000)
|
|
6.16837 5.34865 5.05336 -0.00345 2.67926 -0.00005 ( 0.21281 4.00000)
|
|
6.18351 8.91441 2.52649 -0.00274 2.67173 0.00023 ( 0.21286 4.00000)
|
|
6.18351 7.13154 7.58139 0.00273 2.67175 -0.00023 ( 0.21286 4.00000)
|
|
7.71239 8.02298 10.10826 0.00342 2.67924 0.00001 ( 0.21281 4.00000)
|
|
7.71239 8.02298 5.05336 -0.00345 2.67927 -0.00002 ( 0.21281 4.00000)
|
|
10.81559 0.89144 2.52649 -0.00271 2.67173 0.00024 ( 0.21286 4.00000)
|
|
10.81559 4.45721 7.58139 0.00270 2.67181 -0.00027 ( 0.21286 4.00000)
|
|
9.25642 0.00000 10.10826 0.00342 2.67925 0.00006 ( 0.21281 4.00000)
|
|
9.25642 0.00000 5.05336 -0.00348 2.67923 -0.00003 ( 0.21281 4.00000)
|
|
9.27156 3.56576 2.52649 -0.00270 2.67172 0.00026 ( 0.21286 4.00000)
|
|
9.27156 1.78289 7.58139 0.00270 2.67178 -0.00017 ( 0.21286 4.00000)
|
|
10.80044 2.67433 10.10826 0.00344 2.67925 -0.00003 ( 0.21281 4.00000)
|
|
10.80044 2.67433 5.05336 -0.00340 2.67924 -0.00007 ( 0.21281 4.00000)
|
|
10.81559 6.24009 2.52649 -0.00278 2.67176 0.00019 ( 0.21286 4.00000)
|
|
10.81559 9.80586 7.58139 0.00270 2.67172 -0.00021 ( 0.21286 4.00000)
|
|
9.25642 5.34865 10.10826 0.00340 2.67919 -0.00002 ( 0.21281 4.00000)
|
|
9.25642 5.34865 5.05336 -0.00343 2.67928 -0.00005 ( 0.21281 4.00000)
|
|
9.27156 8.91441 2.52649 -0.00273 2.67179 0.00018 ( 0.21286 4.00000)
|
|
9.27156 7.13154 7.58139 0.00277 2.67178 -0.00025 ( 0.21286 4.00000)
|
|
10.80044 8.02298 10.10826 0.00342 2.67923 0.00001 ( 0.21281 4.00000)
|
|
10.80044 8.02298 5.05336 -0.00345 2.67921 0.00003 ( 0.21281 4.00000)
|
|
1.56402 0.89144 4.42750 -0.00090 -2.69584 0.00038 ( -0.08975 4.00000)
|
|
1.56402 4.45721 9.48240 0.00094 -2.69563 -0.00020 ( -0.08975 4.00000)
|
|
12.33294 0.00000 1.89353 0.00634 -2.65069 -0.00007 ( -0.08959 4.00000)
|
|
12.33294 0.00000 6.94843 -0.00607 -2.65080 0.00006 ( -0.08959 4.00000)
|
|
0.02000 3.56576 4.42750 -0.00098 -2.69584 0.00043 ( -0.08975 4.00000)
|
|
0.02000 1.78289 9.48240 0.00107 -2.69584 -0.00032 ( -0.08975 4.00000)
|
|
1.52477 2.67433 1.89353 0.00626 -2.65067 0.00008 ( -0.08959 4.00000)
|
|
1.52477 2.67433 6.94843 -0.00623 -2.65084 -0.00002 ( -0.08959 4.00000)
|
|
1.56402 6.24009 4.42750 -0.00102 -2.69582 0.00031 ( -0.08975 4.00000)
|
|
1.56402 9.80586 9.48240 0.00104 -2.69571 -0.00020 ( -0.08975 4.00000)
|
|
12.33294 5.34865 1.89353 0.00635 -2.65068 0.00001 ( -0.08959 4.00000)
|
|
12.33294 5.34865 6.94843 -0.00620 -2.65078 -0.00004 ( -0.08959 4.00000)
|
|
0.02000 8.91441 4.42750 -0.00095 -2.69584 0.00018 ( -0.08975 4.00000)
|
|
0.02000 7.13154 9.48240 0.00090 -2.69574 -0.00020 ( -0.08975 4.00000)
|
|
1.52477 8.02298 1.89353 0.00626 -2.65075 -0.00000 ( -0.08959 4.00000)
|
|
1.52477 8.02298 6.94843 -0.00624 -2.65075 -0.00001 ( -0.08959 4.00000)
|
|
4.65207 0.89144 4.42750 -0.00100 -2.69576 0.00031 ( -0.08975 4.00000)
|
|
4.65207 4.45721 9.48240 0.00103 -2.69577 -0.00039 ( -0.08975 4.00000)
|
|
3.06879 0.00000 1.89353 0.00630 -2.65068 0.00017 ( -0.08959 4.00000)
|
|
3.06879 0.00000 6.94843 -0.00613 -2.65082 -0.00010 ( -0.08959 4.00000)
|
|
3.10805 3.56576 4.42750 -0.00103 -2.69576 0.00024 ( -0.08975 4.00000)
|
|
3.10805 1.78289 9.48240 0.00089 -2.69570 -0.00025 ( -0.08975 4.00000)
|
|
4.61282 2.67433 1.89353 0.00638 -2.65069 -0.00015 ( -0.08959 4.00000)
|
|
4.61282 2.67433 6.94843 -0.00630 -2.65077 -0.00017 ( -0.08959 4.00000)
|
|
4.65207 6.24009 4.42750 -0.00086 -2.69591 0.00030 ( -0.08975 4.00000)
|
|
4.65207 9.80586 9.48240 0.00090 -2.69581 -0.00031 ( -0.08975 4.00000)
|
|
3.06879 5.34865 1.89353 0.00633 -2.65073 0.00004 ( -0.08959 4.00000)
|
|
3.06879 5.34865 6.94843 -0.00619 -2.65087 -0.00008 ( -0.08959 4.00000)
|
|
3.10805 8.91441 4.42750 -0.00080 -2.69590 0.00023 ( -0.08975 4.00000)
|
|
3.10805 7.13154 9.48240 0.00089 -2.69576 -0.00023 ( -0.08975 4.00000)
|
|
4.61282 8.02298 1.89353 0.00623 -2.65073 0.00008 ( -0.08959 4.00000)
|
|
4.61282 8.02298 6.94843 -0.00619 -2.65085 0.00006 ( -0.08959 4.00000)
|
|
7.74012 0.89144 4.42750 -0.00095 -2.69576 0.00020 ( -0.08975 4.00000)
|
|
7.74012 4.45721 9.48240 0.00094 -2.69569 -0.00028 ( -0.08975 4.00000)
|
|
6.15684 0.00000 1.89353 0.00643 -2.65073 0.00005 ( -0.08959 4.00000)
|
|
6.15684 0.00000 6.94843 -0.00621 -2.65073 -0.00018 ( -0.08959 4.00000)
|
|
6.19610 3.56576 4.42750 -0.00092 -2.69580 0.00014 ( -0.08975 4.00000)
|
|
6.19610 1.78289 9.48240 0.00099 -2.69574 -0.00024 ( -0.08975 4.00000)
|
|
7.70087 2.67433 1.89353 0.00614 -2.65069 0.00001 ( -0.08959 4.00000)
|
|
7.70087 2.67433 6.94843 -0.00619 -2.65080 0.00007 ( -0.08959 4.00000)
|
|
7.74012 6.24009 4.42750 -0.00085 -2.69585 0.00036 ( -0.08975 4.00000)
|
|
7.74012 9.80586 9.48240 0.00104 -2.69583 -0.00024 ( -0.08975 4.00000)
|
|
6.15684 5.34865 1.89353 0.00619 -2.65080 0.00011 ( -0.08959 4.00000)
|
|
6.15684 5.34865 6.94843 -0.00617 -2.65084 -0.00005 ( -0.08959 4.00000)
|
|
6.19610 8.91441 4.42750 -0.00098 -2.69588 0.00039 ( -0.08975 4.00000)
|
|
6.19610 7.13154 9.48240 0.00093 -2.69584 -0.00030 ( -0.08975 4.00000)
|
|
7.70087 8.02298 1.89353 0.00633 -2.65060 0.00015 ( -0.08959 4.00000)
|
|
7.70087 8.02298 6.94843 -0.00620 -2.65077 0.00004 ( -0.08959 4.00000)
|
|
10.82817 0.89144 4.42750 -0.00083 -2.69584 0.00019 ( -0.08975 4.00000)
|
|
10.82817 4.45721 9.48240 0.00090 -2.69588 -0.00029 ( -0.08975 4.00000)
|
|
9.24489 0.00000 1.89353 0.00629 -2.65065 0.00004 ( -0.08959 4.00000)
|
|
9.24489 0.00000 6.94843 -0.00619 -2.65082 -0.00009 ( -0.08959 4.00000)
|
|
9.28415 3.56576 4.42750 -0.00091 -2.69584 0.00029 ( -0.08975 4.00000)
|
|
9.28415 1.78289 9.48240 0.00083 -2.69576 -0.00019 ( -0.08975 4.00000)
|
|
10.78892 2.67433 1.89353 0.00631 -2.65073 0.00001 ( -0.08959 4.00000)
|
|
10.78892 2.67433 6.94843 -0.00616 -2.65085 -0.00000 ( -0.08959 4.00000)
|
|
10.82817 6.24009 4.42750 -0.00101 -2.69588 0.00030 ( -0.08975 4.00000)
|
|
10.82817 9.80586 9.48240 0.00090 -2.69579 -0.00025 ( -0.08975 4.00000)
|
|
9.24489 5.34865 1.89353 0.00631 -2.65073 0.00015 ( -0.08959 4.00000)
|
|
9.24489 5.34865 6.94843 -0.00605 -2.65084 0.00002 ( -0.08959 4.00000)
|
|
9.28415 8.91441 4.42750 -0.00106 -2.69577 0.00032 ( -0.08975 4.00000)
|
|
9.28415 7.13154 9.48240 0.00102 -2.69575 -0.00022 ( -0.08975 4.00000)
|
|
10.78892 8.02298 1.89353 0.00633 -2.65062 0.00010 ( -0.08959 4.00000)
|
|
10.78892 8.02298 6.94843 -0.00630 -2.65082 -0.00007 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00198 0.14230 0.00043
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4295: real time 4.4371
|
|
HAMIL1: cpu time 6.8560: real time 6.8701
|
|
LRDIAG: cpu time 4.0807: real time 4.0815
|
|
LRDIIS: cpu time 16.9639: real time 16.9933
|
|
LRDIAG: cpu time 5.2390: real time 5.2411
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.5693: real time 37.6234
|
|
|
|
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 = -23.41605385
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41605385 eV
|
|
|
|
energy without entropy = -23.41605385
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5447: real time 4.5492
|
|
HAMIL1: cpu time 7.1823: real time 7.1902
|
|
LRDIAG: cpu time 3.9751: real time 3.9764
|
|
LRDIIS: cpu time 14.7828: real time 14.8068
|
|
LRDIAG: cpu time 4.7653: real time 4.7677
|
|
MIXING: cpu time 0.0579: real time 0.0580
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.1515: real time 38.1940
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70082E+00 rms(broyden)= 0.70042E+00
|
|
rms(prec ) = 0.82268E+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 = -24.13705061
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13705061 eV
|
|
|
|
energy without entropy = -24.13705061
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1583: real time 4.1625
|
|
HAMIL1: cpu time 6.6721: real time 6.6814
|
|
LRDIAG: cpu time 3.8913: real time 3.8947
|
|
LRDIIS: cpu time 15.6481: real time 15.6740
|
|
LRDIAG: cpu time 3.2301: real time 3.2306
|
|
MIXING: cpu time 0.0940: real time 0.0941
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.6030: real time 37.6483
|
|
|
|
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= 2.3720
|
|
2.3720
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43525788
|
|
-V(xc)+E(xc) XCENC = 0.25513559
|
|
PAW double counting = 1.95376800 -1.95139488
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.33630144
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.51405061 eV
|
|
|
|
energy without entropy = -23.51405061
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9335: real time 4.9363
|
|
HAMIL1: cpu time 7.1941: real time 7.2041
|
|
LRDIAG: cpu time 4.0253: real time 4.0272
|
|
LRDIIS: cpu time 14.5236: real time 14.5454
|
|
LRDIAG: cpu time 3.9863: real time 3.9881
|
|
MIXING: cpu time 0.0535: real time 0.0535
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.6436: real time 37.6847
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62757E-01 rms(broyden)= 0.62752E-01
|
|
rms(prec ) = 0.71406E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1972
|
|
1.9979 2.3965
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33681398
|
|
-V(xc)+E(xc) XCENC = 1.44173955
|
|
PAW double counting = 10.67508545 -10.66046340
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.55161189
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43206428 eV
|
|
|
|
energy without entropy = -23.43206428
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3404: real time 4.3449
|
|
HAMIL1: cpu time 7.0859: real time 7.0947
|
|
LRDIAG: cpu time 3.9486: real time 3.9513
|
|
LRDIIS: cpu time 15.2083: real time 15.2337
|
|
LRDIAG: cpu time 3.5999: real time 3.6024
|
|
MIXING: cpu time 0.0643: real time 0.0644
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.3763: real time 37.4237
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.91967E-02 rms(broyden)= 0.91947E-02
|
|
rms(prec ) = 0.10189E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0003
|
|
1.4442 2.4395 2.1172
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41226915
|
|
-V(xc)+E(xc) XCENC = 1.56755858
|
|
PAW double counting = 10.74700585 -10.73025710
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.63701995
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46498176 eV
|
|
|
|
energy without entropy = -23.46498176
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.6239: real time 3.6295
|
|
HAMIL1: cpu time 6.7921: real time 6.8014
|
|
LRDIAG: cpu time 3.7137: real time 3.7149
|
|
LRDIIS: cpu time 15.7805: real time 15.8017
|
|
LRDIAG: cpu time 3.2654: real time 3.2654
|
|
MIXING: cpu time 0.0773: real time 0.0774
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.3533: real time 36.3905
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37693E-02 rms(broyden)= 0.37685E-02
|
|
rms(prec ) = 0.40966E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8957
|
|
0.9893 2.4512 2.4512 1.6910
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42219646
|
|
-V(xc)+E(xc) XCENC = 1.58153055
|
|
PAW double counting = 10.54071555 -10.52397889
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64649288
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47042213 eV
|
|
|
|
energy without entropy = -23.47042213
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3749: real time 5.3781
|
|
HAMIL1: cpu time 7.6380: real time 7.6471
|
|
LRDIAG: cpu time 4.8380: real time 4.8389
|
|
LRDIIS: cpu time 15.6614: real time 15.6843
|
|
LRDIAG: cpu time 3.4527: real time 3.4534
|
|
MIXING: cpu time 0.1005: real time 0.1007
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.3258: real time 40.3640
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13077E-02 rms(broyden)= 0.13075E-02
|
|
rms(prec ) = 0.15052E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8898
|
|
2.7832 2.4166 1.9811 0.9687 1.2994
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42536189
|
|
-V(xc)+E(xc) XCENC = 1.58620502
|
|
PAW double counting = 10.41845095 -10.40177394
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65020358
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47268344 eV
|
|
|
|
energy without entropy = -23.47268344
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5618: real time 4.5641
|
|
HAMIL1: cpu time 7.0540: real time 7.0644
|
|
LRDIAG: cpu time 3.6579: real time 3.6601
|
|
LRDIIS: cpu time 15.3507: real time 15.3750
|
|
LRDIAG: cpu time 3.6325: real time 3.6334
|
|
MIXING: cpu time 0.0503: real time 0.0502
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.4884: real time 37.5289
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18915E-03 rms(broyden)= 0.18897E-03
|
|
rms(prec ) = 0.21614E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7866
|
|
2.8696 2.4544 1.9295 1.0398 1.0398 1.3869
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42973580
|
|
-V(xc)+E(xc) XCENC = 1.58955267
|
|
PAW double counting = 10.37144958 -10.35479913
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65025997
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47379265 eV
|
|
|
|
energy without entropy = -23.47379265
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4999: real time 4.5050
|
|
HAMIL1: cpu time 6.2277: real time 6.2342
|
|
LRDIAG: cpu time 3.9407: real time 3.9421
|
|
LRDIIS: cpu time 16.1439: real time 16.1693
|
|
LRDIAG: cpu time 3.3817: real time 3.3828
|
|
MIXING: cpu time 0.0544: real time 0.0545
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.1266: real time 37.1653
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.95532E-04 rms(broyden)= 0.95513E-04
|
|
rms(prec ) = 0.10351E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8043
|
|
2.8537 2.3951 2.2292 1.8528 1.2738 1.0805 0.9452
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42939742
|
|
-V(xc)+E(xc) XCENC = 1.58953930
|
|
PAW double counting = 10.36738990 -10.35073776
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65066775
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47387372 eV
|
|
|
|
energy without entropy = -23.47387372
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4714: real time 4.4749
|
|
HAMIL1: cpu time 8.2853: real time 8.2925
|
|
LRDIAG: cpu time 4.9788: real time 4.9786
|
|
LRDIIS: cpu time 17.1917: real time 17.2182
|
|
LRDIAG: cpu time 3.6771: real time 3.6763
|
|
MIXING: cpu time 0.0546: real time 0.0549
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.6746: real time 41.7112
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26915E-04 rms(broyden)= 0.26908E-04
|
|
rms(prec ) = 0.31563E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8057
|
|
2.9540 2.5488 2.3537 2.0242 1.2929 1.2929 0.9896 0.9896
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42954469
|
|
-V(xc)+E(xc) XCENC = 1.58960020
|
|
PAW double counting = 10.37037568 -10.35371985
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65059260
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47388126 eV
|
|
|
|
energy without entropy = -23.47388126
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3334: real time 4.3389
|
|
HAMIL1: cpu time 7.2106: real time 7.2194
|
|
LRDIAG: cpu time 3.1484: real time 3.1493
|
|
LRDIIS: cpu time 17.6154: real time 17.6401
|
|
LRDIAG: cpu time 3.5950: real time 3.5949
|
|
MIXING: cpu time 0.0369: real time 0.0370
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.0714: real time 39.1120
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15297E-04 rms(broyden)= 0.15295E-04
|
|
rms(prec ) = 0.18648E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7176
|
|
2.9394 2.6540 2.4241 1.9757 1.3998 1.2530 1.0627 0.9765 0.7731
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42946939
|
|
-V(xc)+E(xc) XCENC = 1.58958576
|
|
PAW double counting = 10.37077564 -10.35411875
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65066236
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47388910 eV
|
|
|
|
energy without entropy = -23.47388910
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7537: real time 3.7583
|
|
HAMIL1: cpu time 7.2218: real time 7.2289
|
|
LRDIAG: cpu time 3.7839: real time 3.7963
|
|
LRDIIS: cpu time 28.9233: real time 29.0529
|
|
LRDIAG: cpu time 3.3935: real time 3.4026
|
|
MIXING: cpu time 0.0811: real time 0.0814
|
|
--------------------------------------------
|
|
LOOP: cpu time 50.1928: real time 50.3628
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43917E-05 rms(broyden)= 0.43909E-05
|
|
rms(prec ) = 0.50505E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7339
|
|
2.9772 2.6583 2.4538 2.1235 1.8633 1.3315 0.9828 0.9828 0.9827 0.9827
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42949172
|
|
-V(xc)+E(xc) XCENC = 1.58958911
|
|
PAW double counting = 10.37100871 -10.35435194
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65064200
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47388783 eV
|
|
|
|
energy without entropy = -23.47388783
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 7.3961: real time 7.4205
|
|
HAMIL1: cpu time 9.0979: real time 9.1317
|
|
LRDIAG: cpu time 4.3118: real time 4.3343
|
|
LRDIIS: cpu time 30.6632: real time 30.8105
|
|
LRDIAG: cpu time 3.6795: real time 3.6931
|
|
MIXING: cpu time 0.1224: real time 0.1231
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.3448: real time 58.5993
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28273E-05 rms(broyden)= 0.28271E-05
|
|
rms(prec ) = 0.35374E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7050
|
|
3.0373 2.7536 2.4187 2.2723 1.9379 1.2988 1.2988 1.0148 1.0148 0.9495
|
|
0.7580
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42949864
|
|
-V(xc)+E(xc) XCENC = 1.58959204
|
|
PAW double counting = 10.37116499 -10.35450826
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65063821
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47388808 eV
|
|
|
|
energy without entropy = -23.47388808
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.4242: real time 5.4436
|
|
HAMIL1: cpu time 9.6279: real time 9.6699
|
|
LRDIAG: cpu time 3.8498: real time 3.8641
|
|
LRDIIS: cpu time 30.6792: real time 30.8086
|
|
LRDIAG: cpu time 3.5385: real time 3.5384
|
|
MIXING: cpu time 0.0867: real time 0.0868
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.4117: real time 56.6161
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.60545E-06 rms(broyden)= 0.60413E-06
|
|
rms(prec ) = 0.69616E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6461
|
|
3.0205 2.7714 2.4112 2.3150 1.9522 1.2946 1.2946 1.0659 1.0659 0.9526
|
|
0.8510 0.7584
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42949959
|
|
-V(xc)+E(xc) XCENC = 1.58959146
|
|
PAW double counting = 10.37116715 -10.35451048
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65063657
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47388803 eV
|
|
|
|
energy without entropy = -23.47388803
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.006 -0.000 46.547
|
|
dielectric tensor component 3 : -0.001 -0.000 7.305
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0204: real time 0.0204
|
|
FORNL : cpu time 5.8710: real time 5.8762
|
|
STRESS: cpu time 14.6289: real time 14.6631
|
|
FORCOR: cpu time 0.0353: real time 0.0353
|
|
OFIELD: cpu time 0.0084: real time 0.0084
|
|
FORLOC: cpu time 0.0155: real time 0.0155
|
|
FORNL : cpu time 5.8743: real time 5.8709
|
|
STRESS: cpu time 13.9955: real time 13.9958
|
|
FORCOR: cpu time 0.0412: real time 0.0413
|
|
OFIELD: cpu time 0.0060: real time 0.0059
|
|
FORNLD: cpu time 889.3144: real time 890.5045
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.47805 0.00044 0.59173 ( 1.94584 0.00000 0.00016)
|
|
0.00049 43.49048 -0.00175 ( 0.00000 1.94654 -0.00000)
|
|
0.59170 -0.00182-81.61713 ( 0.00016 -0.00000 -3.82814)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52146 0.00001 0.00710
|
|
0.00001 0.52161 -0.00002
|
|
0.00710 -0.00002 -0.97888
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.55144 0.89144 2.52649 0.01015 -0.00010 2.62999 ( 0.21286 4.00000)
|
|
1.55144 4.45721 7.58139 0.01012 0.00017 2.62989 ( 0.21286 4.00000)
|
|
12.34447 0.00000 10.10826 -0.01974 -0.00005 2.90897 ( 0.21281 4.00000)
|
|
12.34447 0.00000 5.05336 -0.01978 0.00004 2.90905 ( 0.21281 4.00000)
|
|
0.00741 3.56576 2.52649 0.01023 -0.00019 2.62996 ( 0.21286 4.00000)
|
|
0.00741 1.78289 7.58139 0.01022 0.00020 2.62984 ( 0.21286 4.00000)
|
|
1.53629 2.67433 10.10826 -0.01989 0.00004 2.90917 ( 0.21281 4.00000)
|
|
1.53629 2.67433 5.05336 -0.01978 0.00001 2.90907 ( 0.21281 4.00000)
|
|
1.55144 6.24009 2.52649 0.01011 -0.00022 2.62990 ( 0.21286 4.00000)
|
|
1.55144 9.80586 7.58139 0.01026 0.00022 2.62985 ( 0.21286 4.00000)
|
|
12.34447 5.34865 10.10826 -0.01975 -0.00008 2.90904 ( 0.21281 4.00000)
|
|
12.34447 5.34865 5.05336 -0.01975 -0.00000 2.90906 ( 0.21281 4.00000)
|
|
0.00741 8.91441 2.52649 0.01010 -0.00027 2.62997 ( 0.21286 4.00000)
|
|
0.00741 7.13154 7.58139 0.01013 0.00021 2.62993 ( 0.21286 4.00000)
|
|
1.53629 8.02298 10.10826 -0.01970 -0.00004 2.90891 ( 0.21281 4.00000)
|
|
1.53629 8.02298 5.05336 -0.01971 0.00006 2.90909 ( 0.21281 4.00000)
|
|
4.63949 0.89144 2.52649 0.01019 -0.00025 2.62999 ( 0.21286 4.00000)
|
|
4.63949 4.45721 7.58139 0.01025 0.00015 2.62987 ( 0.21286 4.00000)
|
|
3.08032 0.00000 10.10826 -0.01977 0.00001 2.90910 ( 0.21281 4.00000)
|
|
3.08032 0.00000 5.05336 -0.01968 0.00001 2.90907 ( 0.21281 4.00000)
|
|
3.09546 3.56576 2.52649 0.01021 -0.00025 2.62990 ( 0.21286 4.00000)
|
|
3.09546 1.78289 7.58139 0.01013 0.00014 2.62985 ( 0.21286 4.00000)
|
|
4.62434 2.67433 10.10826 -0.01977 0.00003 2.90899 ( 0.21281 4.00000)
|
|
4.62434 2.67433 5.05336 -0.01969 0.00004 2.90905 ( 0.21281 4.00000)
|
|
4.63949 6.24009 2.52649 0.01031 -0.00022 2.62988 ( 0.21286 4.00000)
|
|
4.63949 9.80586 7.58139 0.01016 0.00016 2.62984 ( 0.21286 4.00000)
|
|
3.08032 5.34865 10.10826 -0.01969 -0.00004 2.90888 ( 0.21281 4.00000)
|
|
3.08032 5.34865 5.05336 -0.01973 0.00006 2.90901 ( 0.21281 4.00000)
|
|
3.09546 8.91441 2.52649 0.01022 -0.00016 2.62993 ( 0.21286 4.00000)
|
|
3.09546 7.13154 7.58139 0.01021 0.00025 2.62989 ( 0.21286 4.00000)
|
|
4.62434 8.02298 10.10826 -0.01965 -0.00005 2.90899 ( 0.21281 4.00000)
|
|
4.62434 8.02298 5.05336 -0.01968 -0.00001 2.90911 ( 0.21281 4.00000)
|
|
7.72754 0.89144 2.52649 0.01018 -0.00012 2.62996 ( 0.21286 4.00000)
|
|
7.72754 4.45721 7.58139 0.01020 0.00021 2.62995 ( 0.21286 4.00000)
|
|
6.16837 0.00000 10.10826 -0.01975 0.00001 2.90899 ( 0.21281 4.00000)
|
|
6.16837 0.00000 5.05336 -0.01974 0.00004 2.90907 ( 0.21281 4.00000)
|
|
6.18351 3.56576 2.52649 0.01023 -0.00018 2.62995 ( 0.21286 4.00000)
|
|
6.18351 1.78289 7.58139 0.01025 0.00015 2.62987 ( 0.21286 4.00000)
|
|
7.71239 2.67433 10.10826 -0.01975 -0.00003 2.90912 ( 0.21281 4.00000)
|
|
7.71239 2.67433 5.05336 -0.01978 -0.00001 2.90905 ( 0.21281 4.00000)
|
|
7.72754 6.24009 2.52649 0.01023 -0.00016 2.62991 ( 0.21286 4.00000)
|
|
7.72754 9.80586 7.58139 0.01021 0.00022 2.62986 ( 0.21286 4.00000)
|
|
6.16837 5.34865 10.10826 -0.01973 -0.00006 2.90903 ( 0.21281 4.00000)
|
|
6.16837 5.34865 5.05336 -0.01984 -0.00002 2.90897 ( 0.21281 4.00000)
|
|
6.18351 8.91441 2.52649 0.01017 -0.00025 2.62990 ( 0.21286 4.00000)
|
|
6.18351 7.13154 7.58139 0.01021 0.00023 2.62994 ( 0.21286 4.00000)
|
|
7.71239 8.02298 10.10826 -0.01974 -0.00008 2.90896 ( 0.21281 4.00000)
|
|
7.71239 8.02298 5.05336 -0.01974 -0.00008 2.90909 ( 0.21281 4.00000)
|
|
10.81559 0.89144 2.52649 0.01016 -0.00022 2.62993 ( 0.21286 4.00000)
|
|
10.81559 4.45721 7.58139 0.01022 0.00019 2.62987 ( 0.21286 4.00000)
|
|
9.25642 0.00000 10.10826 -0.01978 -0.00004 2.90910 ( 0.21281 4.00000)
|
|
9.25642 0.00000 5.05336 -0.01976 0.00000 2.90904 ( 0.21281 4.00000)
|
|
9.27156 3.56576 2.52649 0.01025 -0.00017 2.62988 ( 0.21286 4.00000)
|
|
9.27156 1.78289 7.58139 0.01017 0.00023 2.62987 ( 0.21286 4.00000)
|
|
10.80044 2.67433 10.10826 -0.01973 0.00005 2.90893 ( 0.21281 4.00000)
|
|
10.80044 2.67433 5.05336 -0.01976 0.00006 2.90903 ( 0.21281 4.00000)
|
|
10.81559 6.24009 2.52649 0.01018 -0.00018 2.62987 ( 0.21286 4.00000)
|
|
10.81559 9.80586 7.58139 0.01021 0.00020 2.62992 ( 0.21286 4.00000)
|
|
9.25642 5.34865 10.10826 -0.01975 0.00000 2.90897 ( 0.21281 4.00000)
|
|
9.25642 5.34865 5.05336 -0.01974 -0.00003 2.90902 ( 0.21281 4.00000)
|
|
9.27156 8.91441 2.52649 0.01021 -0.00015 2.62996 ( 0.21286 4.00000)
|
|
9.27156 7.13154 7.58139 0.01019 0.00018 2.62991 ( 0.21286 4.00000)
|
|
10.80044 8.02298 10.10826 -0.01974 -0.00005 2.90905 ( 0.21281 4.00000)
|
|
10.80044 8.02298 5.05336 -0.01976 0.00000 2.90903 ( 0.21281 4.00000)
|
|
1.56402 0.89144 4.42750 0.00192 -0.00011 -2.73246 ( -0.08975 4.00000)
|
|
1.56402 4.45721 9.48240 0.00193 0.00015 -2.73252 ( -0.08975 4.00000)
|
|
12.33294 0.00000 1.89353 0.00763 0.00012 -2.80310 ( -0.08959 4.00000)
|
|
12.33294 0.00000 6.94843 0.00744 0.00000 -2.80319 ( -0.08959 4.00000)
|
|
0.02000 3.56576 4.42750 0.00198 -0.00009 -2.73260 ( -0.08975 4.00000)
|
|
0.02000 1.78289 9.48240 0.00209 0.00023 -2.73253 ( -0.08975 4.00000)
|
|
1.52477 2.67433 1.89353 0.00748 0.00012 -2.80293 ( -0.08959 4.00000)
|
|
1.52477 2.67433 6.94843 0.00758 -0.00005 -2.80305 ( -0.08959 4.00000)
|
|
1.56402 6.24009 4.42750 0.00201 -0.00030 -2.73255 ( -0.08975 4.00000)
|
|
1.56402 9.80586 9.48240 0.00198 0.00018 -2.73256 ( -0.08975 4.00000)
|
|
12.33294 5.34865 1.89353 0.00778 0.00026 -2.80321 ( -0.08959 4.00000)
|
|
12.33294 5.34865 6.94843 0.00761 -0.00011 -2.80312 ( -0.08959 4.00000)
|
|
0.02000 8.91441 4.42750 0.00191 -0.00034 -2.73240 ( -0.08975 4.00000)
|
|
0.02000 7.13154 9.48240 0.00196 0.00027 -2.73274 ( -0.08975 4.00000)
|
|
1.52477 8.02298 1.89353 0.00763 0.00017 -2.80304 ( -0.08959 4.00000)
|
|
1.52477 8.02298 6.94843 0.00772 -0.00005 -2.80313 ( -0.08959 4.00000)
|
|
4.65207 0.89144 4.42750 0.00205 -0.00038 -2.73252 ( -0.08975 4.00000)
|
|
4.65207 4.45721 9.48240 0.00198 0.00018 -2.73254 ( -0.08975 4.00000)
|
|
3.06879 0.00000 1.89353 0.00762 0.00012 -2.80304 ( -0.08959 4.00000)
|
|
3.06879 0.00000 6.94843 0.00766 -0.00005 -2.80305 ( -0.08959 4.00000)
|
|
3.10805 3.56576 4.42750 0.00209 -0.00033 -2.73249 ( -0.08975 4.00000)
|
|
3.10805 1.78289 9.48240 0.00190 0.00004 -2.73262 ( -0.08975 4.00000)
|
|
4.61282 2.67433 1.89353 0.00763 0.00006 -2.80322 ( -0.08959 4.00000)
|
|
4.61282 2.67433 6.94843 0.00764 0.00009 -2.80310 ( -0.08959 4.00000)
|
|
4.65207 6.24009 4.42750 0.00199 -0.00023 -2.73245 ( -0.08975 4.00000)
|
|
4.65207 9.80586 9.48240 0.00201 0.00015 -2.73258 ( -0.08975 4.00000)
|
|
3.06879 5.34865 1.89353 0.00767 0.00013 -2.80322 ( -0.08959 4.00000)
|
|
3.06879 5.34865 6.94843 0.00762 -0.00003 -2.80316 ( -0.08959 4.00000)
|
|
3.10805 8.91441 4.42750 0.00189 -0.00014 -2.73257 ( -0.08975 4.00000)
|
|
3.10805 7.13154 9.48240 0.00189 0.00029 -2.73247 ( -0.08975 4.00000)
|
|
4.61282 8.02298 1.89353 0.00775 0.00014 -2.80314 ( -0.08959 4.00000)
|
|
4.61282 8.02298 6.94843 0.00762 -0.00014 -2.80320 ( -0.08959 4.00000)
|
|
7.74012 0.89144 4.42750 0.00195 -0.00007 -2.73239 ( -0.08975 4.00000)
|
|
7.74012 4.45721 9.48240 0.00200 0.00033 -2.73244 ( -0.08975 4.00000)
|
|
6.15684 0.00000 1.89353 0.00760 0.00010 -2.80314 ( -0.08959 4.00000)
|
|
6.15684 0.00000 6.94843 0.00767 0.00004 -2.80320 ( -0.08959 4.00000)
|
|
6.19610 3.56576 4.42750 0.00188 -0.00023 -2.73256 ( -0.08975 4.00000)
|
|
6.19610 1.78289 9.48240 0.00211 0.00014 -2.73253 ( -0.08975 4.00000)
|
|
7.70087 2.67433 1.89353 0.00761 0.00004 -2.80281 ( -0.08959 4.00000)
|
|
7.70087 2.67433 6.94843 0.00760 -0.00003 -2.80291 ( -0.08959 4.00000)
|
|
7.74012 6.24009 4.42750 0.00206 -0.00003 -2.73255 ( -0.08975 4.00000)
|
|
7.74012 9.80586 9.48240 0.00195 0.00019 -2.73256 ( -0.08975 4.00000)
|
|
6.15684 5.34865 1.89353 0.00749 0.00007 -2.80299 ( -0.08959 4.00000)
|
|
6.15684 5.34865 6.94843 0.00764 -0.00020 -2.80295 ( -0.08959 4.00000)
|
|
6.19610 8.91441 4.42750 0.00207 -0.00018 -2.73251 ( -0.08975 4.00000)
|
|
6.19610 7.13154 9.48240 0.00189 0.00027 -2.73251 ( -0.08975 4.00000)
|
|
7.70087 8.02298 1.89353 0.00762 -0.00006 -2.80313 ( -0.08959 4.00000)
|
|
7.70087 8.02298 6.94843 0.00766 -0.00008 -2.80309 ( -0.08959 4.00000)
|
|
10.82817 0.89144 4.42750 0.00202 -0.00025 -2.73259 ( -0.08975 4.00000)
|
|
10.82817 4.45721 9.48240 0.00196 0.00015 -2.73253 ( -0.08975 4.00000)
|
|
9.24489 0.00000 1.89353 0.00763 0.00001 -2.80315 ( -0.08959 4.00000)
|
|
9.24489 0.00000 6.94843 0.00770 0.00001 -2.80293 ( -0.08959 4.00000)
|
|
9.28415 3.56576 4.42750 0.00213 -0.00007 -2.73258 ( -0.08975 4.00000)
|
|
9.28415 1.78289 9.48240 0.00198 0.00031 -2.73240 ( -0.08975 4.00000)
|
|
10.78892 2.67433 1.89353 0.00767 0.00019 -2.80319 ( -0.08959 4.00000)
|
|
10.78892 2.67433 6.94843 0.00757 0.00004 -2.80317 ( -0.08959 4.00000)
|
|
10.82817 6.24009 4.42750 0.00195 -0.00003 -2.73257 ( -0.08975 4.00000)
|
|
10.82817 9.80586 9.48240 0.00202 0.00023 -2.73255 ( -0.08975 4.00000)
|
|
9.24489 5.34865 1.89353 0.00761 0.00002 -2.80327 ( -0.08959 4.00000)
|
|
9.24489 5.34865 6.94843 0.00759 -0.00006 -2.80312 ( -0.08959 4.00000)
|
|
9.28415 8.91441 4.42750 0.00199 -0.00003 -2.73253 ( -0.08975 4.00000)
|
|
9.28415 7.13154 9.48240 0.00190 0.00014 -2.73245 ( -0.08975 4.00000)
|
|
10.78892 8.02298 1.89353 0.00777 0.00002 -2.80312 ( -0.08959 4.00000)
|
|
10.78892 8.02298 6.94843 0.00758 -0.00011 -2.80307 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00200 0.00102 0.10603
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.015066 -0.000043 -0.000838
|
|
-0.000045 7.005147 -0.000029
|
|
-0.000841 -0.000009 7.305197
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.015066 -0.000043 -0.000838
|
|
-0.000045 7.005147 -0.000029
|
|
-0.000841 -0.000009 7.305197
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.40240 0.19494 0.16815 0.00001 -0.00031 48.68136
|
|
y -0.00022 0.00085 0.00065 -0.29672 48.57605 0.00025
|
|
z 43.47805 43.49048 -81.61713 0.00049 -0.00182 0.59173
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00483 0.00234 0.00202 0.00000 -0.00000 0.58386
|
|
y -0.00000 0.00001 0.00001 -0.00356 0.58260 0.00000
|
|
z 0.52146 0.52161 -0.97888 0.00001 -0.00002 0.00710
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.67359 -0.00279 -0.01222
|
|
2 -0.00276 2.67058 0.00022
|
|
3 0.01014 -0.00011 2.62917
|
|
ion 2
|
|
1 2.67353 0.00277 -0.01225
|
|
2 0.00272 2.67063 -0.00023
|
|
3 0.01010 0.00017 2.62906
|
|
ion 3
|
|
1 2.68132 0.00338 0.00917
|
|
2 0.00348 2.67816 -0.00006
|
|
3 -0.01975 -0.00005 2.90814
|
|
ion 4
|
|
1 2.68122 -0.00344 0.00918
|
|
2 -0.00343 2.67817 -0.00010
|
|
3 -0.01979 0.00004 2.90822
|
|
ion 5
|
|
1 2.67362 -0.00280 -0.01222
|
|
2 -0.00272 2.67062 0.00026
|
|
3 0.01021 -0.00020 2.62913
|
|
ion 6
|
|
1 2.67361 0.00274 -0.01216
|
|
2 0.00275 2.67072 -0.00023
|
|
3 0.01021 0.00020 2.62901
|
|
ion 7
|
|
1 2.68129 0.00346 0.00923
|
|
2 0.00336 2.67807 -0.00003
|
|
3 -0.01991 0.00003 2.90834
|
|
ion 8
|
|
1 2.68135 -0.00349 0.00919
|
|
2 -0.00346 2.67814 0.00006
|
|
3 -0.01979 -0.00000 2.90824
|
|
ion 9
|
|
1 2.67351 -0.00269 -0.01219
|
|
2 -0.00269 2.67068 0.00019
|
|
3 0.01009 -0.00023 2.62907
|
|
ion 10
|
|
1 2.67363 0.00279 -0.01213
|
|
2 0.00272 2.67073 -0.00014
|
|
3 0.01024 0.00022 2.62902
|
|
ion 11
|
|
1 2.68128 0.00344 0.00924
|
|
2 0.00344 2.67810 0.00001
|
|
3 -0.01977 -0.00009 2.90821
|
|
ion 12
|
|
1 2.68143 -0.00345 0.00925
|
|
2 -0.00345 2.67812 0.00003
|
|
3 -0.01977 -0.00001 2.90823
|
|
ion 13
|
|
1 2.67354 -0.00276 -0.01221
|
|
2 -0.00274 2.67063 0.00016
|
|
3 0.01008 -0.00028 2.62914
|
|
ion 14
|
|
1 2.67355 0.00277 -0.01226
|
|
2 0.00269 2.67057 -0.00020
|
|
3 0.01011 0.00020 2.62910
|
|
ion 15
|
|
1 2.68134 0.00340 0.00922
|
|
2 0.00343 2.67815 0.00005
|
|
3 -0.01971 -0.00004 2.90808
|
|
ion 16
|
|
1 2.68123 -0.00346 0.00918
|
|
2 -0.00345 2.67809 -0.00008
|
|
3 -0.01973 0.00005 2.90826
|
|
ion 17
|
|
1 2.67356 -0.00271 -0.01223
|
|
2 -0.00278 2.67065 0.00023
|
|
3 0.01017 -0.00025 2.62916
|
|
ion 18
|
|
1 2.67363 0.00265 -0.01220
|
|
2 0.00275 2.67066 -0.00022
|
|
3 0.01023 0.00014 2.62905
|
|
ion 19
|
|
1 2.68128 0.00349 0.00922
|
|
2 0.00332 2.67809 0.00001
|
|
3 -0.01978 0.00001 2.90827
|
|
ion 20
|
|
1 2.68141 -0.00346 0.00919
|
|
2 -0.00346 2.67815 -0.00001
|
|
3 -0.01970 0.00001 2.90824
|
|
ion 21
|
|
1 2.67356 -0.00274 -0.01220
|
|
2 -0.00274 2.67068 0.00021
|
|
3 0.01020 -0.00026 2.62907
|
|
ion 22
|
|
1 2.67356 0.00272 -0.01226
|
|
2 0.00268 2.67069 -0.00025
|
|
3 0.01011 0.00013 2.62902
|
|
ion 23
|
|
1 2.68136 0.00338 0.00920
|
|
2 0.00342 2.67815 -0.00003
|
|
3 -0.01978 0.00002 2.90816
|
|
ion 24
|
|
1 2.68127 -0.00349 0.00924
|
|
2 -0.00342 2.67810 -0.00004
|
|
3 -0.01971 0.00003 2.90822
|
|
ion 25
|
|
1 2.67364 -0.00274 -0.01222
|
|
2 -0.00269 2.67063 0.00022
|
|
3 0.01029 -0.00023 2.62905
|
|
ion 26
|
|
1 2.67356 0.00276 -0.01225
|
|
2 0.00264 2.67068 -0.00024
|
|
3 0.01015 0.00015 2.62902
|
|
ion 27
|
|
1 2.68136 0.00345 0.00920
|
|
2 0.00336 2.67818 0.00001
|
|
3 -0.01970 -0.00004 2.90805
|
|
ion 28
|
|
1 2.68123 -0.00346 0.00920
|
|
2 -0.00342 2.67814 -0.00001
|
|
3 -0.01974 0.00005 2.90818
|
|
ion 29
|
|
1 2.67363 -0.00277 -0.01222
|
|
2 -0.00267 2.67058 0.00021
|
|
3 0.01020 -0.00017 2.62910
|
|
ion 30
|
|
1 2.67364 0.00268 -0.01219
|
|
2 0.00274 2.67068 -0.00014
|
|
3 0.01020 0.00024 2.62906
|
|
ion 31
|
|
1 2.68131 0.00350 0.00925
|
|
2 0.00338 2.67808 0.00004
|
|
3 -0.01966 -0.00006 2.90816
|
|
ion 32
|
|
1 2.68138 -0.00348 0.00918
|
|
2 -0.00342 2.67810 -0.00002
|
|
3 -0.01970 -0.00002 2.90828
|
|
ion 33
|
|
1 2.67353 -0.00276 -0.01225
|
|
2 -0.00273 2.67069 0.00014
|
|
3 0.01016 -0.00013 2.62913
|
|
ion 34
|
|
1 2.67353 0.00276 -0.01224
|
|
2 0.00271 2.67071 -0.00015
|
|
3 0.01018 0.00020 2.62913
|
|
ion 35
|
|
1 2.68135 0.00342 0.00917
|
|
2 0.00340 2.67810 0.00004
|
|
3 -0.01976 0.00000 2.90816
|
|
ion 36
|
|
1 2.68124 -0.00343 0.00924
|
|
2 -0.00343 2.67815 -0.00002
|
|
3 -0.01976 0.00003 2.90825
|
|
ion 37
|
|
1 2.67364 -0.00274 -0.01223
|
|
2 -0.00267 2.67065 0.00016
|
|
3 0.01021 -0.00019 2.62912
|
|
ion 38
|
|
1 2.67364 0.00265 -0.01219
|
|
2 0.00277 2.67062 -0.00024
|
|
3 0.01023 0.00014 2.62904
|
|
ion 39
|
|
1 2.68127 0.00344 0.00925
|
|
2 0.00344 2.67813 0.00001
|
|
3 -0.01977 -0.00003 2.90829
|
|
ion 40
|
|
1 2.68137 -0.00351 0.00922
|
|
2 -0.00348 2.67812 -0.00004
|
|
3 -0.01979 -0.00001 2.90822
|
|
ion 41
|
|
1 2.67355 -0.00268 -0.01218
|
|
2 -0.00271 2.67061 0.00029
|
|
3 0.01021 -0.00017 2.62908
|
|
ion 42
|
|
1 2.67362 0.00269 -0.01221
|
|
2 0.00271 2.67066 -0.00020
|
|
3 0.01020 0.00022 2.62903
|
|
ion 43
|
|
1 2.68129 0.00345 0.00923
|
|
2 0.00342 2.67810 -0.00002
|
|
3 -0.01974 -0.00007 2.90820
|
|
ion 44
|
|
1 2.68144 -0.00348 0.00920
|
|
2 -0.00346 2.67815 -0.00006
|
|
3 -0.01985 -0.00002 2.90814
|
|
ion 45
|
|
1 2.67356 -0.00270 -0.01220
|
|
2 -0.00276 2.67062 0.00022
|
|
3 0.01015 -0.00026 2.62908
|
|
ion 46
|
|
1 2.67358 0.00278 -0.01223
|
|
2 0.00272 2.67064 -0.00023
|
|
3 0.01020 0.00022 2.62911
|
|
ion 47
|
|
1 2.68136 0.00342 0.00918
|
|
2 0.00340 2.67812 0.00001
|
|
3 -0.01976 -0.00009 2.90813
|
|
ion 48
|
|
1 2.68123 -0.00343 0.00921
|
|
2 -0.00347 2.67816 -0.00002
|
|
3 -0.01975 -0.00008 2.90826
|
|
ion 49
|
|
1 2.67360 -0.00275 -0.01224
|
|
2 -0.00272 2.67062 0.00024
|
|
3 0.01014 -0.00022 2.62910
|
|
ion 50
|
|
1 2.67360 0.00269 -0.01220
|
|
2 0.00268 2.67069 -0.00027
|
|
3 0.01020 0.00018 2.62904
|
|
ion 51
|
|
1 2.68127 0.00343 0.00929
|
|
2 0.00340 2.67814 0.00006
|
|
3 -0.01979 -0.00005 2.90827
|
|
ion 52
|
|
1 2.68142 -0.00348 0.00924
|
|
2 -0.00349 2.67812 -0.00004
|
|
3 -0.01978 -0.00001 2.90822
|
|
ion 53
|
|
1 2.67358 -0.00274 -0.01215
|
|
2 -0.00271 2.67061 0.00026
|
|
3 0.01024 -0.00018 2.62905
|
|
ion 54
|
|
1 2.67358 0.00273 -0.01226
|
|
2 0.00268 2.67067 -0.00018
|
|
3 0.01015 0.00022 2.62904
|
|
ion 55
|
|
1 2.68134 0.00340 0.00915
|
|
2 0.00342 2.67814 -0.00004
|
|
3 -0.01974 0.00005 2.90810
|
|
ion 56
|
|
1 2.68126 -0.00344 0.00917
|
|
2 -0.00341 2.67813 -0.00007
|
|
3 -0.01977 0.00005 2.90820
|
|
ion 57
|
|
1 2.67354 -0.00273 -0.01225
|
|
2 -0.00280 2.67065 0.00018
|
|
3 0.01017 -0.00019 2.62904
|
|
ion 58
|
|
1 2.67358 0.00273 -0.01224
|
|
2 0.00268 2.67060 -0.00021
|
|
3 0.01019 0.00019 2.62909
|
|
ion 59
|
|
1 2.68137 0.00345 0.00918
|
|
2 0.00339 2.67808 -0.00002
|
|
3 -0.01977 -0.00001 2.90815
|
|
ion 60
|
|
1 2.68124 -0.00344 0.00920
|
|
2 -0.00345 2.67817 -0.00006
|
|
3 -0.01976 -0.00003 2.90819
|
|
ion 61
|
|
1 2.67357 -0.00276 -0.01226
|
|
2 -0.00275 2.67067 0.00018
|
|
3 0.01020 -0.00016 2.62913
|
|
ion 62
|
|
1 2.67362 0.00272 -0.01216
|
|
2 0.00275 2.67067 -0.00025
|
|
3 0.01018 0.00017 2.62908
|
|
ion 63
|
|
1 2.68128 0.00347 0.00928
|
|
2 0.00340 2.67812 0.00001
|
|
3 -0.01975 -0.00006 2.90823
|
|
ion 64
|
|
1 2.68146 -0.00342 0.00925
|
|
2 -0.00347 2.67810 0.00003
|
|
3 -0.01977 -0.00001 2.90820
|
|
ion 65
|
|
1 -2.69966 -0.00084 -0.00525
|
|
2 -0.00092 -2.69696 0.00037
|
|
3 0.00191 -0.00011 -2.73329
|
|
ion 66
|
|
1 -2.69974 0.00076 -0.00522
|
|
2 0.00092 -2.69674 -0.00020
|
|
3 0.00191 0.00014 -2.73334
|
|
ion 67
|
|
1 -2.65522 0.00635 0.00823
|
|
2 0.00632 -2.65181 -0.00007
|
|
3 0.00762 0.00011 -2.80393
|
|
ion 68
|
|
1 -2.65508 -0.00619 0.00816
|
|
2 -0.00608 -2.65192 0.00005
|
|
3 0.00742 -0.00000 -2.80401
|
|
ion 69
|
|
1 -2.69978 -0.00086 -0.00516
|
|
2 -0.00099 -2.69695 0.00043
|
|
3 0.00196 -0.00010 -2.73343
|
|
ion 70
|
|
1 -2.69994 0.00104 -0.00521
|
|
2 0.00105 -2.69695 -0.00032
|
|
3 0.00208 0.00022 -2.73336
|
|
ion 71
|
|
1 -2.65524 0.00634 0.00817
|
|
2 0.00624 -2.65178 0.00007
|
|
3 0.00747 0.00011 -2.80376
|
|
ion 72
|
|
1 -2.65516 -0.00640 0.00817
|
|
2 -0.00625 -2.65195 -0.00002
|
|
3 0.00756 -0.00005 -2.80387
|
|
ion 73
|
|
1 -2.69973 -0.00104 -0.00514
|
|
2 -0.00103 -2.69694 0.00030
|
|
3 0.00199 -0.00031 -2.73338
|
|
ion 74
|
|
1 -2.69984 0.00099 -0.00518
|
|
2 0.00103 -2.69682 -0.00021
|
|
3 0.00196 0.00018 -2.73339
|
|
ion 75
|
|
1 -2.65516 0.00634 0.00810
|
|
2 0.00634 -2.65179 0.00001
|
|
3 0.00776 0.00025 -2.80403
|
|
ion 76
|
|
1 -2.65511 -0.00630 0.00807
|
|
2 -0.00622 -2.65189 -0.00004
|
|
3 0.00760 -0.00012 -2.80395
|
|
ion 77
|
|
1 -2.69969 -0.00109 -0.00515
|
|
2 -0.00097 -2.69695 0.00017
|
|
3 0.00189 -0.00035 -2.73323
|
|
ion 78
|
|
1 -2.69970 0.00083 -0.00517
|
|
2 0.00089 -2.69686 -0.00020
|
|
3 0.00194 0.00026 -2.73357
|
|
ion 79
|
|
1 -2.65514 0.00629 0.00806
|
|
2 0.00624 -2.65186 -0.00000
|
|
3 0.00761 0.00017 -2.80387
|
|
ion 80
|
|
1 -2.65515 -0.00617 0.00820
|
|
2 -0.00626 -2.65187 -0.00001
|
|
3 0.00771 -0.00006 -2.80396
|
|
ion 81
|
|
1 -2.69972 -0.00105 -0.00503
|
|
2 -0.00102 -2.69687 0.00030
|
|
3 0.00203 -0.00038 -2.73335
|
|
ion 82
|
|
1 -2.69975 0.00087 -0.00511
|
|
2 0.00101 -2.69689 -0.00039
|
|
3 0.00196 0.00017 -2.73337
|
|
ion 83
|
|
1 -2.65524 0.00644 0.00820
|
|
2 0.00628 -2.65179 0.00017
|
|
3 0.00760 0.00011 -2.80387
|
|
ion 84
|
|
1 -2.65502 -0.00629 0.00817
|
|
2 -0.00614 -2.65193 -0.00010
|
|
3 0.00764 -0.00006 -2.80388
|
|
ion 85
|
|
1 -2.69968 -0.00101 -0.00512
|
|
2 -0.00105 -2.69687 0.00024
|
|
3 0.00207 -0.00034 -2.73332
|
|
ion 86
|
|
1 -2.69978 0.00083 -0.00521
|
|
2 0.00087 -2.69681 -0.00025
|
|
3 0.00189 0.00004 -2.73344
|
|
ion 87
|
|
1 -2.65512 0.00618 0.00814
|
|
2 0.00637 -2.65180 -0.00016
|
|
3 0.00762 0.00005 -2.80405
|
|
ion 88
|
|
1 -2.65519 -0.00602 0.00810
|
|
2 -0.00631 -2.65188 -0.00017
|
|
3 0.00762 0.00008 -2.80393
|
|
ion 89
|
|
1 -2.69968 -0.00082 -0.00528
|
|
2 -0.00088 -2.69702 0.00029
|
|
3 0.00198 -0.00024 -2.73328
|
|
ion 90
|
|
1 -2.69979 0.00086 -0.00520
|
|
2 0.00089 -2.69692 -0.00031
|
|
3 0.00199 0.00014 -2.73341
|
|
ion 91
|
|
1 -2.65519 0.00622 0.00817
|
|
2 0.00632 -2.65184 0.00004
|
|
3 0.00766 0.00012 -2.80405
|
|
ion 92
|
|
1 -2.65519 -0.00617 0.00804
|
|
2 -0.00621 -2.65198 -0.00008
|
|
3 0.00760 -0.00004 -2.80399
|
|
ion 93
|
|
1 -2.69963 -0.00087 -0.00528
|
|
2 -0.00082 -2.69702 0.00023
|
|
3 0.00188 -0.00015 -2.73340
|
|
ion 94
|
|
1 -2.69987 0.00084 -0.00509
|
|
2 0.00087 -2.69687 -0.00024
|
|
3 0.00188 0.00028 -2.73330
|
|
ion 95
|
|
1 -2.65529 0.00641 0.00814
|
|
2 0.00622 -2.65184 0.00007
|
|
3 0.00773 0.00013 -2.80397
|
|
ion 96
|
|
1 -2.65512 -0.00635 0.00820
|
|
2 -0.00620 -2.65196 0.00006
|
|
3 0.00760 -0.00015 -2.80403
|
|
ion 97
|
|
1 -2.69983 -0.00078 -0.00520
|
|
2 -0.00097 -2.69687 0.00020
|
|
3 0.00194 -0.00008 -2.73321
|
|
ion 98
|
|
1 -2.69981 0.00090 -0.00525
|
|
2 0.00093 -2.69680 -0.00028
|
|
3 0.00199 0.00032 -2.73327
|
|
ion 99
|
|
1 -2.65510 0.00622 0.00825
|
|
2 0.00642 -2.65184 0.00005
|
|
3 0.00759 0.00009 -2.80397
|
|
ion 100
|
|
1 -2.65516 -0.00615 0.00809
|
|
2 -0.00622 -2.65184 -0.00019
|
|
3 0.00766 0.00003 -2.80403
|
|
ion 101
|
|
1 -2.69973 -0.00072 -0.00529
|
|
2 -0.00093 -2.69691 0.00014
|
|
3 0.00186 -0.00024 -2.73339
|
|
ion 102
|
|
1 -2.69979 0.00096 -0.00508
|
|
2 0.00097 -2.69685 -0.00024
|
|
3 0.00210 0.00013 -2.73336
|
|
ion 103
|
|
1 -2.65529 0.00637 0.00820
|
|
2 0.00613 -2.65180 0.00000
|
|
3 0.00759 0.00003 -2.80364
|
|
ion 104
|
|
1 -2.65512 -0.00638 0.00821
|
|
2 -0.00621 -2.65191 0.00007
|
|
3 0.00759 -0.00004 -2.80374
|
|
ion 105
|
|
1 -2.69963 -0.00112 -0.00501
|
|
2 -0.00087 -2.69696 0.00035
|
|
3 0.00205 -0.00004 -2.73338
|
|
ion 106
|
|
1 -2.69980 0.00087 -0.00515
|
|
2 0.00102 -2.69695 -0.00024
|
|
3 0.00194 0.00018 -2.73338
|
|
ion 107
|
|
1 -2.65524 0.00638 0.00816
|
|
2 0.00617 -2.65191 0.00010
|
|
3 0.00748 0.00006 -2.80382
|
|
ion 108
|
|
1 -2.65506 -0.00631 0.00825
|
|
2 -0.00618 -2.65195 -0.00005
|
|
3 0.00762 -0.00021 -2.80378
|
|
ion 109
|
|
1 -2.69960 -0.00116 -0.00504
|
|
2 -0.00099 -2.69699 0.00039
|
|
3 0.00205 -0.00019 -2.73334
|
|
ion 110
|
|
1 -2.69979 0.00092 -0.00517
|
|
2 0.00092 -2.69695 -0.00030
|
|
3 0.00188 0.00026 -2.73333
|
|
ion 111
|
|
1 -2.65512 0.00632 0.00821
|
|
2 0.00632 -2.65171 0.00015
|
|
3 0.00760 -0.00006 -2.80396
|
|
ion 112
|
|
1 -2.65516 -0.00611 0.00824
|
|
2 -0.00622 -2.65189 0.00004
|
|
3 0.00764 -0.00009 -2.80392
|
|
ion 113
|
|
1 -2.69959 -0.00113 -0.00513
|
|
2 -0.00085 -2.69696 0.00018
|
|
3 0.00200 -0.00025 -2.73342
|
|
ion 114
|
|
1 -2.69983 0.00097 -0.00511
|
|
2 0.00089 -2.69699 -0.00030
|
|
3 0.00195 0.00014 -2.73336
|
|
ion 115
|
|
1 -2.65516 0.00630 0.00809
|
|
2 0.00628 -2.65176 0.00004
|
|
3 0.00762 0.00000 -2.80398
|
|
ion 116
|
|
1 -2.65511 -0.00627 0.00809
|
|
2 -0.00621 -2.65194 -0.00009
|
|
3 0.00769 0.00000 -2.80376
|
|
ion 117
|
|
1 -2.69955 -0.00112 -0.00502
|
|
2 -0.00093 -2.69696 0.00028
|
|
3 0.00211 -0.00008 -2.73341
|
|
ion 118
|
|
1 -2.69978 0.00086 -0.00524
|
|
2 0.00081 -2.69687 -0.00019
|
|
3 0.00197 0.00030 -2.73323
|
|
ion 119
|
|
1 -2.65523 0.00632 0.00829
|
|
2 0.00629 -2.65184 0.00000
|
|
3 0.00766 0.00018 -2.80402
|
|
ion 120
|
|
1 -2.65516 -0.00614 0.00823
|
|
2 -0.00617 -2.65196 -0.00001
|
|
3 0.00756 0.00003 -2.80400
|
|
ion 121
|
|
1 -2.69978 -0.00082 -0.00521
|
|
2 -0.00103 -2.69700 0.00029
|
|
3 0.00193 -0.00003 -2.73340
|
|
ion 122
|
|
1 -2.69974 0.00086 -0.00508
|
|
2 0.00089 -2.69690 -0.00025
|
|
3 0.00200 0.00022 -2.73337
|
|
ion 123
|
|
1 -2.65517 0.00637 0.00833
|
|
2 0.00629 -2.65184 0.00014
|
|
3 0.00760 0.00001 -2.80409
|
|
ion 124
|
|
1 -2.65517 -0.00611 0.00815
|
|
2 -0.00606 -2.65195 0.00002
|
|
3 0.00758 -0.00007 -2.80395
|
|
ion 125
|
|
1 -2.69985 -0.00074 -0.00528
|
|
2 -0.00108 -2.69688 0.00032
|
|
3 0.00197 -0.00004 -2.73336
|
|
ion 126
|
|
1 -2.69980 0.00092 -0.00516
|
|
2 0.00100 -2.69687 -0.00023
|
|
3 0.00188 0.00013 -2.73328
|
|
ion 127
|
|
1 -2.65513 0.00625 0.00807
|
|
2 0.00632 -2.65173 0.00009
|
|
3 0.00776 0.00001 -2.80395
|
|
ion 128
|
|
1 -2.65510 -0.00626 0.00812
|
|
2 -0.00631 -2.65193 -0.00008
|
|
3 0.00756 -0.00011 -2.80390
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 12094.2347: real time 12116.6270
|
|
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): 12143.381
|
|
User time (sec): 11993.518
|
|
System time (sec): 149.864
|
|
Elapsed time (sec): 12166.080
|
|
|
|
Maximum memory used (kb): 11812496.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24727259
|
|
Major page faults: 0
|
|
Voluntary context switches: 227707
|