10614 lines
432 KiBLFS
Plaintext
10614 lines
432 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 22:01:20
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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 0.124 0.083 0.250- 67 1.87 71 1.89 65 1.90 83 1.92 5 3.09 21 3.09 13 3.09 17 3.09
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49 3.09 29 3.09 4 3.09 8 3.09 20 3.09 3 3.09 7 3.09 19 3.09
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2 0.124 0.417 0.750- 76 1.87 72 1.89 66 1.90 92 1.92 6 3.09 14 3.09 22 3.09 30 3.09
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18 3.09 50 3.09 11 3.09 7 3.09 27 3.09 12 3.09 8 3.09 28 3.09
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3 0.999 0.000 1.000- 122 1.87 70 1.89 67 1.90 74 1.91 55 3.09 63 3.09 51 3.09 15 3.09
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7 3.09 19 3.09 10 3.09 6 3.09 58 3.09 1 3.09 13 3.09 49 3.09
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4 0.999 0.000 0.500- 113 1.87 77 1.89 68 1.90 65 1.91 56 3.09 64 3.09 52 3.09 8 3.09
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16 3.09 20 3.09 1 3.09 13 3.09 49 3.09 10 3.09 6 3.09 58 3.09
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5 0.999 0.333 0.250- 119 1.87 75 1.89 69 1.90 71 1.92 1 3.09 49 3.09 9 3.09 57 3.09
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21 3.09 53 3.09 56 3.09 12 3.09 8 3.09 55 3.09 11 3.09 7 3.09
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6 0.999 0.167 0.750- 120 1.87 68 1.89 70 1.90 72 1.92 2 3.09 10 3.09 50 3.09 58 3.09
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22 3.09 54 3.09 55 3.09 3 3.09 7 3.09 56 3.09 4 3.09 8 3.09
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7 0.124 0.250 1.000- 70 1.87 66 1.89 71 1.90 86 1.91 19 3.09 27 3.09 3 3.09 11 3.09
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23 3.09 55 3.09 22 3.09 2 3.09 6 3.09 21 3.09 1 3.09 5 3.09
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8 0.124 0.250 0.500- 69 1.87 65 1.89 72 1.90 85 1.91 20 3.09 28 3.09 4 3.09 12 3.09
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24 3.09 56 3.09 21 3.09 1 3.09 5 3.09 22 3.09 2 3.09 6 3.09
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9 0.124 0.583 0.250- 75 1.87 79 1.89 73 1.90 91 1.92 5 3.09 13 3.09 21 3.09 29 3.09
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25 3.09 57 3.09 12 3.09 16 3.09 28 3.09 11 3.09 15 3.09 27 3.09
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10 0.124 0.917 0.750- 68 1.87 80 1.89 74 1.90 84 1.92 6 3.09 14 3.09 22 3.09 30 3.09
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26 3.09 58 3.09 3 3.09 15 3.09 19 3.09 4 3.09 16 3.09 20 3.09
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11 0.999 0.500 1.000- 114 1.87 78 1.89 75 1.90 66 1.91 55 3.09 63 3.09 59 3.09 15 3.09
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7 3.09 27 3.09 2 3.09 14 3.09 50 3.09 9 3.09 5 3.09 57 3.09
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12 0.999 0.500 0.500- 121 1.87 69 1.89 76 1.90 73 1.91 56 3.09 64 3.09 60 3.09 16 3.09
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8 3.09 28 3.09 9 3.09 5 3.09 57 3.09 2 3.09 14 3.09 50 3.09
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13 0.999 0.833 0.250- 127 1.87 67 1.89 77 1.90 79 1.92 9 3.09 57 3.09 29 3.09 1 3.09
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49 3.09 61 3.09 64 3.09 4 3.09 16 3.09 63 3.09 3 3.09 15 3.09
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14 0.999 0.667 0.750- 128 1.87 76 1.89 78 1.90 80 1.92 2 3.09 10 3.09 50 3.09 58 3.09
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30 3.09 62 3.09 63 3.09 11 3.09 15 3.09 64 3.09 12 3.09 16 3.09
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15 0.124 0.750 1.000- 78 1.87 74 1.89 79 1.90 94 1.91 19 3.09 27 3.09 3 3.09 11 3.09
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31 3.09 63 3.09 30 3.09 10 3.09 14 3.09 29 3.09 9 3.09 13 3.09
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16 0.124 0.750 0.500- 77 1.87 73 1.89 80 1.90 93 1.91 28 3.09 20 3.09 12 3.09 4 3.09
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32 3.09 64 3.09 29 3.09 9 3.09 13 3.09 30 3.09 10 3.09 14 3.09
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17 0.374 0.083 0.250- 83 1.87 87 1.89 81 1.90 99 1.92 21 3.09 37 3.09 33 3.09 1 3.09
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29 3.09 45 3.09 20 3.09 24 3.09 36 3.09 19 3.09 23 3.09 35 3.09
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18 0.374 0.417 0.750- 92 1.87 88 1.89 82 1.90 108 1.92 22 3.09 30 3.09 38 3.09 46 3.09
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2 3.09 34 3.09 27 3.09 23 3.09 43 3.09 28 3.09 24 3.09 44 3.09
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19 0.249 0.000 1.000- 74 1.87 86 1.89 83 1.90 90 1.91 7 3.09 15 3.09 23 3.09 31 3.09
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35 3.09 3 3.09 26 3.09 22 3.09 10 3.09 17 3.09 29 3.09 1 3.09
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20 0.249 0.000 0.500- 65 1.87 93 1.89 84 1.90 81 1.91 8 3.09 24 3.09 16 3.09 32 3.09
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36 3.09 4 3.09 17 3.09 29 3.09 1 3.09 26 3.09 22 3.09 10 3.09
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21 0.249 0.333 0.250- 71 1.87 91 1.89 85 1.90 87 1.92 1 3.09 17 3.09 9 3.09 25 3.09
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5 3.09 37 3.09 8 3.09 28 3.09 24 3.09 7 3.09 27 3.09 23 3.09
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22 0.249 0.167 0.750- 72 1.87 84 1.89 86 1.90 88 1.92 2 3.09 10 3.09 18 3.09 26 3.09
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6 3.09 38 3.09 7 3.09 19 3.09 23 3.09 8 3.09 20 3.09 24 3.09
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23 0.374 0.250 1.000- 86 1.87 82 1.89 87 1.90 102 1.91 19 3.09 27 3.09 35 3.09 43 3.09
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39 3.09 7 3.09 38 3.09 18 3.09 22 3.09 37 3.09 17 3.09 21 3.09
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24 0.374 0.250 0.500- 85 1.87 81 1.89 88 1.90 101 1.91 20 3.09 36 3.09 28 3.09 44 3.09
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40 3.09 8 3.09 37 3.09 17 3.09 21 3.09 38 3.09 18 3.09 22 3.09
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25 0.374 0.583 0.250- 91 1.87 95 1.89 89 1.90 107 1.92 21 3.09 29 3.09 37 3.09 45 3.09
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41 3.09 9 3.09 28 3.09 32 3.09 44 3.09 27 3.09 31 3.09 43 3.09
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26 0.374 0.917 0.750- 84 1.87 96 1.89 90 1.90 100 1.92 22 3.09 30 3.09 38 3.09 46 3.09
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42 3.09 10 3.09 19 3.09 31 3.09 35 3.09 20 3.09 32 3.09 36 3.09
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27 0.249 0.500 1.000- 66 1.87 94 1.89 91 1.90 82 1.91 7 3.09 15 3.09 23 3.09 31 3.09
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43 3.09 11 3.09 18 3.09 30 3.09 2 3.09 25 3.09 21 3.09 9 3.09
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28 0.249 0.500 0.500- 73 1.87 85 1.89 92 1.90 89 1.91 8 3.09 16 3.09 24 3.09 32 3.09
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44 3.09 12 3.09 25 3.09 21 3.09 9 3.09 18 3.09 30 3.09 2 3.09
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29 0.249 0.833 0.250- 79 1.87 83 1.89 93 1.90 95 1.92 9 3.09 25 3.09 13 3.09 45 3.09
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1 3.09 17 3.09 16 3.09 20 3.09 32 3.09 15 3.09 19 3.09 31 3.09
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30 0.249 0.667 0.750- 80 1.87 92 1.89 94 1.90 96 1.92 2 3.09 10 3.09 18 3.09 26 3.09
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14 3.09 46 3.09 15 3.09 27 3.09 31 3.09 16 3.09 28 3.09 32 3.09
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31 0.374 0.750 1.000- 94 1.87 90 1.89 95 1.90 110 1.91 19 3.09 27 3.09 35 3.09 43 3.09
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15 3.09 47 3.09 46 3.09 26 3.09 30 3.09 45 3.09 25 3.09 29 3.09
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32 0.374 0.750 0.500- 93 1.87 89 1.89 96 1.90 109 1.91 28 3.09 44 3.09 36 3.09 20 3.09
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16 3.09 48 3.09 45 3.09 25 3.09 29 3.09 46 3.09 26 3.09 30 3.09
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33 0.624 0.083 0.250- 99 1.87 103 1.89 97 1.90 115 1.92 37 3.09 53 3.09 49 3.09 17 3.09
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45 3.09 61 3.09 36 3.09 40 3.09 52 3.09 35 3.09 39 3.09 51 3.09
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34 0.624 0.417 0.750- 108 1.87 104 1.89 98 1.90 124 1.92 38 3.09 46 3.09 54 3.09 62 3.09
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18 3.09 50 3.09 43 3.09 39 3.09 59 3.09 44 3.09 40 3.09 60 3.09
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35 0.499 0.000 1.000- 90 1.87 102 1.89 99 1.90 106 1.91 23 3.09 31 3.09 39 3.09 47 3.09
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19 3.09 51 3.09 42 3.09 38 3.09 26 3.09 33 3.09 45 3.09 17 3.09
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36 0.499 0.000 0.500- 81 1.87 109 1.89 100 1.90 97 1.91 24 3.09 40 3.09 32 3.09 48 3.09
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20 3.09 52 3.09 33 3.09 45 3.09 17 3.09 42 3.09 38 3.09 26 3.09
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37 0.499 0.333 0.250- 87 1.87 107 1.89 101 1.90 103 1.92 17 3.09 33 3.09 25 3.09 41 3.09
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21 3.09 53 3.09 24 3.09 44 3.09 40 3.09 23 3.09 43 3.09 39 3.09
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38 0.499 0.167 0.750- 88 1.87 100 1.89 102 1.90 104 1.92 18 3.09 26 3.09 34 3.09 42 3.09
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22 3.09 54 3.09 23 3.09 35 3.09 39 3.09 24 3.09 36 3.09 40 3.09
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39 0.624 0.250 1.000- 102 1.87 98 1.89 103 1.90 118 1.91 35 3.09 43 3.09 51 3.09 59 3.09
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55 3.09 23 3.09 54 3.09 34 3.09 38 3.09 53 3.09 33 3.09 37 3.09
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40 0.624 0.250 0.500- 101 1.87 97 1.89 104 1.90 117 1.91 36 3.09 52 3.09 44 3.09 60 3.09
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56 3.09 24 3.09 53 3.09 33 3.09 37 3.09 54 3.09 34 3.09 38 3.09
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41 0.624 0.583 0.250- 107 1.87 111 1.89 105 1.90 123 1.92 37 3.09 45 3.09 53 3.09 61 3.09
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57 3.09 25 3.09 44 3.09 48 3.09 60 3.09 43 3.09 47 3.09 59 3.09
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42 0.624 0.917 0.750- 100 1.87 112 1.89 106 1.90 116 1.92 38 3.09 46 3.09 54 3.09 62 3.09
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58 3.09 26 3.09 35 3.09 47 3.09 51 3.09 36 3.09 48 3.09 52 3.09
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43 0.499 0.500 1.000- 82 1.87 110 1.89 107 1.90 98 1.91 23 3.09 31 3.09 39 3.09 47 3.09
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27 3.09 59 3.09 34 3.09 46 3.09 18 3.09 41 3.09 37 3.09 25 3.09
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44 0.499 0.500 0.500- 89 1.87 101 1.89 108 1.90 105 1.91 24 3.09 32 3.09 40 3.09 48 3.09
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28 3.09 60 3.09 41 3.09 37 3.09 25 3.09 34 3.09 46 3.09 18 3.09
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45 0.499 0.833 0.250- 95 1.87 99 1.89 109 1.90 111 1.92 25 3.09 41 3.09 29 3.09 61 3.09
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17 3.09 33 3.09 32 3.09 36 3.09 48 3.09 31 3.09 35 3.09 47 3.09
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46 0.499 0.667 0.750- 96 1.87 108 1.89 110 1.90 112 1.92 18 3.09 26 3.09 34 3.09 42 3.09
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30 3.09 62 3.09 31 3.09 43 3.09 47 3.09 32 3.09 44 3.09 48 3.09
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47 0.624 0.750 1.000- 110 1.87 106 1.89 111 1.90 126 1.91 35 3.09 43 3.09 51 3.09 59 3.09
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31 3.09 63 3.09 62 3.09 42 3.09 46 3.09 61 3.09 41 3.09 45 3.09
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48 0.624 0.750 0.500- 109 1.87 105 1.89 112 1.90 125 1.91 44 3.09 60 3.09 52 3.09 36 3.09
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32 3.09 64 3.09 61 3.09 41 3.09 45 3.09 62 3.09 42 3.09 46 3.09
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49 0.874 0.083 0.250- 115 1.87 119 1.89 113 1.90 67 1.92 53 3.09 5 3.09 33 3.09 1 3.09
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61 3.09 13 3.09 52 3.09 56 3.09 4 3.09 51 3.09 55 3.09 3 3.09
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50 0.874 0.417 0.750- 124 1.87 120 1.89 114 1.90 76 1.92 54 3.09 62 3.09 6 3.09 14 3.09
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2 3.09 34 3.09 59 3.09 55 3.09 11 3.09 60 3.09 56 3.09 12 3.09
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51 0.749 0.000 1.000- 106 1.87 118 1.89 115 1.90 122 1.91 3 3.09 39 3.09 47 3.09 55 3.09
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63 3.09 35 3.09 58 3.09 54 3.09 42 3.09 49 3.09 61 3.09 33 3.09
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52 0.749 0.000 0.500- 97 1.87 125 1.89 116 1.90 113 1.91 4 3.09 40 3.09 56 3.09 48 3.09
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64 3.09 36 3.09 49 3.09 61 3.09 33 3.09 58 3.09 54 3.09 42 3.09
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53 0.749 0.333 0.250- 103 1.87 123 1.89 117 1.90 119 1.92 33 3.09 49 3.09 41 3.09 57 3.09
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37 3.09 5 3.09 40 3.09 60 3.09 56 3.09 39 3.09 59 3.09 55 3.09
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54 0.749 0.167 0.750- 104 1.87 116 1.89 118 1.90 120 1.92 34 3.09 42 3.09 50 3.09 58 3.09
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38 3.09 6 3.09 39 3.09 51 3.09 55 3.09 40 3.09 52 3.09 56 3.09
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55 0.874 0.250 1.000- 118 1.87 114 1.89 119 1.90 70 1.91 3 3.09 11 3.09 51 3.09 59 3.09
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7 3.09 39 3.09 6 3.09 50 3.09 54 3.09 5 3.09 49 3.09 53 3.09
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56 0.874 0.250 0.500- 117 1.87 113 1.89 120 1.90 69 1.91 4 3.09 12 3.09 52 3.09 60 3.09
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8 3.09 40 3.09 5 3.09 49 3.09 53 3.09 6 3.09 50 3.09 54 3.09
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57 0.874 0.583 0.250- 123 1.87 127 1.89 121 1.90 75 1.92 53 3.09 61 3.09 5 3.09 13 3.09
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9 3.09 41 3.09 60 3.09 64 3.09 12 3.09 59 3.09 63 3.09 11 3.09
|
|
58 0.874 0.917 0.750- 116 1.87 128 1.89 122 1.90 68 1.92 54 3.09 62 3.09 6 3.09 14 3.09
|
|
10 3.09 42 3.09 51 3.09 63 3.09 3 3.09 52 3.09 64 3.09 4 3.09
|
|
59 0.749 0.500 1.000- 98 1.87 126 1.89 123 1.90 114 1.91 11 3.09 39 3.09 47 3.09 55 3.09
|
|
63 3.09 43 3.09 50 3.09 62 3.09 34 3.09 57 3.09 53 3.09 41 3.09
|
|
60 0.749 0.500 0.500- 105 1.87 117 1.89 124 1.90 121 1.91 12 3.09 40 3.09 48 3.09 56 3.09
|
|
64 3.09 44 3.09 57 3.09 53 3.09 41 3.09 50 3.09 62 3.09 34 3.09
|
|
61 0.749 0.833 0.250- 111 1.87 115 1.89 125 1.90 127 1.92 41 3.09 57 3.09 45 3.09 49 3.09
|
|
33 3.09 13 3.09 48 3.09 52 3.09 64 3.09 47 3.09 51 3.09 63 3.09
|
|
62 0.749 0.667 0.750- 112 1.87 124 1.89 126 1.90 128 1.92 34 3.09 42 3.09 50 3.09 58 3.09
|
|
46 3.09 14 3.09 47 3.09 59 3.09 63 3.09 48 3.09 60 3.09 64 3.09
|
|
63 0.874 0.750 1.000- 126 1.87 122 1.89 127 1.90 78 1.91 3 3.09 11 3.09 51 3.09 59 3.09
|
|
15 3.09 47 3.09 14 3.09 58 3.09 62 3.09 13 3.09 57 3.09 61 3.09
|
|
64 0.874 0.750 0.500- 125 1.87 121 1.89 128 1.90 77 1.91 12 3.09 4 3.09 60 3.09 52 3.09
|
|
16 3.09 48 3.09 13 3.09 57 3.09 61 3.09 14 3.09 58 3.09 62 3.09
|
|
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 0.002 0.000 0.187- 1 1.87 13 1.89 3 1.90 49 1.92
|
|
68 0.002 0.000 0.687- 10 1.87 6 1.89 4 1.90 58 1.92
|
|
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 0.127 0.250 0.187- 21 1.87 1 1.89 7 1.90 5 1.92
|
|
72 0.127 0.250 0.687- 22 1.87 2 1.89 8 1.90 6 1.92
|
|
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 0.002 0.500 0.187- 9 1.87 5 1.89 11 1.90 57 1.92
|
|
76 0.002 0.500 0.687- 2 1.87 14 1.89 12 1.90 50 1.92
|
|
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 0.127 0.750 0.187- 29 1.87 9 1.89 15 1.90 13 1.92
|
|
80 0.127 0.750 0.687- 30 1.87 10 1.89 16 1.90 14 1.92
|
|
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 0.252 0.000 0.187- 17 1.87 29 1.89 19 1.90 1 1.92
|
|
84 0.252 0.000 0.687- 26 1.87 22 1.89 20 1.90 10 1.92
|
|
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 0.377 0.250 0.187- 37 1.87 17 1.89 23 1.90 21 1.92
|
|
88 0.377 0.250 0.687- 38 1.87 18 1.89 24 1.90 22 1.92
|
|
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 0.252 0.500 0.187- 25 1.87 21 1.89 27 1.90 9 1.92
|
|
92 0.252 0.500 0.687- 18 1.87 30 1.89 28 1.90 2 1.92
|
|
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 0.377 0.750 0.187- 45 1.87 25 1.89 31 1.90 29 1.92
|
|
96 0.377 0.750 0.687- 46 1.87 26 1.89 32 1.90 30 1.92
|
|
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 0.502 0.000 0.187- 33 1.87 45 1.89 35 1.90 17 1.92
|
|
100 0.502 0.000 0.687- 42 1.87 38 1.89 36 1.90 26 1.92
|
|
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 0.627 0.250 0.187- 53 1.87 33 1.89 39 1.90 37 1.92
|
|
104 0.627 0.250 0.687- 54 1.87 34 1.89 40 1.90 38 1.92
|
|
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 0.502 0.500 0.187- 41 1.87 37 1.89 43 1.90 25 1.92
|
|
108 0.502 0.500 0.687- 34 1.87 46 1.89 44 1.90 18 1.92
|
|
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 0.627 0.750 0.187- 61 1.87 41 1.89 47 1.90 45 1.92
|
|
112 0.627 0.750 0.687- 62 1.87 42 1.89 48 1.90 46 1.92
|
|
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 0.752 0.000 0.187- 49 1.87 61 1.89 51 1.90 33 1.92
|
|
116 0.752 0.000 0.687- 58 1.87 54 1.89 52 1.90 42 1.92
|
|
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 0.877 0.250 0.187- 5 1.87 49 1.89 55 1.90 53 1.92
|
|
120 0.877 0.250 0.687- 6 1.87 50 1.89 56 1.90 54 1.92
|
|
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 0.752 0.500 0.187- 57 1.87 53 1.89 59 1.90 41 1.92
|
|
124 0.752 0.500 0.687- 50 1.87 62 1.89 60 1.90 34 1.92
|
|
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 0.877 0.750 0.187- 13 1.87 57 1.89 63 1.90 61 1.92
|
|
128 0.877 0.750 0.687- 14 1.87 58 1.89 64 1.90 62 1.92
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.124311000 0.083333500 0.249905000
|
|
0.124311000 0.416667000 0.749905000
|
|
0.999332543 0.000000000 0.999848000
|
|
0.999332543 0.000000130 0.499848000
|
|
0.999311192 0.333333000 0.249905000
|
|
0.999311192 0.166667000 0.749905000
|
|
0.124333000 0.250000000 0.999848000
|
|
0.124333000 0.250000000 0.499848000
|
|
0.124311000 0.583333000 0.249905000
|
|
0.124311000 0.916667000 0.749905000
|
|
0.999332543 0.500000000 0.999848000
|
|
0.999332543 0.500000000 0.499848000
|
|
0.999311192 0.833333000 0.249905000
|
|
0.999311192 0.666667000 0.749905000
|
|
0.124333000 0.750000000 0.999848000
|
|
0.124333000 0.750000000 0.499848000
|
|
0.374311000 0.083333500 0.249905000
|
|
0.374311000 0.416667000 0.749905000
|
|
0.249333000 0.000000000 0.999848000
|
|
0.249333000 0.000000130 0.499848000
|
|
0.249311000 0.333333000 0.249905000
|
|
0.249311000 0.166667000 0.749905000
|
|
0.374333000 0.250000000 0.999848000
|
|
0.374333000 0.250000000 0.499848000
|
|
0.374311000 0.583333000 0.249905000
|
|
0.374311000 0.916667000 0.749905000
|
|
0.249333000 0.500000000 0.999848000
|
|
0.249333000 0.500000000 0.499848000
|
|
0.249311000 0.833333000 0.249905000
|
|
0.249311000 0.666667000 0.749905000
|
|
0.374333000 0.750000000 0.999848000
|
|
0.374333000 0.750000000 0.499848000
|
|
0.624311000 0.083333500 0.249905000
|
|
0.624311000 0.416667000 0.749905000
|
|
0.499333000 0.000000000 0.999848000
|
|
0.499333000 0.000000130 0.499848000
|
|
0.499311000 0.333333000 0.249905000
|
|
0.499311000 0.166667000 0.749905000
|
|
0.624333000 0.250000000 0.999848000
|
|
0.624333000 0.250000000 0.499848000
|
|
0.624311000 0.583333000 0.249905000
|
|
0.624311000 0.916667000 0.749905000
|
|
0.499333000 0.500000000 0.999848000
|
|
0.499333000 0.500000000 0.499848000
|
|
0.499311000 0.833333000 0.249905000
|
|
0.499311000 0.666667000 0.749905000
|
|
0.624333000 0.750000000 0.999848000
|
|
0.624333000 0.750000000 0.499848000
|
|
0.874311000 0.083333500 0.249905000
|
|
0.874311000 0.416667000 0.749905000
|
|
0.749333000 0.000000000 0.999848000
|
|
0.749333000 0.000000130 0.499848000
|
|
0.749311000 0.333333000 0.249905000
|
|
0.749311000 0.166667000 0.749905000
|
|
0.874333000 0.250000000 0.999848000
|
|
0.874333000 0.250000000 0.499848000
|
|
0.874311000 0.583333000 0.249905000
|
|
0.874311000 0.916667000 0.749905000
|
|
0.749333000 0.500000000 0.999848000
|
|
0.749333000 0.500000000 0.499848000
|
|
0.749311000 0.833333000 0.249905000
|
|
0.749311000 0.666667000 0.749905000
|
|
0.874333000 0.750000000 0.999848000
|
|
0.874333000 0.750000000 0.499848000
|
|
0.126553000 0.083333500 0.437941000
|
|
0.126553000 0.416667000 0.937941000
|
|
0.001619150 0.000000000 0.187296000
|
|
0.001619150 0.000000006 0.687296000
|
|
0.001552520 0.333333000 0.437941000
|
|
0.001552520 0.166667000 0.937941000
|
|
0.126619000 0.250000000 0.187296000
|
|
0.126619000 0.250000000 0.687296000
|
|
0.126553000 0.583333000 0.437941000
|
|
0.126553000 0.916667000 0.937941000
|
|
0.001619150 0.500000000 0.187296000
|
|
0.001619150 0.500000000 0.687296000
|
|
0.001552520 0.833333000 0.437941000
|
|
0.001552520 0.666667000 0.937941000
|
|
0.126619000 0.750000000 0.187296000
|
|
0.126619000 0.750000000 0.687296000
|
|
0.376553000 0.083333500 0.437941000
|
|
0.376553000 0.416667000 0.937941000
|
|
0.251619000 0.000000000 0.187296000
|
|
0.251619000 0.000000006 0.687296000
|
|
0.251553000 0.333333000 0.437941000
|
|
0.251553000 0.166667000 0.937941000
|
|
0.376619000 0.250000000 0.187296000
|
|
0.376619000 0.250000000 0.687296000
|
|
0.376553000 0.583333000 0.437941000
|
|
0.376553000 0.916667000 0.937941000
|
|
0.251619000 0.500000000 0.187296000
|
|
0.251619000 0.500000000 0.687296000
|
|
0.251553000 0.833333000 0.437941000
|
|
0.251553000 0.666667000 0.937941000
|
|
0.376619000 0.750000000 0.187296000
|
|
0.376619000 0.750000000 0.687296000
|
|
0.626553000 0.083333500 0.437941000
|
|
0.626553000 0.416667000 0.937941000
|
|
0.501619000 0.000000000 0.187296000
|
|
0.501619000 0.000000006 0.687296000
|
|
0.501553000 0.333333000 0.437941000
|
|
0.501553000 0.166667000 0.937941000
|
|
0.626619000 0.250000000 0.187296000
|
|
0.626619000 0.250000000 0.687296000
|
|
0.626553000 0.583333000 0.437941000
|
|
0.626553000 0.916667000 0.937941000
|
|
0.501619000 0.500000000 0.187296000
|
|
0.501619000 0.500000000 0.687296000
|
|
0.501553000 0.833333000 0.437941000
|
|
0.501553000 0.666667000 0.937941000
|
|
0.626619000 0.750000000 0.187296000
|
|
0.626619000 0.750000000 0.687296000
|
|
0.876553000 0.083333500 0.437941000
|
|
0.876553000 0.416667000 0.937941000
|
|
0.751619000 0.000000000 0.187296000
|
|
0.751619000 0.000000006 0.687296000
|
|
0.751553000 0.333333000 0.437941000
|
|
0.751553000 0.166667000 0.937941000
|
|
0.876619000 0.250000000 0.187296000
|
|
0.876619000 0.250000000 0.687296000
|
|
0.876553000 0.583333000 0.437941000
|
|
0.876553000 0.916667000 0.937941000
|
|
0.751619000 0.500000000 0.187296000
|
|
0.751619000 0.500000000 0.687296000
|
|
0.751553000 0.833333000 0.437941000
|
|
0.751553000 0.666667000 0.937941000
|
|
0.876619000 0.750000000 0.187296000
|
|
0.876619000 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)
|
|
0.12431100 0.08333350 0.24990500
|
|
0.12431100 0.41666700 0.74990500
|
|
0.99933254 0.00000000 0.99984800
|
|
0.99933254 0.00000013 0.49984800
|
|
0.99931119 0.33333300 0.24990500
|
|
0.99931119 0.16666700 0.74990500
|
|
0.12433300 0.25000000 0.99984800
|
|
0.12433300 0.25000000 0.49984800
|
|
0.12431100 0.58333300 0.24990500
|
|
0.12431100 0.91666700 0.74990500
|
|
0.99933254 0.50000000 0.99984800
|
|
0.99933254 0.50000000 0.49984800
|
|
0.99931119 0.83333300 0.24990500
|
|
0.99931119 0.66666700 0.74990500
|
|
0.12433300 0.75000000 0.99984800
|
|
0.12433300 0.75000000 0.49984800
|
|
0.37431100 0.08333350 0.24990500
|
|
0.37431100 0.41666700 0.74990500
|
|
0.24933300 0.00000000 0.99984800
|
|
0.24933300 0.00000013 0.49984800
|
|
0.24931100 0.33333300 0.24990500
|
|
0.24931100 0.16666700 0.74990500
|
|
0.37433300 0.25000000 0.99984800
|
|
0.37433300 0.25000000 0.49984800
|
|
0.37431100 0.58333300 0.24990500
|
|
0.37431100 0.91666700 0.74990500
|
|
0.24933300 0.50000000 0.99984800
|
|
0.24933300 0.50000000 0.49984800
|
|
0.24931100 0.83333300 0.24990500
|
|
0.24931100 0.66666700 0.74990500
|
|
0.37433300 0.75000000 0.99984800
|
|
0.37433300 0.75000000 0.49984800
|
|
0.62431100 0.08333350 0.24990500
|
|
0.62431100 0.41666700 0.74990500
|
|
0.49933300 0.00000000 0.99984800
|
|
0.49933300 0.00000013 0.49984800
|
|
0.49931100 0.33333300 0.24990500
|
|
0.49931100 0.16666700 0.74990500
|
|
0.62433300 0.25000000 0.99984800
|
|
0.62433300 0.25000000 0.49984800
|
|
0.62431100 0.58333300 0.24990500
|
|
0.62431100 0.91666700 0.74990500
|
|
0.49933300 0.50000000 0.99984800
|
|
0.49933300 0.50000000 0.49984800
|
|
0.49931100 0.83333300 0.24990500
|
|
0.49931100 0.66666700 0.74990500
|
|
0.62433300 0.75000000 0.99984800
|
|
0.62433300 0.75000000 0.49984800
|
|
0.87431100 0.08333350 0.24990500
|
|
0.87431100 0.41666700 0.74990500
|
|
0.74933300 0.00000000 0.99984800
|
|
0.74933300 0.00000013 0.49984800
|
|
0.74931100 0.33333300 0.24990500
|
|
0.74931100 0.16666700 0.74990500
|
|
0.87433300 0.25000000 0.99984800
|
|
0.87433300 0.25000000 0.49984800
|
|
0.87431100 0.58333300 0.24990500
|
|
0.87431100 0.91666700 0.74990500
|
|
0.74933300 0.50000000 0.99984800
|
|
0.74933300 0.50000000 0.49984800
|
|
0.74931100 0.83333300 0.24990500
|
|
0.74931100 0.66666700 0.74990500
|
|
0.87433300 0.75000000 0.99984800
|
|
0.87433300 0.75000000 0.49984800
|
|
0.12655300 0.08333350 0.43794100
|
|
0.12655300 0.41666700 0.93794100
|
|
0.00161915 0.00000000 0.18729600
|
|
0.00161915 0.00000001 0.68729600
|
|
0.00155252 0.33333300 0.43794100
|
|
0.00155252 0.16666700 0.93794100
|
|
0.12661900 0.25000000 0.18729600
|
|
0.12661900 0.25000000 0.68729600
|
|
0.12655300 0.58333300 0.43794100
|
|
0.12655300 0.91666700 0.93794100
|
|
0.00161915 0.50000000 0.18729600
|
|
0.00161915 0.50000000 0.68729600
|
|
0.00155252 0.83333300 0.43794100
|
|
0.00155252 0.66666700 0.93794100
|
|
0.12661900 0.75000000 0.18729600
|
|
0.12661900 0.75000000 0.68729600
|
|
0.37655300 0.08333350 0.43794100
|
|
0.37655300 0.41666700 0.93794100
|
|
0.25161900 0.00000000 0.18729600
|
|
0.25161900 0.00000001 0.68729600
|
|
0.25155300 0.33333300 0.43794100
|
|
0.25155300 0.16666700 0.93794100
|
|
0.37661900 0.25000000 0.18729600
|
|
0.37661900 0.25000000 0.68729600
|
|
0.37655300 0.58333300 0.43794100
|
|
0.37655300 0.91666700 0.93794100
|
|
0.25161900 0.50000000 0.18729600
|
|
0.25161900 0.50000000 0.68729600
|
|
0.25155300 0.83333300 0.43794100
|
|
0.25155300 0.66666700 0.93794100
|
|
0.37661900 0.75000000 0.18729600
|
|
0.37661900 0.75000000 0.68729600
|
|
0.62655300 0.08333350 0.43794100
|
|
0.62655300 0.41666700 0.93794100
|
|
0.50161900 0.00000000 0.18729600
|
|
0.50161900 0.00000001 0.68729600
|
|
0.50155300 0.33333300 0.43794100
|
|
0.50155300 0.16666700 0.93794100
|
|
0.62661900 0.25000000 0.18729600
|
|
0.62661900 0.25000000 0.68729600
|
|
0.62655300 0.58333300 0.43794100
|
|
0.62655300 0.91666700 0.93794100
|
|
0.50161900 0.50000000 0.18729600
|
|
0.50161900 0.50000000 0.68729600
|
|
0.50155300 0.83333300 0.43794100
|
|
0.50155300 0.66666700 0.93794100
|
|
0.62661900 0.75000000 0.18729600
|
|
0.62661900 0.75000000 0.68729600
|
|
0.87655300 0.08333350 0.43794100
|
|
0.87655300 0.41666700 0.93794100
|
|
0.75161900 0.00000000 0.18729600
|
|
0.75161900 0.00000001 0.68729600
|
|
0.75155300 0.33333300 0.43794100
|
|
0.75155300 0.16666700 0.93794100
|
|
0.87661900 0.25000000 0.18729600
|
|
0.87661900 0.25000000 0.68729600
|
|
0.87655300 0.58333300 0.43794100
|
|
0.87655300 0.91666700 0.93794100
|
|
0.75161900 0.50000000 0.18729600
|
|
0.75161900 0.50000000 0.68729600
|
|
0.75155300 0.83333300 0.43794100
|
|
0.75155300 0.66666700 0.93794100
|
|
0.87661900 0.75000000 0.18729600
|
|
0.87661900 0.75000000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.53551433 0.89144345 2.52648957
|
|
1.53551433 4.45721190 7.58138957
|
|
12.34395544 0.00000000 10.10826331
|
|
12.34395544 0.00000139 5.05336331
|
|
12.34369171 3.56576310 2.52648957
|
|
12.34369171 1.78288690 7.58138957
|
|
1.53578608 2.67432500 10.10826331
|
|
1.53578608 2.67432500 5.05336331
|
|
1.53551433 6.24008810 2.52648957
|
|
1.53551433 9.80586190 7.58138957
|
|
12.34395544 5.34865000 10.10826331
|
|
12.34395544 5.34865000 5.05336331
|
|
12.34369171 8.91441310 2.52648957
|
|
12.34369171 7.13153690 7.58138957
|
|
1.53578608 8.02297500 10.10826331
|
|
1.53578608 8.02297500 5.05336331
|
|
4.62356433 0.89144345 2.52648957
|
|
4.62356433 4.45721190 7.58138957
|
|
3.07981108 0.00000000 10.10826331
|
|
3.07981108 0.00000139 5.05336331
|
|
3.07953933 3.56576310 2.52648957
|
|
3.07953933 1.78288690 7.58138957
|
|
4.62383608 2.67432500 10.10826331
|
|
4.62383608 2.67432500 5.05336331
|
|
4.62356433 6.24008810 2.52648957
|
|
4.62356433 9.80586190 7.58138957
|
|
3.07981108 5.34865000 10.10826331
|
|
3.07981108 5.34865000 5.05336331
|
|
3.07953933 8.91441310 2.52648957
|
|
3.07953933 7.13153690 7.58138957
|
|
4.62383608 8.02297500 10.10826331
|
|
4.62383608 8.02297500 5.05336331
|
|
7.71161433 0.89144345 2.52648957
|
|
7.71161433 4.45721190 7.58138957
|
|
6.16786108 0.00000000 10.10826331
|
|
6.16786108 0.00000139 5.05336331
|
|
6.16758933 3.56576310 2.52648957
|
|
6.16758933 1.78288690 7.58138957
|
|
7.71188608 2.67432500 10.10826331
|
|
7.71188608 2.67432500 5.05336331
|
|
7.71161433 6.24008810 2.52648957
|
|
7.71161433 9.80586190 7.58138957
|
|
6.16786108 5.34865000 10.10826331
|
|
6.16786108 5.34865000 5.05336331
|
|
6.16758933 8.91441310 2.52648957
|
|
6.16758933 7.13153690 7.58138957
|
|
7.71188608 8.02297500 10.10826331
|
|
7.71188608 8.02297500 5.05336331
|
|
10.79966433 0.89144345 2.52648957
|
|
10.79966433 4.45721190 7.58138957
|
|
9.25591108 0.00000000 10.10826331
|
|
9.25591108 0.00000139 5.05336331
|
|
9.25563933 3.56576310 2.52648957
|
|
9.25563933 1.78288690 7.58138957
|
|
10.79993608 2.67432500 10.10826331
|
|
10.79993608 2.67432500 5.05336331
|
|
10.79966433 6.24008810 2.52648957
|
|
10.79966433 9.80586190 7.58138957
|
|
9.25591108 5.34865000 10.10826331
|
|
9.25591108 5.34865000 5.05336331
|
|
9.25563933 8.91441310 2.52648957
|
|
9.25563933 7.13153690 7.58138957
|
|
10.79993608 8.02297500 10.10826331
|
|
10.79993608 8.02297500 5.05336331
|
|
1.56320797 0.89144345 4.42749592
|
|
1.56320797 4.45721190 9.48239592
|
|
0.02000006 0.00000000 1.89352510
|
|
0.02000006 0.00000007 6.94842510
|
|
0.01917704 3.56576310 4.42749592
|
|
0.01917704 1.78288690 9.48239592
|
|
1.56402321 2.67432500 1.89352510
|
|
1.56402321 2.67432500 6.94842510
|
|
1.56320797 6.24008810 4.42749592
|
|
1.56320797 9.80586190 9.48239592
|
|
0.02000006 5.34865000 1.89352510
|
|
0.02000006 5.34865000 6.94842510
|
|
0.01917704 8.91441310 4.42749592
|
|
0.01917704 7.13153690 9.48239592
|
|
1.56402321 8.02297500 1.89352510
|
|
1.56402321 8.02297500 6.94842510
|
|
4.65125797 0.89144345 4.42749592
|
|
4.65125797 4.45721190 9.48239592
|
|
3.10804821 0.00000000 1.89352510
|
|
3.10804821 0.00000007 6.94842510
|
|
3.10723297 3.56576310 4.42749592
|
|
3.10723297 1.78288690 9.48239592
|
|
4.65207321 2.67432500 1.89352510
|
|
4.65207321 2.67432500 6.94842510
|
|
4.65125797 6.24008810 4.42749592
|
|
4.65125797 9.80586190 9.48239592
|
|
3.10804821 5.34865000 1.89352510
|
|
3.10804821 5.34865000 6.94842510
|
|
3.10723297 8.91441310 4.42749592
|
|
3.10723297 7.13153690 9.48239592
|
|
4.65207321 8.02297500 1.89352510
|
|
4.65207321 8.02297500 6.94842510
|
|
7.73930797 0.89144345 4.42749592
|
|
7.73930797 4.45721190 9.48239592
|
|
6.19609821 0.00000000 1.89352510
|
|
6.19609821 0.00000007 6.94842510
|
|
6.19528297 3.56576310 4.42749592
|
|
6.19528297 1.78288690 9.48239592
|
|
7.74012321 2.67432500 1.89352510
|
|
7.74012321 2.67432500 6.94842510
|
|
7.73930797 6.24008810 4.42749592
|
|
7.73930797 9.80586190 9.48239592
|
|
6.19609821 5.34865000 1.89352510
|
|
6.19609821 5.34865000 6.94842510
|
|
6.19528297 8.91441310 4.42749592
|
|
6.19528297 7.13153690 9.48239592
|
|
7.74012321 8.02297500 1.89352510
|
|
7.74012321 8.02297500 6.94842510
|
|
10.82735797 0.89144345 4.42749592
|
|
10.82735797 4.45721190 9.48239592
|
|
9.28414821 0.00000000 1.89352510
|
|
9.28414821 0.00000007 6.94842510
|
|
9.28333297 3.56576310 4.42749592
|
|
9.28333297 1.78288690 9.48239592
|
|
10.82817321 2.67432500 1.89352510
|
|
10.82817321 2.67432500 6.94842510
|
|
10.82735797 6.24008810 4.42749592
|
|
10.82735797 9.80586190 9.48239592
|
|
9.28414821 5.34865000 1.89352510
|
|
9.28414821 5.34865000 6.94842510
|
|
9.28333297 8.91441310 4.42749592
|
|
9.28333297 7.13153690 9.48239592
|
|
10.82817321 8.02297500 1.89352510
|
|
10.82817321 8.02297500 6.94842510
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
|
|
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
|
|
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
|
|
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
|
|
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
|
|
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
|
|
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
|
|
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
|
|
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
|
|
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
|
|
|
|
maximum and minimum number of plane-waves per node : 24299 24247
|
|
|
|
maximum number of plane-waves: 24299
|
|
maximum index in each direction:
|
|
IXMAX= 20 IYMAX= 17 IZMAX= 16
|
|
IXMIN= -20 IYMIN= -17 IZMIN= -16
|
|
|
|
|
|
serial 3D FFT for wavefunctions
|
|
parallel 3D FFT for charge:
|
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
|
|
|
|
total amount of memory used by VASP MPI-rank0 2261005. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93308. kBytes
|
|
fftplans : 113644. kBytes
|
|
grid : 202836. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 1820824. kBytes
|
|
|
|
INWAV: cpu time 0.9359: real time 0.9366
|
|
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 10004 (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 0.0755: real time 0.0755
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0957: real time 0.0960
|
|
SETDIJ: cpu time 0.0823: real time 0.0826
|
|
EDDAV: cpu time 34.3590: real time 34.4482
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.5660: real time 1.5677
|
|
MIXING: cpu time 0.0358: real time 0.0359
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.1443: real time 36.2358
|
|
|
|
eigenvalue-minimisations : 10550
|
|
total energy-change (2. order) :-0.9534437E+03 (-0.1197284E+03)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -8.0609056 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.22840E+01 rms(broyden)= 0.22839E+01
|
|
rms(prec ) = 0.23270E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.13570804
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.01455609
|
|
PAW double counting = 85659.43619437 -84580.75292910
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1103.65468523
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -953.44373756 eV
|
|
|
|
energy without entropy = -953.44373756 energy(sigma->0) = -953.44373756
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0808: real time 0.0809
|
|
SETDIJ: cpu time 0.0787: real time 0.0787
|
|
EDDAV: cpu time 34.3455: real time 34.4300
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 1.5251: real time 1.5273
|
|
MIXING: cpu time 0.0593: real time 0.0593
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0947: real time 36.1817
|
|
|
|
eigenvalue-minimisations : 10647
|
|
total energy-change (2. order) :-0.1074491E+02 (-0.1218777E+02)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.7937428 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16886E+01 rms(broyden)= 0.16886E+01
|
|
rms(prec ) = 0.17110E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7975
|
|
1.7975
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2039.79625536
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.74207373
|
|
PAW double counting = 80745.81665288 -79667.00492206
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1075.71433638
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.18865056 eV
|
|
|
|
energy without entropy = -964.18865056 energy(sigma->0) = -964.18865056
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0783: real time 0.0785
|
|
SETDIJ: cpu time 0.0788: real time 0.0788
|
|
EDDAV: cpu time 34.4110: real time 34.4833
|
|
DOS: cpu time 0.0054: real time 0.0053
|
|
CHARGE: cpu time 1.6096: real time 1.6118
|
|
MIXING: cpu time 0.0646: real time 0.0648
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.2476: real time 36.3224
|
|
|
|
eigenvalue-minimisations : 10582
|
|
total energy-change (2. order) : 0.4415139E+00 (-0.3865986E+00)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.9054120 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.51976E+00 rms(broyden)= 0.51976E+00
|
|
rms(prec ) = 0.52119E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7259
|
|
0.9836 2.4682
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2063.09735432
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.46506816
|
|
PAW double counting = 70437.49127483 -69359.12824204
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1098.18265281
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.74713669 eV
|
|
|
|
energy without entropy = -963.74713669 energy(sigma->0) = -963.74713669
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0895: real time 0.0896
|
|
SETDIJ: cpu time 0.0838: real time 0.0839
|
|
EDDAV: cpu time 35.5260: real time 35.6094
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.4978: real time 1.4989
|
|
MIXING: cpu time 0.0526: real time 0.0528
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.2549: real time 37.3397
|
|
|
|
eigenvalue-minimisations : 10984
|
|
total energy-change (2. order) :-0.6074780E-01 (-0.6015507E-01)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.9163010 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10660E+00 rms(broyden)= 0.10660E+00
|
|
rms(prec ) = 0.12061E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6142
|
|
2.5091 0.9925 1.3410
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2062.63299168
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.42650112
|
|
PAW double counting = 66246.82282857 -65168.62732619
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.86363981
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.80788450 eV
|
|
|
|
energy without entropy = -963.80788450 energy(sigma->0) = -963.80788450
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0880: real time 0.0882
|
|
SETDIJ: cpu time 0.0817: real time 0.0818
|
|
EDDAV: cpu time 34.3149: real time 34.3893
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 1.5401: real time 1.5424
|
|
MIXING: cpu time 0.0485: real time 0.0486
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0785: real time 36.1556
|
|
|
|
eigenvalue-minimisations : 10559
|
|
total energy-change (2. order) : 0.2254036E-01 (-0.8086086E-02)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8790321 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.34962E-01 rms(broyden)= 0.34956E-01
|
|
rms(prec ) = 0.37336E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6042
|
|
2.5590 0.9742 1.4417 1.4417
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2057.92198048
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06513313
|
|
PAW double counting = 65930.82326797 -64852.61945852
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.52822988
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78534414 eV
|
|
|
|
energy without entropy = -963.78534414 energy(sigma->0) = -963.78534414
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0817: real time 0.0819
|
|
SETDIJ: cpu time 0.0825: real time 0.0827
|
|
EDDAV: cpu time 34.1839: real time 34.2551
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.5533: real time 1.5556
|
|
MIXING: cpu time 0.0371: real time 0.0372
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.9441: real time 36.0180
|
|
|
|
eigenvalue-minimisations : 10464
|
|
total energy-change (2. order) :-0.3392363E-05 (-0.1162846E-02)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8830931 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10587E-01 rms(broyden)= 0.10586E-01
|
|
rms(prec ) = 0.11471E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5544
|
|
2.5659 1.0421 1.0421 1.5610 1.5610
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.91076261
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13901967
|
|
PAW double counting = 65864.05153192 -64785.84861871
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.44401831
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78534753 eV
|
|
|
|
energy without entropy = -963.78534753 energy(sigma->0) = -963.78534753
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0843: real time 0.0844
|
|
SETDIJ: cpu time 0.0815: real time 0.0816
|
|
EDDAV: cpu time 34.8209: real time 34.9005
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.6007: real time 1.6019
|
|
MIXING: cpu time 0.0834: real time 0.0835
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6762: real time 36.7574
|
|
|
|
eigenvalue-minimisations : 10719
|
|
total energy-change (2. order) : 0.4031589E-04 (-0.1202591E-03)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8829635 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28510E-02 rms(broyden)= 0.28504E-02
|
|
rms(prec ) = 0.31410E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4840
|
|
2.5630 1.6502 1.6502 0.9404 1.0500 1.0500
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.80165060
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13212457
|
|
PAW double counting = 65883.05690846 -64804.84978570
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.33763217
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530722 eV
|
|
|
|
energy without entropy = -963.78530722 energy(sigma->0) = -963.78530722
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0913: real time 0.0913
|
|
SETDIJ: cpu time 0.0805: real time 0.0806
|
|
EDDAV: cpu time 34.2230: real time 34.2911
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.5767: real time 1.5785
|
|
MIXING: cpu time 0.0676: real time 0.0678
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0446: real time 36.1147
|
|
|
|
eigenvalue-minimisations : 10608
|
|
total energy-change (2. order) : 0.6681714E-06 (-0.9169039E-05)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8827292 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15072E-02 rms(broyden)= 0.15071E-02
|
|
rms(prec ) = 0.16237E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4461
|
|
2.5536 1.6989 1.6989 0.9905 0.9905 1.0950 1.0950
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.77606607
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13051106
|
|
PAW double counting = 65889.50419127 -64811.29602240
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.31261571
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530655 eV
|
|
|
|
energy without entropy = -963.78530655 energy(sigma->0) = -963.78530655
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0843: real time 0.0844
|
|
SETDIJ: cpu time 0.0821: real time 0.0821
|
|
EDDAV: cpu time 34.0345: real time 34.1083
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.5135: real time 1.5158
|
|
MIXING: cpu time 0.0441: real time 0.0442
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.7639: real time 35.8403
|
|
|
|
eigenvalue-minimisations : 10536
|
|
total energy-change (2. order) :-0.7243716E-07 (-0.2368978E-05)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8823903 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.68623E-03 rms(broyden)= 0.68605E-03
|
|
rms(prec ) = 0.72002E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4562
|
|
2.5464 1.9029 1.9029 0.9676 1.1497 1.0864 1.0467 1.0467
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.74341474
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12843223
|
|
PAW double counting = 65897.18407502 -64818.97488971
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.28102670
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530662 eV
|
|
|
|
energy without entropy = -963.78530662 energy(sigma->0) = -963.78530662
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0792: real time 0.0794
|
|
SETDIJ: cpu time 0.0773: real time 0.0774
|
|
EDDAV: cpu time 35.6856: real time 35.7619
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 1.5068: real time 1.5087
|
|
MIXING: cpu time 0.0457: real time 0.0457
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.4002: real time 37.4788
|
|
|
|
eigenvalue-minimisations : 11151
|
|
total energy-change (2. order) : 0.4021574E-06 (-0.1700314E-06)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8824119 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24149E-03 rms(broyden)= 0.24147E-03
|
|
rms(prec ) = 0.25230E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4664
|
|
2.5367 2.5367 1.5930 1.5930 1.0291 1.0291 0.9682 0.9682 0.9432
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.74169077
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12861250
|
|
PAW double counting = 65901.30819367 -64823.09844032
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27855481
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530622 eV
|
|
|
|
energy without entropy = -963.78530622 energy(sigma->0) = -963.78530622
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0846: real time 0.0848
|
|
SETDIJ: cpu time 0.0811: real time 0.0812
|
|
EDDAV: cpu time 33.7357: real time 33.8119
|
|
DOS: cpu time 0.0062: real time 0.0062
|
|
CHARGE: cpu time 1.5491: real time 1.5521
|
|
MIXING: cpu time 0.0619: real time 0.0621
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.5187: real time 35.5983
|
|
|
|
eigenvalue-minimisations : 10295
|
|
total energy-change (2. order) :-0.3276500E-07 (-0.4536227E-07)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8823341 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.80176E-04 rms(broyden)= 0.80153E-04
|
|
rms(prec ) = 0.87488E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4703
|
|
2.6547 2.5538 1.6087 1.6087 1.1940 1.1940 0.9633 0.9633 0.9813 0.9813
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.73067398
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12794740
|
|
PAW double counting = 65903.26510857 -64825.05506895
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26791682
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530625 eV
|
|
|
|
energy without entropy = -963.78530625 energy(sigma->0) = -963.78530625
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0816: real time 0.0816
|
|
SETDIJ: cpu time 0.0831: real time 0.0834
|
|
EDDAV: cpu time 33.4194: real time 33.4950
|
|
DOS: cpu time 0.0056: real time 0.0055
|
|
CHARGE: cpu time 1.5163: real time 1.5183
|
|
MIXING: cpu time 0.0520: real time 0.0521
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.1579: real time 35.2359
|
|
|
|
eigenvalue-minimisations : 10248
|
|
total energy-change (2. order) : 0.1076326E-06 (-0.3761056E-08)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8823542 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.39363E-04 rms(broyden)= 0.39362E-04
|
|
rms(prec ) = 0.42372E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4735
|
|
2.5942 2.4571 2.1485 1.5842 1.4534 1.0115 1.0115 1.1497 0.9932 0.9396
|
|
0.8654
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.73542076
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12834646
|
|
PAW double counting = 65903.27729550 -64825.06726942
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27227819
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530614 eV
|
|
|
|
energy without entropy = -963.78530614 energy(sigma->0) = -963.78530614
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0811: real time 0.0811
|
|
SETDIJ: cpu time 0.0799: real time 0.0800
|
|
EDDAV: cpu time 33.0960: real time 33.1674
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.5911: real time 1.5928
|
|
MIXING: cpu time 0.0922: real time 0.0923
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.9457: real time 35.0192
|
|
|
|
eigenvalue-minimisations : 10111
|
|
total energy-change (2. order) : 0.1035232E-08 (-0.7883590E-09)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8823603 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.91297E-05 rms(broyden)= 0.91268E-05
|
|
rms(prec ) = 0.10451E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4744
|
|
2.5590 2.5197 1.9713 1.9713 1.4146 1.4146 1.0081 1.0081 1.0042 1.0042
|
|
0.9947 0.8232
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.73593577
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12839079
|
|
PAW double counting = 65903.14117664 -64824.93118141
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27277973
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530614 eV
|
|
|
|
energy without entropy = -963.78530614 energy(sigma->0) = -963.78530614
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0883: real time 0.0884
|
|
SETDIJ: cpu time 0.0826: real time 0.0827
|
|
EDDAV: cpu time 31.1387: real time 31.2243
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 1.5326: real time 1.5356
|
|
MIXING: cpu time 0.0596: real time 0.0598
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.9073: real time 32.9962
|
|
|
|
eigenvalue-minimisations : 9144
|
|
total energy-change (2. order) :-0.1997387E-07 (-0.4681645E-09)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8823498 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10407E-04 rms(broyden)= 0.10405E-04
|
|
rms(prec ) = 0.12048E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4746
|
|
2.6089 2.6089 2.3488 1.8231 1.4821 1.4821 1.0145 1.0145 1.0863 1.0863
|
|
0.9530 0.8901 0.7709
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.73472652
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12830139
|
|
PAW double counting = 65903.13336084 -64824.92336244
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27165669
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530616 eV
|
|
|
|
energy without entropy = -963.78530616 energy(sigma->0) = -963.78530616
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0902: real time 0.0903
|
|
SETDIJ: cpu time 0.0811: real time 0.0813
|
|
EDDAV: cpu time 22.8770: real time 22.9221
|
|
DOS: cpu time 0.0055: real time 0.0056
|
|
CHARGE: cpu time 1.5171: real time 1.5182
|
|
MIXING: cpu time 0.0614: real time 0.0615
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.6324: real time 24.6789
|
|
|
|
eigenvalue-minimisations : 5808
|
|
total energy-change (2. order) : 0.1483272E-07 (-0.6316724E-10)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8823519 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41139E-05 rms(broyden)= 0.41138E-05
|
|
rms(prec ) = 0.47304E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4660
|
|
2.8221 2.5241 2.4714 1.7157 1.7157 1.2869 1.2869 1.0167 1.0167 1.0272
|
|
1.0272 0.9416 0.8362 0.8362
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.73526124
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12834582
|
|
PAW double counting = 65903.14880505 -64824.93880829
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27214864
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530615 eV
|
|
|
|
energy without entropy = -963.78530615 energy(sigma->0) = -963.78530615
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0816: real time 0.0818
|
|
SETDIJ: cpu time 0.0786: real time 0.0786
|
|
EDDAV: cpu time 22.5315: real time 22.5855
|
|
DOS: cpu time 0.0054: real time 0.0055
|
|
CHARGE: cpu time 1.5299: real time 1.5330
|
|
MIXING: cpu time 0.0638: real time 0.0640
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.2908: real time 24.3483
|
|
|
|
eigenvalue-minimisations : 5767
|
|
total energy-change (2. order) : 0.8399184E-08 (-0.5308130E-10)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8823551 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18829E-05 rms(broyden)= 0.18816E-05
|
|
rms(prec ) = 0.21141E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4519
|
|
2.8743 2.4967 2.4967 1.7296 1.7296 1.4419 1.4419 1.0213 1.0213 0.9982
|
|
0.9790 0.9790 0.7868 0.8908 0.8908
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.73553212
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12836750
|
|
PAW double counting = 65903.15127212 -64824.94127559
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27239806
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530614 eV
|
|
|
|
energy without entropy = -963.78530614 energy(sigma->0) = -963.78530614
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0854: real time 0.0857
|
|
SETDIJ: cpu time 0.0815: real time 0.0818
|
|
EDDAV: cpu time 22.3661: real time 22.4160
|
|
DOS: cpu time 0.0055: real time 0.0056
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.5385: real time 22.5890
|
|
|
|
eigenvalue-minimisations : 5712
|
|
total energy-change (2. order) :-0.8974439E-09 (-0.8986953E-11)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -7.8823551 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20033366
|
|
-Hartree energ DENC = -2058.73546524
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12836221
|
|
PAW double counting = 65903.14952507 -64824.93952845
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27233639
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530614 eV
|
|
|
|
energy without entropy = -963.78530614 energy(sigma->0) = -963.78530614
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5184 2 -80.5184 3 -80.4760 4 -80.4760 5 -80.5184
|
|
6 -80.5184 7 -80.4760 8 -80.4760 9 -80.5184 10 -80.5184
|
|
11 -80.4760 12 -80.4760 13 -80.5184 14 -80.5184 15 -80.4760
|
|
16 -80.4760 17 -80.5184 18 -80.5184 19 -80.4760 20 -80.4760
|
|
21 -80.5184 22 -80.5184 23 -80.4760 24 -80.4760 25 -80.5184
|
|
26 -80.5184 27 -80.4760 28 -80.4760 29 -80.5184 30 -80.5184
|
|
31 -80.4760 32 -80.4760 33 -80.5184 34 -80.5184 35 -80.4760
|
|
36 -80.4760 37 -80.5184 38 -80.5184 39 -80.4760 40 -80.4760
|
|
41 -80.5184 42 -80.5184 43 -80.4760 44 -80.4760 45 -80.5184
|
|
46 -80.5184 47 -80.4760 48 -80.4760 49 -80.5184 50 -80.5184
|
|
51 -80.4760 52 -80.4760 53 -80.5184 54 -80.5184 55 -80.4760
|
|
56 -80.4760 57 -80.5184 58 -80.5184 59 -80.4760 60 -80.4760
|
|
61 -80.5184 62 -80.5184 63 -80.4760 64 -80.4760 65 -44.9021
|
|
66 -44.9021 67 -44.9635 68 -44.9635 69 -44.9021 70 -44.9021
|
|
71 -44.9635 72 -44.9635 73 -44.9021 74 -44.9021 75 -44.9635
|
|
76 -44.9635 77 -44.9021 78 -44.9021 79 -44.9635 80 -44.9635
|
|
81 -44.9021 82 -44.9021 83 -44.9635 84 -44.9635 85 -44.9021
|
|
86 -44.9021 87 -44.9635 88 -44.9635 89 -44.9021 90 -44.9021
|
|
91 -44.9635 92 -44.9635 93 -44.9021 94 -44.9021 95 -44.9635
|
|
96 -44.9635 97 -44.9021 98 -44.9021 99 -44.9635 100 -44.9635
|
|
101 -44.9021 102 -44.9021 103 -44.9635 104 -44.9635 105 -44.9021
|
|
106 -44.9021 107 -44.9635 108 -44.9635 109 -44.9021 110 -44.9021
|
|
111 -44.9635 112 -44.9635 113 -44.9021 114 -44.9021 115 -44.9635
|
|
116 -44.9635 117 -44.9021 118 -44.9021 119 -44.9635 120 -44.9635
|
|
121 -44.9021 122 -44.9021 123 -44.9635 124 -44.9635 125 -44.9021
|
|
126 -44.9021 127 -44.9635 128 -44.9635
|
|
|
|
|
|
|
|
E-fermi : 9.0661 XC(G=0): -11.3153 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0661176034
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3382 2.00000
|
|
2 -6.5399 2.00000
|
|
3 -6.5399 2.00000
|
|
4 -6.2803 2.00000
|
|
5 -6.2803 2.00000
|
|
6 -6.1700 2.00000
|
|
7 -6.1338 2.00000
|
|
8 -5.5221 2.00000
|
|
9 -5.5221 2.00000
|
|
10 -5.5221 2.00000
|
|
11 -5.5221 2.00000
|
|
12 -5.4031 2.00000
|
|
13 -5.4031 2.00000
|
|
14 -5.3620 2.00000
|
|
15 -5.3620 2.00000
|
|
16 -5.1568 2.00000
|
|
17 -5.1568 2.00000
|
|
18 -5.1139 2.00000
|
|
19 -5.1138 2.00000
|
|
20 -4.4510 2.00000
|
|
21 -4.4510 2.00000
|
|
22 -4.4510 2.00000
|
|
23 -4.4510 2.00000
|
|
24 -4.3997 2.00000
|
|
25 -4.3997 2.00000
|
|
26 -4.3997 2.00000
|
|
27 -4.3997 2.00000
|
|
28 -4.3561 2.00000
|
|
29 -4.3561 2.00000
|
|
30 -3.9536 2.00000
|
|
31 -3.9536 2.00000
|
|
32 -3.9535 2.00000
|
|
33 -3.8072 2.00000
|
|
34 -3.4451 2.00000
|
|
35 -3.4451 2.00000
|
|
36 -3.4200 2.00000
|
|
37 -3.4198 2.00000
|
|
38 -3.4198 2.00000
|
|
39 -3.3756 2.00000
|
|
40 -3.3756 2.00000
|
|
41 -3.2891 2.00000
|
|
42 -3.2891 2.00000
|
|
43 -3.1736 2.00000
|
|
44 -3.1728 2.00000
|
|
45 -3.1728 2.00000
|
|
46 -3.1565 2.00000
|
|
47 -3.1565 2.00000
|
|
48 -2.9629 2.00000
|
|
49 -2.9629 2.00000
|
|
50 -2.9035 2.00000
|
|
51 -2.9035 2.00000
|
|
52 -2.7433 2.00000
|
|
53 -2.7433 2.00000
|
|
54 -2.4734 2.00000
|
|
55 -2.4734 2.00000
|
|
56 -2.4734 2.00000
|
|
57 -2.4734 2.00000
|
|
58 -2.4441 2.00000
|
|
59 -2.4441 2.00000
|
|
60 -2.4428 2.00000
|
|
61 -2.4370 2.00000
|
|
62 -2.4370 2.00000
|
|
63 -2.1393 2.00000
|
|
64 -2.1393 2.00000
|
|
65 -0.4853 2.00000
|
|
66 -0.4298 2.00000
|
|
67 -0.4298 2.00000
|
|
68 -0.4203 2.00000
|
|
69 -0.1273 2.00000
|
|
70 -0.1185 2.00000
|
|
71 -0.1185 2.00000
|
|
72 0.2190 2.00000
|
|
73 0.2190 2.00000
|
|
74 0.2195 2.00000
|
|
75 0.2195 2.00000
|
|
76 0.4193 2.00000
|
|
77 0.4193 2.00000
|
|
78 0.5103 2.00000
|
|
79 0.5103 2.00000
|
|
80 0.8427 2.00000
|
|
81 0.8427 2.00000
|
|
82 0.8449 2.00000
|
|
83 0.8449 2.00000
|
|
84 0.8449 2.00000
|
|
85 0.8449 2.00000
|
|
86 0.9793 2.00000
|
|
87 0.9793 2.00000
|
|
88 1.0735 2.00000
|
|
89 1.0761 2.00000
|
|
90 1.0761 2.00000
|
|
91 1.2458 2.00000
|
|
92 1.2458 2.00000
|
|
93 1.2652 2.00000
|
|
94 1.2652 2.00000
|
|
95 1.4832 2.00000
|
|
96 1.4844 2.00000
|
|
97 1.4844 2.00000
|
|
98 1.6351 2.00000
|
|
99 1.6351 2.00000
|
|
100 1.8190 2.00000
|
|
101 1.8190 2.00000
|
|
102 1.8190 2.00000
|
|
103 1.8190 2.00000
|
|
104 2.2048 2.00000
|
|
105 2.2048 2.00000
|
|
106 2.2140 2.00000
|
|
107 2.2140 2.00000
|
|
108 2.2140 2.00000
|
|
109 2.2140 2.00000
|
|
110 2.3052 2.00000
|
|
111 2.3052 2.00000
|
|
112 2.5065 2.00000
|
|
113 2.5065 2.00000
|
|
114 2.6436 2.00000
|
|
115 2.6436 2.00000
|
|
116 2.6436 2.00000
|
|
117 2.6436 2.00000
|
|
118 2.7886 2.00000
|
|
119 2.7886 2.00000
|
|
120 2.8094 2.00000
|
|
121 2.8094 2.00000
|
|
122 2.9592 2.00000
|
|
123 2.9592 2.00000
|
|
124 3.1658 2.00000
|
|
125 3.1659 2.00000
|
|
126 3.2078 2.00000
|
|
127 3.2088 2.00000
|
|
128 3.2088 2.00000
|
|
129 3.4685 2.00000
|
|
130 3.4685 2.00000
|
|
131 3.4785 2.00000
|
|
132 3.4785 2.00000
|
|
133 3.5003 2.00000
|
|
134 3.5003 2.00000
|
|
135 3.5822 2.00000
|
|
136 3.5822 2.00000
|
|
137 3.5823 2.00000
|
|
138 3.5823 2.00000
|
|
139 3.6294 2.00000
|
|
140 3.6294 2.00000
|
|
141 3.6301 2.00000
|
|
142 3.6301 2.00000
|
|
143 3.7087 2.00000
|
|
144 3.7483 2.00000
|
|
145 3.8848 2.00000
|
|
146 3.8848 2.00000
|
|
147 4.0089 2.00000
|
|
148 4.0110 2.00000
|
|
149 4.0110 2.00000
|
|
150 4.0942 2.00000
|
|
151 4.0942 2.00000
|
|
152 4.4024 2.00000
|
|
153 4.4024 2.00000
|
|
154 4.4469 2.00000
|
|
155 4.4469 2.00000
|
|
156 4.5200 2.00000
|
|
157 4.5200 2.00000
|
|
158 4.5200 2.00000
|
|
159 4.5201 2.00000
|
|
160 4.7835 2.00000
|
|
161 4.7835 2.00000
|
|
162 4.8408 2.00000
|
|
163 4.8408 2.00000
|
|
164 4.8485 2.00000
|
|
165 4.8566 2.00000
|
|
166 4.8566 2.00000
|
|
167 4.8566 2.00000
|
|
168 4.8566 2.00000
|
|
169 4.9371 2.00000
|
|
170 4.9371 2.00000
|
|
171 4.9901 2.00000
|
|
172 4.9901 2.00000
|
|
173 5.0265 2.00000
|
|
174 5.0265 2.00000
|
|
175 5.1569 2.00000
|
|
176 5.1569 2.00000
|
|
177 5.3072 2.00000
|
|
178 5.3072 2.00000
|
|
179 5.3615 2.00000
|
|
180 5.3615 2.00000
|
|
181 5.3615 2.00000
|
|
182 5.3615 2.00000
|
|
183 5.4254 2.00000
|
|
184 5.4254 2.00000
|
|
185 5.4637 2.00000
|
|
186 5.4637 2.00000
|
|
187 5.4637 2.00000
|
|
188 5.4637 2.00000
|
|
189 5.4765 2.00000
|
|
190 5.4765 2.00000
|
|
191 5.5027 2.00000
|
|
192 5.5027 2.00000
|
|
193 5.6700 2.00000
|
|
194 5.6700 2.00000
|
|
195 5.6775 2.00000
|
|
196 5.6937 2.00000
|
|
197 5.6937 2.00000
|
|
198 5.7044 2.00000
|
|
199 5.7044 2.00000
|
|
200 5.7240 2.00000
|
|
201 5.7267 2.00000
|
|
202 5.7267 2.00000
|
|
203 5.7503 2.00000
|
|
204 5.7503 2.00000
|
|
205 5.7503 2.00000
|
|
206 5.7503 2.00000
|
|
207 5.8777 2.00000
|
|
208 5.8777 2.00000
|
|
209 5.9045 2.00000
|
|
210 5.9492 2.00000
|
|
211 5.9492 2.00000
|
|
212 5.9661 2.00000
|
|
213 5.9662 2.00000
|
|
214 6.1105 2.00000
|
|
215 6.1105 2.00000
|
|
216 6.1110 2.00000
|
|
217 6.1110 2.00000
|
|
218 6.3584 2.00000
|
|
219 6.3584 2.00000
|
|
220 6.4299 2.00000
|
|
221 6.4299 2.00000
|
|
222 6.4658 2.00000
|
|
223 6.4658 2.00000
|
|
224 6.4879 2.00000
|
|
225 6.4912 2.00000
|
|
226 6.4912 2.00000
|
|
227 6.4912 2.00000
|
|
228 6.4912 2.00000
|
|
229 6.5023 2.00000
|
|
230 6.5023 2.00000
|
|
231 6.7424 2.00000
|
|
232 6.7424 2.00000
|
|
233 6.8368 2.00000
|
|
234 6.8368 2.00000
|
|
235 6.8369 2.00000
|
|
236 6.8369 2.00000
|
|
237 6.8743 2.00000
|
|
238 6.8762 2.00000
|
|
239 6.9656 2.00000
|
|
240 6.9656 2.00000
|
|
241 6.9786 2.00000
|
|
242 7.2273 2.00000
|
|
243 7.2273 2.00000
|
|
244 7.2292 2.00000
|
|
245 7.2292 2.00000
|
|
246 7.3381 2.00000
|
|
247 7.3409 2.00000
|
|
248 7.5129 2.00000
|
|
249 7.5155 2.00000
|
|
250 7.5529 2.00000
|
|
251 7.5530 2.00000
|
|
252 7.5554 2.00000
|
|
253 7.5554 2.00000
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140 3.7505 2.00000
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141 3.7819 2.00000
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142 3.8290 2.00000
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144 3.8494 2.00000
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145 3.9375 2.00000
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147 4.1491 2.00000
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152 4.2575 2.00000
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155 4.3854 2.00000
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156 4.5465 2.00000
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157 4.5465 2.00000
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160 4.6934 2.00000
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161 4.6934 2.00000
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162 4.6999 2.00000
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163 4.7608 2.00000
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165 4.7822 2.00000
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170 5.1115 2.00000
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172 5.2003 2.00000
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173 5.2003 2.00000
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175 5.2041 2.00000
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176 5.2060 2.00000
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177 5.2224 2.00000
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178 5.2301 2.00000
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179 5.2305 2.00000
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180 5.2306 2.00000
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183 5.3104 2.00000
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184 5.3104 2.00000
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185 5.3122 2.00000
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186 5.3742 2.00000
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187 5.3926 2.00000
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188 5.4409 2.00000
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189 5.5127 2.00000
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190 5.5318 2.00000
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191 5.5318 2.00000
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192 5.5502 2.00000
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193 5.5502 2.00000
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194 5.5961 2.00000
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195 5.5961 2.00000
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196 5.6007 2.00000
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200 5.6401 2.00000
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201 5.7387 2.00000
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202 5.8026 2.00000
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203 5.8661 2.00000
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204 5.8812 2.00000
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205 5.8812 2.00000
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206 5.9365 2.00000
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207 5.9365 2.00000
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208 5.9755 2.00000
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209 5.9755 2.00000
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210 6.0067 2.00000
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211 6.0132 2.00000
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212 6.0132 2.00000
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213 6.0981 2.00000
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214 6.1550 2.00000
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215 6.1760 2.00000
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216 6.2414 2.00000
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217 6.2645 2.00000
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219 6.3382 2.00000
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220 6.3743 2.00000
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221 6.3826 2.00000
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226 6.5013 2.00000
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227 6.5013 2.00000
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230 6.5290 2.00000
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231 6.5705 2.00000
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232 6.5724 2.00000
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233 6.5953 2.00000
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234 6.6493 2.00000
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237 6.8402 2.00000
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239 6.8904 2.00000
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240 6.9644 2.00000
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241 7.1327 2.00000
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242 7.1327 2.00000
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243 7.1488 2.00000
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244 7.1497 2.00000
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248 7.3159 2.00000
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250 7.3202 2.00000
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252 7.7436 2.00000
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253 7.7769 2.00000
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255 7.9839 2.00000
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256 8.0278 2.00000
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258 10.5332 0.00000
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259 10.6248 0.00000
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260 10.6891 0.00000
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261 10.6892 0.00000
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263 11.1577 0.00000
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264 11.1577 0.00000
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265 11.2116 0.00000
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266 11.3950 0.00000
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270 12.0481 0.00000
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271 12.0481 0.00000
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272 12.0642 0.00000
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275 12.3355 0.00000
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288 12.9685 0.00000
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290 12.9703 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 -7.2184 2.00000
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103 1.9223 2.00000
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104 1.9223 2.00000
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105 2.1921 2.00000
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108 2.4431 2.00000
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129 3.4299 2.00000
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130 3.4365 2.00000
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132 3.5676 2.00000
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134 3.6885 2.00000
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139 3.7635 2.00000
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140 3.7723 2.00000
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141 3.7746 2.00000
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142 3.8003 2.00000
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143 3.8098 2.00000
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144 3.8603 2.00000
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145 3.8912 2.00000
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146 3.8944 2.00000
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147 3.9342 2.00000
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148 3.9731 2.00000
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149 4.0026 2.00000
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150 4.0629 2.00000
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151 4.2420 2.00000
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152 4.3635 2.00000
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153 4.3799 2.00000
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154 4.4173 2.00000
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155 4.4187 2.00000
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156 4.4929 2.00000
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157 4.5600 2.00000
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158 4.6247 2.00000
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159 4.6516 2.00000
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160 4.6574 2.00000
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161 4.6987 2.00000
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162 4.7736 2.00000
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163 4.7956 2.00000
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164 4.8747 2.00000
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165 4.9267 2.00000
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166 4.9421 2.00000
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167 4.9767 2.00000
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168 4.9997 2.00000
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169 5.0074 2.00000
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170 5.0181 2.00000
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171 5.0581 2.00000
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172 5.0964 2.00000
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173 5.1122 2.00000
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174 5.1215 2.00000
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175 5.1484 2.00000
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176 5.2064 2.00000
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177 5.2112 2.00000
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178 5.2458 2.00000
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179 5.2471 2.00000
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180 5.2479 2.00000
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181 5.3898 2.00000
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182 5.3953 2.00000
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183 5.4176 2.00000
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184 5.4264 2.00000
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185 5.4427 2.00000
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186 5.4452 2.00000
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187 5.4575 2.00000
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188 5.4652 2.00000
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189 5.5464 2.00000
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190 5.6167 2.00000
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191 5.6252 2.00000
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192 5.6354 2.00000
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193 5.6457 2.00000
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194 5.6998 2.00000
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195 5.7088 2.00000
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196 5.7272 2.00000
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197 5.7633 2.00000
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198 5.8035 2.00000
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199 5.8133 2.00000
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200 5.8259 2.00000
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201 5.8451 2.00000
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202 5.8599 2.00000
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203 5.8788 2.00000
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204 5.8948 2.00000
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205 5.9421 2.00000
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206 5.9500 2.00000
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207 5.9564 2.00000
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208 5.9824 2.00000
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209 5.9872 2.00000
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210 6.0400 2.00000
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211 6.0539 2.00000
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212 6.0743 2.00000
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213 6.1002 2.00000
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214 6.1085 2.00000
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215 6.1601 2.00000
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216 6.1608 2.00000
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217 6.2000 2.00000
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218 6.2006 2.00000
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219 6.2285 2.00000
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220 6.2776 2.00000
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221 6.2951 2.00000
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223 6.3278 2.00000
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224 6.3316 2.00000
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225 6.3319 2.00000
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226 6.3909 2.00000
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227 6.4916 2.00000
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228 6.5354 2.00000
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229 6.5517 2.00000
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230 6.5547 2.00000
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231 6.5693 2.00000
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232 6.5912 2.00000
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233 6.6216 2.00000
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234 6.6364 2.00000
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235 6.6870 2.00000
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236 6.7125 2.00000
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237 6.7207 2.00000
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238 6.8553 2.00000
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239 6.8750 2.00000
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240 6.9265 2.00000
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241 6.9626 2.00000
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242 6.9815 2.00000
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243 7.0035 2.00000
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244 7.0056 2.00000
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245 7.0177 2.00000
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246 7.1214 2.00000
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247 7.2435 2.00000
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248 7.3349 2.00000
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249 7.4814 2.00000
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250 7.5111 2.00000
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251 7.5388 2.00000
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252 7.6850 2.00000
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253 7.7265 2.00000
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254 7.8473 2.00000
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255 7.8510 2.00000
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256 7.9831 2.00000
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257 10.7636 0.00000
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258 10.8684 0.00000
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259 10.8809 0.00000
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260 10.9290 0.00000
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261 11.0615 0.00000
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262 11.1820 0.00000
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263 11.3124 0.00000
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264 11.3776 0.00000
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265 11.3785 0.00000
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266 11.4970 0.00000
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267 11.5304 0.00000
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268 11.5558 0.00000
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269 11.5797 0.00000
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270 11.6879 0.00000
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271 11.7252 0.00000
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272 11.9229 0.00000
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273 11.9308 0.00000
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274 12.0368 0.00000
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275 12.1036 0.00000
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276 12.2048 0.00000
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277 12.2056 0.00000
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278 12.2370 0.00000
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279 12.2921 0.00000
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280 12.4926 0.00000
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281 12.5851 0.00000
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282 12.6008 0.00000
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283 12.7005 0.00000
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284 12.7711 0.00000
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285 12.8118 0.00000
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286 12.8227 0.00000
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287 12.8662 0.00000
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288 12.8677 0.00000
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289 12.9496 0.00000
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290 13.0312 0.00000
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291 13.0447 0.00000
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292 13.0787 0.00000
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293 13.1692 0.00000
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294 13.1803 0.00000
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295 13.2235 0.00000
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296 13.2550 0.00000
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297 13.3322 0.00000
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298 13.3541 0.00000
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299 13.4057 0.00000
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301 13.4976 0.00000
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302 13.5151 0.00000
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303 13.5420 0.00000
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304 13.5438 0.00000
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305 13.5878 0.00000
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306 13.6651 0.00000
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308 13.7137 0.00000
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309 13.7637 0.00000
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310 13.7723 0.00000
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311 13.7929 0.00000
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312 13.8112 0.00000
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313 13.8785 0.00000
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314 14.0049 0.00000
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320 14.2861 0.00000
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321 14.4113 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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61 -2.5057 2.00000
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63 -2.3434 2.00000
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106 1.9638 2.00000
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108 2.1311 2.00000
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128 3.2299 2.00000
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129 3.2542 2.00000
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130 3.2542 2.00000
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131 3.2679 2.00000
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132 3.2679 2.00000
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133 3.3448 2.00000
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134 3.4095 2.00000
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135 3.7871 2.00000
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139 3.8278 2.00000
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140 3.8278 2.00000
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141 3.8444 2.00000
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142 3.8877 2.00000
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143 3.9642 2.00000
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144 4.0983 2.00000
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145 4.0983 2.00000
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146 4.1563 2.00000
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147 4.1563 2.00000
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148 4.1857 2.00000
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259 10.8964 0.00000
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260 10.8965 0.00000
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264 11.3387 0.00000
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265 11.4452 0.00000
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270 11.5306 0.00000
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271 11.6762 0.00000
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275 12.3812 0.00000
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276 12.3812 0.00000
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280 12.5460 0.00000
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286 12.8453 0.00000
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287 12.9196 0.00000
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288 12.9196 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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86 0.9278 2.00000
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|
87 1.0050 2.00000
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88 1.0222 2.00000
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89 1.0277 2.00000
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|
90 1.0346 2.00000
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|
91 1.0890 2.00000
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|
92 1.1446 2.00000
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|
93 1.2035 2.00000
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|
94 1.2199 2.00000
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|
95 1.2562 2.00000
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|
96 1.2643 2.00000
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|
97 1.2880 2.00000
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|
98 1.2910 2.00000
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99 1.2986 2.00000
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100 1.3837 2.00000
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|
101 1.4076 2.00000
|
|
102 1.8115 2.00000
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|
103 1.8476 2.00000
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|
104 1.8498 2.00000
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|
105 1.8703 2.00000
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|
106 1.9942 2.00000
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|
107 1.9962 2.00000
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108 2.0938 2.00000
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109 2.1047 2.00000
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110 2.1111 2.00000
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111 2.1682 2.00000
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112 2.1695 2.00000
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113 2.1901 2.00000
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114 2.2167 2.00000
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115 2.5136 2.00000
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116 2.6138 2.00000
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117 2.6284 2.00000
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118 2.7452 2.00000
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119 2.7957 2.00000
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120 2.8174 2.00000
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121 2.9594 2.00000
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122 3.0235 2.00000
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123 3.0934 2.00000
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124 3.1025 2.00000
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125 3.1126 2.00000
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126 3.1452 2.00000
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127 3.1502 2.00000
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128 3.1652 2.00000
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129 3.3623 2.00000
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130 3.3935 2.00000
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131 3.4014 2.00000
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132 3.4043 2.00000
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133 3.4680 2.00000
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134 3.5532 2.00000
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135 3.5579 2.00000
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136 3.5618 2.00000
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137 3.6207 2.00000
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138 3.7056 2.00000
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139 3.9079 2.00000
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140 3.9237 2.00000
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141 3.9518 2.00000
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142 3.9899 2.00000
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143 3.9920 2.00000
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144 3.9920 2.00000
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145 4.1104 2.00000
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|
146 4.1771 2.00000
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|
147 4.1893 2.00000
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148 4.2305 2.00000
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|
149 4.2527 2.00000
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|
150 4.3198 2.00000
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|
151 4.3555 2.00000
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152 4.3613 2.00000
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153 4.3768 2.00000
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154 4.3817 2.00000
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155 4.4300 2.00000
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|
156 4.4562 2.00000
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|
157 4.5124 2.00000
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158 4.5256 2.00000
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|
159 4.5311 2.00000
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160 4.5362 2.00000
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161 4.5559 2.00000
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|
162 4.5863 2.00000
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|
163 4.6026 2.00000
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|
164 4.7021 2.00000
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|
165 4.7117 2.00000
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|
166 4.7752 2.00000
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|
167 4.7791 2.00000
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|
168 4.7900 2.00000
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|
169 4.8899 2.00000
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|
170 4.8918 2.00000
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|
171 4.9208 2.00000
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|
172 4.9507 2.00000
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|
173 5.0725 2.00000
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|
174 5.0986 2.00000
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|
175 5.1428 2.00000
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|
176 5.1436 2.00000
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|
177 5.1543 2.00000
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|
178 5.1713 2.00000
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|
179 5.1760 2.00000
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|
180 5.1859 2.00000
|
|
181 5.2673 2.00000
|
|
182 5.2725 2.00000
|
|
183 5.2834 2.00000
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|
184 5.2933 2.00000
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185 5.3094 2.00000
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|
186 5.3308 2.00000
|
|
187 5.3335 2.00000
|
|
188 5.3698 2.00000
|
|
189 5.4268 2.00000
|
|
190 5.4902 2.00000
|
|
191 5.5261 2.00000
|
|
192 5.5782 2.00000
|
|
193 5.6095 2.00000
|
|
194 5.6873 2.00000
|
|
195 5.7519 2.00000
|
|
196 5.7587 2.00000
|
|
197 5.8188 2.00000
|
|
198 5.8369 2.00000
|
|
199 5.9241 2.00000
|
|
200 5.9279 2.00000
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|
201 5.9384 2.00000
|
|
202 6.0059 2.00000
|
|
203 6.0137 2.00000
|
|
204 6.0751 2.00000
|
|
205 6.0796 2.00000
|
|
206 6.0861 2.00000
|
|
207 6.0940 2.00000
|
|
208 6.1052 2.00000
|
|
209 6.1292 2.00000
|
|
210 6.1365 2.00000
|
|
211 6.1367 2.00000
|
|
212 6.1561 2.00000
|
|
213 6.1624 2.00000
|
|
214 6.2605 2.00000
|
|
215 6.2806 2.00000
|
|
216 6.3013 2.00000
|
|
217 6.3023 2.00000
|
|
218 6.3451 2.00000
|
|
219 6.3678 2.00000
|
|
220 6.4490 2.00000
|
|
221 6.4586 2.00000
|
|
222 6.4941 2.00000
|
|
223 6.4953 2.00000
|
|
224 6.4987 2.00000
|
|
225 6.5083 2.00000
|
|
226 6.5090 2.00000
|
|
227 6.5482 2.00000
|
|
228 6.5502 2.00000
|
|
229 6.5522 2.00000
|
|
230 6.5559 2.00000
|
|
231 6.5843 2.00000
|
|
232 6.6549 2.00000
|
|
233 6.6551 2.00000
|
|
234 6.6661 2.00000
|
|
235 6.7101 2.00000
|
|
236 6.7451 2.00000
|
|
237 6.7627 2.00000
|
|
238 6.7894 2.00000
|
|
239 6.8355 2.00000
|
|
240 6.8432 2.00000
|
|
241 6.8488 2.00000
|
|
242 6.9501 2.00000
|
|
243 7.0538 2.00000
|
|
244 7.0543 2.00000
|
|
245 7.0910 2.00000
|
|
246 7.1425 2.00000
|
|
247 7.2230 2.00000
|
|
248 7.3093 2.00000
|
|
249 7.3915 2.00000
|
|
250 7.3974 2.00000
|
|
251 7.4085 2.00000
|
|
252 7.4372 2.00000
|
|
253 7.5275 2.00000
|
|
254 7.5939 2.00000
|
|
255 7.7059 2.00000
|
|
256 7.8470 2.00000
|
|
257 10.9377 0.00000
|
|
258 11.0413 0.00000
|
|
259 11.1473 0.00000
|
|
260 11.1478 0.00000
|
|
261 11.2902 0.00000
|
|
262 11.3015 0.00000
|
|
263 11.3530 0.00000
|
|
264 11.5347 0.00000
|
|
265 11.5349 0.00000
|
|
266 11.5747 0.00000
|
|
267 11.6173 0.00000
|
|
268 11.6631 0.00000
|
|
269 11.6670 0.00000
|
|
270 11.6679 0.00000
|
|
271 11.6982 0.00000
|
|
272 11.7735 0.00000
|
|
273 11.8029 0.00000
|
|
274 11.9136 0.00000
|
|
275 11.9210 0.00000
|
|
276 11.9657 0.00000
|
|
277 12.0349 0.00000
|
|
278 12.1331 0.00000
|
|
279 12.2395 0.00000
|
|
280 12.4397 0.00000
|
|
281 12.4609 0.00000
|
|
282 12.6630 0.00000
|
|
283 12.6864 0.00000
|
|
284 12.8296 0.00000
|
|
285 12.8842 0.00000
|
|
286 12.9523 0.00000
|
|
287 12.9750 0.00000
|
|
288 13.0124 0.00000
|
|
289 13.0208 0.00000
|
|
290 13.0557 0.00000
|
|
291 13.1092 0.00000
|
|
292 13.1170 0.00000
|
|
293 13.2000 0.00000
|
|
294 13.2187 0.00000
|
|
295 13.2619 0.00000
|
|
296 13.2695 0.00000
|
|
297 13.2815 0.00000
|
|
298 13.3202 0.00000
|
|
299 13.3288 0.00000
|
|
300 13.4717 0.00000
|
|
301 13.5688 0.00000
|
|
302 13.6083 0.00000
|
|
303 13.6741 0.00000
|
|
304 13.6844 0.00000
|
|
305 13.6876 0.00000
|
|
306 13.6940 0.00000
|
|
307 13.7999 0.00000
|
|
308 13.8398 0.00000
|
|
309 13.8684 0.00000
|
|
310 13.8972 0.00000
|
|
311 13.9021 0.00000
|
|
312 13.9027 0.00000
|
|
313 13.9037 0.00000
|
|
314 14.0431 0.00000
|
|
315 14.0468 0.00000
|
|
316 14.0784 0.00000
|
|
317 14.1364 0.00000
|
|
318 14.2066 0.00000
|
|
319 14.2961 0.00000
|
|
320 14.3080 0.00000
|
|
321 14.5171 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 -0.001 -0.000 0.001 -0.001
|
|
25.219 35.187 -0.000 0.001 -0.001 -0.000 0.001 -0.001
|
|
-0.000 -0.000 4.122 0.000 0.000 7.679 0.000 0.000
|
|
0.001 0.001 0.000 4.122 0.000 0.000 7.679 0.000
|
|
-0.001 -0.001 0.000 0.000 4.122 0.000 0.000 7.680
|
|
-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
|
|
-0.001 -0.001 0.000 0.000 7.680 0.000 0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.938 -3.579 -0.005 -0.045 -0.118 0.002 0.017 0.041
|
|
-3.579 1.754 0.003 0.025 0.058 -0.001 -0.009 -0.020
|
|
-0.005 0.003 3.944 0.002 0.115 -1.068 -0.001 -0.036
|
|
-0.045 0.025 0.002 3.911 0.079 -0.001 -1.055 -0.025
|
|
-0.118 0.058 0.115 0.079 3.944 -0.036 -0.025 -1.068
|
|
0.002 -0.001 -1.068 -0.001 -0.036 0.304 0.000 0.011
|
|
0.017 -0.009 -0.001 -1.055 -0.025 0.000 0.300 0.008
|
|
0.041 -0.020 -0.036 -0.025 -1.068 0.011 0.008 0.305
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 2.5961: real time 2.6002
|
|
FORLOC: cpu time 0.0257: real time 0.0257
|
|
FORNL : cpu time 16.1636: real time 16.1733
|
|
STRESS: cpu time 27.2552: real time 27.2908
|
|
FORCOR: cpu time 0.0758: real time 0.0759
|
|
FORHAR: cpu time 0.0206: real time 0.0207
|
|
MIXING: cpu time 0.1504: real time 0.1508
|
|
OFIELD: cpu time 0.0001: real time 0.0001
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 710.18971 710.18971 710.18971
|
|
Ewald -6077.48006 -6077.31763 -6004.57041 0.00000 -0.00035 121.59771
|
|
Hartree 671.94848 672.01460 714.77223 0.00000 -0.00003 11.33728
|
|
E(xc) -1819.59989 -1819.59457 -1817.93915 0.00000 0.00000 -0.75043
|
|
Local -1292.61856 -1293.38136 -1400.26745 -0.00000 0.00035 -126.13651
|
|
n-local 2163.62935 2163.58513 2149.53378 -0.00000 -0.00005 18.60469
|
|
augment -367.31742 -367.33108 -366.65090 -0.00000 0.00000 -1.14464
|
|
Kinetic 6013.36850 6013.01713 6015.49049 -0.00000 0.00006 -14.37636
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 2.12011 1.18193 0.55830 -0.00000 -0.00001 9.13174
|
|
in kB 2.54278 1.41756 0.66960 -0.00000 -0.00002 10.95224
|
|
external pressure = 1.54 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
|
|
-----------------------------------------------------------------------------------------------
|
|
-.164E+01 -.826E-01 -.119E+01 0.134E+01 0.637E-01 0.943E+00 0.834E+00 0.399E-01 0.266E+00 -.120E-06 -.235E-07 0.106E-06
|
|
-.164E+01 0.834E-01 -.119E+01 0.134E+01 -.644E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.139E-06 0.983E-08 0.206E-06
|
|
-.155E+01 -.762E-01 -.903E+00 0.124E+01 0.603E-01 0.975E+00 0.831E+00 0.370E-01 -.563E-01 -.111E-06 -.157E-07 -.205E-06
|
|
-.155E+01 0.767E-01 -.903E+00 0.124E+01 -.608E-01 0.974E+00 0.831E+00 -.370E-01 -.563E-01 -.103E-06 -.455E-08 -.166E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.118E-06 0.704E-08 0.122E-06
|
|
-.164E+01 0.835E-01 -.119E+01 0.134E+01 -.645E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.978E-07 -.963E-08 0.196E-06
|
|
-.155E+01 -.760E-01 -.903E+00 0.124E+01 0.602E-01 0.974E+00 0.830E+00 0.369E-01 -.563E-01 -.120E-06 0.372E-08 -.221E-06
|
|
-.155E+01 0.756E-01 -.903E+00 0.124E+01 -.599E-01 0.975E+00 0.830E+00 -.368E-01 -.563E-01 -.113E-06 0.321E-07 -.186E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.111E-06 -.215E-07 0.103E-06
|
|
-.164E+01 0.835E-01 -.119E+01 0.134E+01 -.645E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.143E-06 0.161E-07 0.208E-06
|
|
-.155E+01 -.764E-01 -.903E+00 0.124E+01 0.605E-01 0.974E+00 0.831E+00 0.370E-01 -.563E-01 -.114E-06 -.154E-07 -.214E-06
|
|
-.155E+01 0.762E-01 -.903E+00 0.124E+01 -.603E-01 0.974E+00 0.831E+00 -.370E-01 -.563E-01 -.111E-06 -.154E-07 -.167E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.112E-06 0.120E-07 0.113E-06
|
|
-.164E+01 0.833E-01 -.119E+01 0.134E+01 -.644E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.100E-06 -.174E-07 0.204E-06
|
|
-.155E+01 -.761E-01 -.903E+00 0.124E+01 0.602E-01 0.974E+00 0.830E+00 0.369E-01 -.563E-01 -.120E-06 -.131E-09 -.218E-06
|
|
-.155E+01 0.759E-01 -.903E+00 0.124E+01 -.600E-01 0.974E+00 0.830E+00 -.369E-01 -.563E-01 -.108E-06 0.323E-07 -.192E-06
|
|
-.164E+01 -.826E-01 -.119E+01 0.134E+01 0.636E-01 0.943E+00 0.834E+00 0.399E-01 0.266E+00 -.108E-06 -.181E-07 0.995E-07
|
|
-.164E+01 0.834E-01 -.119E+01 0.134E+01 -.644E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.905E-07 0.163E-07 0.202E-06
|
|
-.155E+01 -.763E-01 -.903E+00 0.124E+01 0.603E-01 0.974E+00 0.830E+00 0.370E-01 -.563E-01 -.132E-06 -.119E-07 -.207E-06
|
|
-.155E+01 0.767E-01 -.903E+00 0.124E+01 -.608E-01 0.974E+00 0.830E+00 -.370E-01 -.563E-01 -.125E-06 -.147E-07 -.201E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.112E-06 0.720E-08 0.130E-06
|
|
-.164E+01 0.835E-01 -.119E+01 0.134E+01 -.645E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.131E-06 0.148E-07 0.211E-06
|
|
-.155E+01 -.763E-01 -.903E+00 0.124E+01 0.604E-01 0.974E+00 0.830E+00 0.370E-01 -.563E-01 -.126E-06 -.499E-08 -.209E-06
|
|
-.155E+01 0.759E-01 -.904E+00 0.124E+01 -.601E-01 0.975E+00 0.830E+00 -.369E-01 -.562E-01 -.117E-06 0.394E-07 -.200E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.112E-06 -.188E-07 0.959E-07
|
|
-.164E+01 0.835E-01 -.119E+01 0.134E+01 -.645E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.839E-07 0.246E-07 0.206E-06
|
|
-.155E+01 -.764E-01 -.903E+00 0.124E+01 0.605E-01 0.974E+00 0.830E+00 0.370E-01 -.563E-01 -.134E-06 -.117E-07 -.207E-06
|
|
-.155E+01 0.762E-01 -.903E+00 0.124E+01 -.603E-01 0.974E+00 0.830E+00 -.370E-01 -.563E-01 -.124E-06 -.206E-07 -.195E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.113E-06 0.290E-08 0.129E-06
|
|
-.164E+01 0.833E-01 -.119E+01 0.134E+01 -.644E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.132E-06 0.364E-08 0.217E-06
|
|
-.155E+01 -.764E-01 -.903E+00 0.124E+01 0.605E-01 0.974E+00 0.830E+00 0.370E-01 -.563E-01 -.126E-06 -.770E-08 -.205E-06
|
|
-.155E+01 0.762E-01 -.903E+00 0.124E+01 -.603E-01 0.974E+00 0.830E+00 -.370E-01 -.563E-01 -.121E-06 0.388E-07 -.206E-06
|
|
-.164E+01 -.826E-01 -.119E+01 0.134E+01 0.636E-01 0.943E+00 0.834E+00 0.399E-01 0.266E+00 -.119E-06 -.210E-07 0.110E-06
|
|
-.164E+01 0.834E-01 -.119E+01 0.134E+01 -.644E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.132E-06 0.159E-07 0.202E-06
|
|
-.155E+01 -.762E-01 -.903E+00 0.124E+01 0.603E-01 0.974E+00 0.830E+00 0.370E-01 -.563E-01 -.113E-06 -.145E-07 -.206E-06
|
|
-.155E+01 0.767E-01 -.903E+00 0.124E+01 -.608E-01 0.974E+00 0.830E+00 -.370E-01 -.563E-01 -.100E-06 -.585E-08 -.168E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.111E-06 0.112E-07 0.125E-06
|
|
-.164E+01 0.835E-01 -.119E+01 0.134E+01 -.645E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.979E-07 -.146E-07 0.197E-06
|
|
-.155E+01 -.763E-01 -.903E+00 0.124E+01 0.604E-01 0.974E+00 0.830E+00 0.370E-01 -.563E-01 -.114E-06 0.716E-09 -.220E-06
|
|
-.155E+01 0.759E-01 -.904E+00 0.124E+01 -.601E-01 0.975E+00 0.830E+00 -.369E-01 -.562E-01 -.110E-06 0.352E-07 -.194E-06
|
|
-.164E+01 -.835E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.112E-06 -.247E-07 0.102E-06
|
|
-.164E+01 0.835E-01 -.119E+01 0.134E+01 -.645E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.143E-06 0.119E-07 0.203E-06
|
|
-.155E+01 -.764E-01 -.903E+00 0.124E+01 0.605E-01 0.974E+00 0.830E+00 0.370E-01 -.563E-01 -.111E-06 -.127E-07 -.207E-06
|
|
-.155E+01 0.762E-01 -.903E+00 0.124E+01 -.603E-01 0.974E+00 0.830E+00 -.370E-01 -.563E-01 -.102E-06 -.190E-07 -.169E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.112E-06 0.113E-07 0.116E-06
|
|
-.164E+01 0.834E-01 -.119E+01 0.134E+01 -.644E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.889E-07 -.159E-07 0.203E-06
|
|
-.155E+01 -.764E-01 -.903E+00 0.124E+01 0.605E-01 0.974E+00 0.830E+00 0.370E-01 -.563E-01 -.118E-06 -.387E-08 -.218E-06
|
|
-.155E+01 0.762E-01 -.903E+00 0.124E+01 -.603E-01 0.974E+00 0.830E+00 -.370E-01 -.563E-01 -.104E-06 0.344E-07 -.188E-06
|
|
-.164E+01 -.825E-01 -.119E+01 0.134E+01 0.636E-01 0.943E+00 0.834E+00 0.399E-01 0.266E+00 -.105E-06 -.140E-07 0.982E-07
|
|
-.164E+01 0.833E-01 -.119E+01 0.134E+01 -.643E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.927E-07 0.188E-07 0.202E-06
|
|
-.155E+01 -.762E-01 -.903E+00 0.124E+01 0.603E-01 0.975E+00 0.830E+00 0.370E-01 -.563E-01 -.130E-06 -.757E-08 -.210E-06
|
|
-.155E+01 0.767E-01 -.903E+00 0.124E+01 -.607E-01 0.974E+00 0.830E+00 -.370E-01 -.563E-01 -.128E-06 -.181E-07 -.202E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.108E-06 0.839E-08 0.133E-06
|
|
-.164E+01 0.835E-01 -.119E+01 0.134E+01 -.645E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.126E-06 0.159E-07 0.214E-06
|
|
-.155E+01 -.766E-01 -.903E+00 0.124E+01 0.606E-01 0.974E+00 0.830E+00 0.371E-01 -.562E-01 -.127E-06 -.299E-08 -.209E-06
|
|
-.155E+01 0.762E-01 -.904E+00 0.124E+01 -.603E-01 0.975E+00 0.830E+00 -.369E-01 -.562E-01 -.122E-06 0.450E-07 -.201E-06
|
|
-.164E+01 -.835E-01 -.119E+01 0.134E+01 0.645E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.117E-06 -.214E-07 0.100E-06
|
|
-.164E+01 0.834E-01 -.119E+01 0.134E+01 -.645E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.854E-07 0.198E-07 0.204E-06
|
|
-.155E+01 -.764E-01 -.903E+00 0.124E+01 0.605E-01 0.974E+00 0.830E+00 0.370E-01 -.563E-01 -.127E-06 -.117E-07 -.206E-06
|
|
-.155E+01 0.762E-01 -.903E+00 0.124E+01 -.603E-01 0.974E+00 0.830E+00 -.370E-01 -.563E-01 -.119E-06 -.233E-07 -.195E-06
|
|
-.164E+01 -.836E-01 -.119E+01 0.134E+01 0.646E-01 0.943E+00 0.834E+00 0.401E-01 0.266E+00 -.112E-06 -.588E-09 0.133E-06
|
|
-.164E+01 0.834E-01 -.119E+01 0.134E+01 -.644E-01 0.943E+00 0.834E+00 -.401E-01 0.266E+00 -.131E-06 0.282E-08 0.212E-06
|
|
-.155E+01 -.767E-01 -.904E+00 0.124E+01 0.607E-01 0.975E+00 0.830E+00 0.371E-01 -.562E-01 -.124E-06 -.107E-07 -.209E-06
|
|
-.155E+01 0.765E-01 -.903E+00 0.124E+01 -.605E-01 0.975E+00 0.830E+00 -.371E-01 -.562E-01 -.128E-06 0.341E-07 -.203E-06
|
|
0.104E+01 -.437E-01 0.104E+01 -.128E+01 0.591E-01 -.100E+01 -.278E+00 0.508E-02 -.592E-01 0.102E-05 0.698E-08 0.138E-06
|
|
0.104E+01 0.445E-01 0.104E+01 -.128E+01 -.599E-01 -.100E+01 -.278E+00 -.517E-02 -.592E-01 0.103E-05 -.206E-07 0.352E-06
|
|
0.108E+01 0.490E-01 0.602E+00 -.130E+01 -.649E-01 -.916E+00 -.319E+00 -.640E-02 0.298E+00 0.103E-05 -.271E-07 -.357E-06
|
|
0.108E+01 -.487E-01 0.603E+00 -.130E+01 0.645E-01 -.916E+00 -.319E+00 0.645E-02 0.298E+00 0.106E-05 0.155E-07 -.292E-06
|
|
0.104E+01 -.449E-01 0.104E+01 -.128E+01 0.603E-01 -.100E+01 -.278E+00 0.516E-02 -.592E-01 0.102E-05 0.298E-07 0.135E-06
|
|
0.104E+01 0.448E-01 0.105E+01 -.128E+01 -.602E-01 -.100E+01 -.278E+00 -.514E-02 -.592E-01 0.104E-05 -.268E-07 0.352E-06
|
|
0.108E+01 0.486E-01 0.603E+00 -.130E+01 -.645E-01 -.916E+00 -.319E+00 -.642E-02 0.298E+00 0.103E-05 -.327E-08 -.350E-06
|
|
0.108E+01 -.489E-01 0.602E+00 -.130E+01 0.648E-01 -.916E+00 -.319E+00 0.643E-02 0.298E+00 0.104E-05 0.234E-07 -.297E-06
|
|
0.104E+01 -.447E-01 0.104E+01 -.128E+01 0.601E-01 -.100E+01 -.278E+00 0.517E-02 -.592E-01 0.102E-05 0.295E-08 0.139E-06
|
|
0.104E+01 0.446E-01 0.104E+01 -.128E+01 -.600E-01 -.100E+01 -.278E+00 -.517E-02 -.592E-01 0.103E-05 -.187E-07 0.354E-06
|
|
0.108E+01 0.487E-01 0.603E+00 -.130E+01 -.646E-01 -.916E+00 -.319E+00 -.645E-02 0.298E+00 0.102E-05 -.330E-07 -.355E-06
|
|
0.108E+01 -.489E-01 0.603E+00 -.130E+01 0.648E-01 -.916E+00 -.319E+00 0.644E-02 0.298E+00 0.105E-05 0.968E-08 -.292E-06
|
|
0.104E+01 -.450E-01 0.104E+01 -.128E+01 0.604E-01 -.100E+01 -.278E+00 0.517E-02 -.592E-01 0.102E-05 0.311E-07 0.133E-06
|
|
0.104E+01 0.446E-01 0.104E+01 -.128E+01 -.601E-01 -.100E+01 -.278E+00 -.515E-02 -.592E-01 0.104E-05 -.303E-07 0.351E-06
|
|
0.108E+01 0.487E-01 0.603E+00 -.130E+01 -.647E-01 -.916E+00 -.319E+00 -.644E-02 0.298E+00 0.103E-05 -.234E-08 -.354E-06
|
|
0.108E+01 -.489E-01 0.603E+00 -.130E+01 0.649E-01 -.916E+00 -.319E+00 0.643E-02 0.298E+00 0.104E-05 0.207E-07 -.291E-06
|
|
0.104E+01 -.439E-01 0.105E+01 -.128E+01 0.593E-01 -.100E+01 -.278E+00 0.507E-02 -.592E-01 0.102E-05 0.116E-07 0.130E-06
|
|
0.104E+01 0.447E-01 0.105E+01 -.128E+01 -.601E-01 -.100E+01 -.278E+00 -.515E-02 -.592E-01 0.104E-05 -.219E-07 0.355E-06
|
|
0.108E+01 0.490E-01 0.602E+00 -.130E+01 -.649E-01 -.916E+00 -.319E+00 -.640E-02 0.298E+00 0.102E-05 -.305E-07 -.354E-06
|
|
0.108E+01 -.486E-01 0.603E+00 -.130E+01 0.645E-01 -.916E+00 -.319E+00 0.645E-02 0.298E+00 0.103E-05 0.226E-07 -.297E-06
|
|
0.104E+01 -.449E-01 0.104E+01 -.128E+01 0.604E-01 -.100E+01 -.278E+00 0.516E-02 -.592E-01 0.102E-05 0.269E-07 0.127E-06
|
|
0.104E+01 0.448E-01 0.105E+01 -.128E+01 -.603E-01 -.100E+01 -.278E+00 -.514E-02 -.592E-01 0.103E-05 -.203E-07 0.351E-06
|
|
0.108E+01 0.486E-01 0.603E+00 -.130E+01 -.644E-01 -.916E+00 -.319E+00 -.643E-02 0.298E+00 0.103E-05 -.701E-08 -.351E-06
|
|
0.108E+01 -.488E-01 0.602E+00 -.130E+01 0.647E-01 -.916E+00 -.319E+00 0.644E-02 0.298E+00 0.105E-05 0.298E-07 -.301E-06
|
|
0.104E+01 -.449E-01 0.104E+01 -.128E+01 0.603E-01 -.100E+01 -.278E+00 0.515E-02 -.592E-01 0.102E-05 0.429E-08 0.128E-06
|
|
0.104E+01 0.448E-01 0.104E+01 -.128E+01 -.602E-01 -.100E+01 -.278E+00 -.515E-02 -.592E-01 0.104E-05 -.162E-07 0.359E-06
|
|
0.108E+01 0.487E-01 0.603E+00 -.130E+01 -.646E-01 -.916E+00 -.319E+00 -.646E-02 0.298E+00 0.102E-05 -.281E-07 -.354E-06
|
|
0.108E+01 -.489E-01 0.603E+00 -.130E+01 0.648E-01 -.916E+00 -.319E+00 0.644E-02 0.298E+00 0.103E-05 0.128E-07 -.296E-06
|
|
0.104E+01 -.450E-01 0.104E+01 -.128E+01 0.604E-01 -.100E+01 -.278E+00 0.517E-02 -.592E-01 0.102E-05 0.300E-07 0.120E-06
|
|
0.104E+01 0.447E-01 0.104E+01 -.128E+01 -.601E-01 -.100E+01 -.278E+00 -.515E-02 -.592E-01 0.103E-05 -.207E-07 0.356E-06
|
|
0.108E+01 0.487E-01 0.602E+00 -.130E+01 -.646E-01 -.916E+00 -.319E+00 -.645E-02 0.298E+00 0.102E-05 -.828E-08 -.353E-06
|
|
0.108E+01 -.489E-01 0.603E+00 -.130E+01 0.648E-01 -.916E+00 -.319E+00 0.644E-02 0.298E+00 0.105E-05 0.276E-07 -.298E-06
|
|
0.104E+01 -.439E-01 0.105E+01 -.128E+01 0.593E-01 -.100E+01 -.278E+00 0.506E-02 -.592E-01 0.102E-05 0.974E-08 0.137E-06
|
|
0.104E+01 0.447E-01 0.105E+01 -.128E+01 -.601E-01 -.100E+01 -.278E+00 -.515E-02 -.592E-01 0.103E-05 -.200E-07 0.352E-06
|
|
0.108E+01 0.490E-01 0.602E+00 -.130E+01 -.649E-01 -.916E+00 -.319E+00 -.639E-02 0.298E+00 0.103E-05 -.279E-07 -.356E-06
|
|
0.108E+01 -.486E-01 0.603E+00 -.130E+01 0.645E-01 -.916E+00 -.319E+00 0.645E-02 0.298E+00 0.106E-05 0.145E-07 -.292E-06
|
|
0.104E+01 -.449E-01 0.104E+01 -.128E+01 0.603E-01 -.100E+01 -.278E+00 0.517E-02 -.592E-01 0.103E-05 0.313E-07 0.134E-06
|
|
0.104E+01 0.448E-01 0.105E+01 -.128E+01 -.602E-01 -.100E+01 -.278E+00 -.514E-02 -.592E-01 0.104E-05 -.296E-07 0.351E-06
|
|
0.108E+01 0.486E-01 0.603E+00 -.130E+01 -.644E-01 -.916E+00 -.319E+00 -.643E-02 0.298E+00 0.103E-05 -.163E-08 -.350E-06
|
|
0.108E+01 -.488E-01 0.602E+00 -.130E+01 0.647E-01 -.916E+00 -.319E+00 0.644E-02 0.298E+00 0.104E-05 0.260E-07 -.296E-06
|
|
0.104E+01 -.449E-01 0.105E+01 -.128E+01 0.603E-01 -.100E+01 -.278E+00 0.515E-02 -.592E-01 0.103E-05 -.666E-09 0.138E-06
|
|
0.104E+01 0.448E-01 0.104E+01 -.128E+01 -.602E-01 -.100E+01 -.278E+00 -.515E-02 -.592E-01 0.103E-05 -.206E-07 0.353E-06
|
|
0.108E+01 0.487E-01 0.603E+00 -.130E+01 -.646E-01 -.916E+00 -.319E+00 -.645E-02 0.298E+00 0.103E-05 -.295E-07 -.356E-06
|
|
0.108E+01 -.489E-01 0.603E+00 -.130E+01 0.648E-01 -.916E+00 -.319E+00 0.644E-02 0.298E+00 0.106E-05 0.106E-07 -.293E-06
|
|
0.104E+01 -.450E-01 0.105E+01 -.128E+01 0.604E-01 -.100E+01 -.278E+00 0.517E-02 -.592E-01 0.103E-05 0.349E-07 0.134E-06
|
|
0.104E+01 0.447E-01 0.104E+01 -.128E+01 -.601E-01 -.100E+01 -.278E+00 -.515E-02 -.592E-01 0.105E-05 -.315E-07 0.353E-06
|
|
0.108E+01 0.487E-01 0.602E+00 -.130E+01 -.646E-01 -.916E+00 -.319E+00 -.645E-02 0.298E+00 0.103E-05 -.465E-08 -.354E-06
|
|
0.108E+01 -.489E-01 0.603E+00 -.130E+01 0.648E-01 -.916E+00 -.319E+00 0.644E-02 0.298E+00 0.104E-05 0.186E-07 -.293E-06
|
|
0.104E+01 -.441E-01 0.105E+01 -.128E+01 0.595E-01 -.100E+01 -.278E+00 0.505E-02 -.592E-01 0.102E-05 0.144E-07 0.131E-06
|
|
0.104E+01 0.448E-01 0.105E+01 -.128E+01 -.603E-01 -.100E+01 -.278E+00 -.513E-02 -.592E-01 0.104E-05 -.192E-07 0.355E-06
|
|
0.108E+01 0.490E-01 0.602E+00 -.130E+01 -.649E-01 -.916E+00 -.319E+00 -.639E-02 0.298E+00 0.103E-05 -.272E-07 -.353E-06
|
|
0.108E+01 -.487E-01 0.603E+00 -.130E+01 0.646E-01 -.916E+00 -.319E+00 0.645E-02 0.298E+00 0.103E-05 0.188E-07 -.297E-06
|
|
0.104E+01 -.449E-01 0.104E+01 -.128E+01 0.603E-01 -.100E+01 -.278E+00 0.517E-02 -.592E-01 0.102E-05 0.325E-07 0.128E-06
|
|
0.104E+01 0.448E-01 0.105E+01 -.128E+01 -.602E-01 -.100E+01 -.278E+00 -.514E-02 -.592E-01 0.103E-05 -.168E-07 0.354E-06
|
|
0.108E+01 0.485E-01 0.603E+00 -.130E+01 -.643E-01 -.916E+00 -.319E+00 -.645E-02 0.298E+00 0.103E-05 -.333E-08 -.350E-06
|
|
0.108E+01 -.487E-01 0.602E+00 -.130E+01 0.646E-01 -.916E+00 -.319E+00 0.646E-02 0.298E+00 0.105E-05 0.319E-07 -.299E-06
|
|
0.104E+01 -.450E-01 0.105E+01 -.128E+01 0.605E-01 -.100E+01 -.278E+00 0.514E-02 -.592E-01 0.102E-05 0.203E-08 0.132E-06
|
|
0.104E+01 0.449E-01 0.105E+01 -.128E+01 -.604E-01 -.100E+01 -.278E+00 -.513E-02 -.592E-01 0.104E-05 -.187E-07 0.358E-06
|
|
0.108E+01 0.487E-01 0.603E+00 -.130E+01 -.646E-01 -.916E+00 -.319E+00 -.645E-02 0.298E+00 0.103E-05 -.308E-07 -.355E-06
|
|
0.108E+01 -.489E-01 0.602E+00 -.130E+01 0.648E-01 -.916E+00 -.319E+00 0.644E-02 0.298E+00 0.103E-05 0.150E-07 -.297E-06
|
|
0.104E+01 -.450E-01 0.105E+01 -.128E+01 0.604E-01 -.100E+01 -.278E+00 0.518E-02 -.592E-01 0.102E-05 0.272E-07 0.125E-06
|
|
0.104E+01 0.446E-01 0.105E+01 -.128E+01 -.601E-01 -.100E+01 -.278E+00 -.515E-02 -.592E-01 0.103E-05 -.239E-07 0.354E-06
|
|
0.108E+01 0.486E-01 0.602E+00 -.130E+01 -.645E-01 -.916E+00 -.319E+00 -.646E-02 0.298E+00 0.102E-05 -.929E-08 -.354E-06
|
|
0.108E+01 -.488E-01 0.603E+00 -.130E+01 0.647E-01 -.916E+00 -.319E+00 0.645E-02 0.298E+00 0.105E-05 0.240E-07 -.299E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
-.342E+02 0.768E-04 -.144E+02 0.105E-12 -.732E-13 0.120E-12 0.342E+02 -.769E-04 0.144E+02 0.586E-04 0.386E-07 -.392E-05
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.53551 0.89144 2.52649 0.537102 0.020992 0.016052
|
|
1.53551 4.45721 7.58139 0.537109 -0.021122 0.016060
|
|
12.34396 0.00000 10.10826 0.520512 0.021088 0.014826
|
|
12.34396 0.00000 5.05336 0.520507 -0.021079 0.014794
|
|
12.34369 3.56576 2.52649 0.537025 0.021131 0.016059
|
|
12.34369 1.78289 7.58139 0.537025 -0.021109 0.016050
|
|
1.53579 2.67433 10.10826 0.520335 0.021067 0.014781
|
|
1.53579 2.67433 5.05336 0.520334 -0.021014 0.014812
|
|
1.53551 6.24009 2.52649 0.537109 0.021123 0.016061
|
|
1.53551 9.80586 7.58139 0.537109 -0.021123 0.016061
|
|
12.34396 5.34865 10.10826 0.520512 0.021091 0.014813
|
|
12.34396 5.34865 5.05336 0.520512 -0.021091 0.014812
|
|
12.34369 8.91441 2.52649 0.537025 0.021130 0.016049
|
|
12.34369 7.13154 7.58139 0.537025 -0.021113 0.016051
|
|
1.53579 8.02298 10.10826 0.520335 0.021067 0.014793
|
|
1.53579 8.02298 5.05336 0.520335 -0.021063 0.014795
|
|
4.62356 0.89144 2.52649 0.537086 0.020987 0.016045
|
|
4.62356 4.45721 7.58139 0.537093 -0.021117 0.016053
|
|
3.07981 0.00000 10.10826 0.520376 0.021077 0.014821
|
|
3.07981 0.00000 5.05336 0.520372 -0.021068 0.014790
|
|
3.07954 3.56576 2.52649 0.537099 0.021136 0.016059
|
|
3.07954 1.78289 7.58139 0.537099 -0.021114 0.016051
|
|
4.62384 2.67433 10.10826 0.520388 0.021086 0.014799
|
|
4.62384 2.67433 5.05336 0.520387 -0.021034 0.014829
|
|
4.62356 6.24009 2.52649 0.537093 0.021117 0.016054
|
|
4.62356 9.80586 7.58139 0.537093 -0.021117 0.016054
|
|
3.07981 5.34865 10.10826 0.520377 0.021080 0.014809
|
|
3.07981 5.34865 5.05336 0.520377 -0.021080 0.014808
|
|
3.07954 8.91441 2.52649 0.537099 0.021135 0.016049
|
|
3.07954 7.13154 7.58139 0.537099 -0.021118 0.016051
|
|
4.62384 8.02298 10.10826 0.520388 0.021087 0.014811
|
|
4.62384 8.02298 5.05336 0.520388 -0.021083 0.014812
|
|
7.71161 0.89144 2.52649 0.537086 0.020989 0.016045
|
|
7.71161 4.45721 7.58139 0.537093 -0.021120 0.016052
|
|
6.16786 0.00000 10.10826 0.520386 0.021082 0.014820
|
|
6.16786 0.00000 5.05336 0.520381 -0.021072 0.014789
|
|
6.16759 3.56576 2.52649 0.537094 0.021133 0.016062
|
|
6.16759 1.78289 7.58139 0.537094 -0.021112 0.016053
|
|
7.71189 2.67433 10.10826 0.520388 0.021080 0.014797
|
|
7.71189 2.67433 5.05336 0.520387 -0.021028 0.014827
|
|
7.71161 6.24009 2.52649 0.537093 0.021120 0.016054
|
|
7.71161 9.80586 7.58139 0.537093 -0.021120 0.016054
|
|
6.16786 5.34865 10.10826 0.520386 0.021085 0.014808
|
|
6.16786 5.34865 5.05336 0.520386 -0.021084 0.014807
|
|
6.16759 8.91441 2.52649 0.537094 0.021133 0.016052
|
|
6.16759 7.13154 7.58139 0.537094 -0.021116 0.016054
|
|
7.71189 8.02298 10.10826 0.520388 0.021081 0.014809
|
|
7.71189 8.02298 5.05336 0.520388 -0.021077 0.014810
|
|
10.79966 0.89144 2.52649 0.537099 0.020986 0.016040
|
|
10.79966 4.45721 7.58139 0.537106 -0.021116 0.016048
|
|
9.25591 0.00000 10.10826 0.520376 0.021086 0.014819
|
|
9.25591 0.00000 5.05336 0.520372 -0.021077 0.014788
|
|
9.25564 3.56576 2.52649 0.537099 0.021131 0.016064
|
|
9.25564 1.78289 7.58139 0.537099 -0.021110 0.016056
|
|
10.79994 2.67433 10.10826 0.520345 0.021093 0.014808
|
|
10.79994 2.67433 5.05336 0.520345 -0.021041 0.014838
|
|
10.79966 6.24009 2.52649 0.537106 0.021117 0.016049
|
|
10.79966 9.80586 7.58139 0.537106 -0.021117 0.016049
|
|
9.25591 5.34865 10.10826 0.520377 0.021089 0.014807
|
|
9.25591 5.34865 5.05336 0.520377 -0.021089 0.014806
|
|
9.25564 8.91441 2.52649 0.537099 0.021130 0.016055
|
|
9.25564 7.13154 7.58139 0.537099 -0.021113 0.016056
|
|
10.79994 8.02298 10.10826 0.520345 0.021093 0.014820
|
|
10.79994 8.02298 5.05336 0.520346 -0.021089 0.014821
|
|
1.56321 0.89144 4.42750 -0.517697 0.020469 -0.015648
|
|
1.56321 4.45721 9.48240 -0.517703 -0.020573 -0.015644
|
|
0.02000 0.00000 1.89353 -0.539860 -0.022297 -0.015193
|
|
0.02000 0.00000 6.94843 -0.539867 0.022345 -0.015217
|
|
0.01918 3.56576 4.42750 -0.517530 0.020590 -0.015645
|
|
0.01918 1.78289 9.48240 -0.517530 -0.020578 -0.015642
|
|
1.56402 2.67433 1.89353 -0.539801 -0.022296 -0.015229
|
|
1.56402 2.67433 6.94843 -0.539802 0.022348 -0.015206
|
|
1.56321 6.24009 4.42750 -0.517703 0.020575 -0.015647
|
|
1.56321 9.80586 9.48240 -0.517703 -0.020573 -0.015652
|
|
0.02000 5.34865 1.89353 -0.539867 -0.022347 -0.015215
|
|
0.02000 5.34865 6.94843 -0.539867 0.022343 -0.015214
|
|
0.01918 8.91441 4.42750 -0.517530 0.020603 -0.015641
|
|
0.01918 7.13154 9.48240 -0.517530 -0.020581 -0.015645
|
|
1.56402 8.02298 1.89353 -0.539802 -0.022349 -0.015210
|
|
1.56402 8.02298 6.94843 -0.539802 0.022346 -0.015210
|
|
4.65126 0.89144 4.42750 -0.517656 0.020485 -0.015652
|
|
4.65126 4.45721 9.48240 -0.517662 -0.020589 -0.015648
|
|
3.10805 0.00000 1.89353 -0.539807 -0.022293 -0.015190
|
|
3.10805 0.00000 6.94843 -0.539814 0.022341 -0.015214
|
|
3.10723 3.56576 4.42750 -0.517672 0.020600 -0.015652
|
|
3.10723 1.78289 9.48240 -0.517672 -0.020588 -0.015649
|
|
4.65207 2.67433 1.89353 -0.539817 -0.022290 -0.015231
|
|
4.65207 2.67433 6.94843 -0.539818 0.022343 -0.015208
|
|
4.65126 6.24009 4.42750 -0.517662 0.020591 -0.015651
|
|
4.65126 9.80586 9.48240 -0.517662 -0.020588 -0.015656
|
|
3.10805 5.34865 1.89353 -0.539814 -0.022344 -0.015212
|
|
3.10805 5.34865 6.94843 -0.539814 0.022339 -0.015211
|
|
3.10723 8.91441 4.42750 -0.517673 0.020613 -0.015648
|
|
3.10723 7.13154 9.48240 -0.517672 -0.020591 -0.015652
|
|
4.65207 8.02298 1.89353 -0.539818 -0.022343 -0.015211
|
|
4.65207 8.02298 6.94843 -0.539818 0.022340 -0.015212
|
|
7.73931 0.89144 4.42750 -0.517656 0.020484 -0.015651
|
|
7.73931 4.45721 9.48240 -0.517662 -0.020589 -0.015648
|
|
6.19610 0.00000 1.89353 -0.539809 -0.022295 -0.015190
|
|
6.19610 0.00000 6.94843 -0.539816 0.022342 -0.015214
|
|
6.19528 3.56576 4.42750 -0.517666 0.020598 -0.015652
|
|
6.19528 1.78289 9.48240 -0.517666 -0.020586 -0.015649
|
|
7.74012 2.67433 1.89353 -0.539817 -0.022290 -0.015231
|
|
7.74012 2.67433 6.94843 -0.539818 0.022343 -0.015208
|
|
7.73931 6.24009 4.42750 -0.517662 0.020591 -0.015651
|
|
7.73931 9.80586 9.48240 -0.517662 -0.020588 -0.015656
|
|
6.19610 5.34865 1.89353 -0.539816 -0.022345 -0.015212
|
|
6.19610 5.34865 6.94843 -0.539816 0.022340 -0.015211
|
|
6.19528 8.91441 4.42750 -0.517667 0.020611 -0.015648
|
|
6.19528 7.13154 9.48240 -0.517666 -0.020589 -0.015651
|
|
7.74012 8.02298 1.89353 -0.539818 -0.022343 -0.015212
|
|
7.74012 8.02298 6.94843 -0.539818 0.022340 -0.015212
|
|
10.82736 0.89144 4.42750 -0.517707 0.020507 -0.015660
|
|
10.82736 4.45721 9.48240 -0.517713 -0.020612 -0.015657
|
|
9.28415 0.00000 1.89353 -0.539807 -0.022296 -0.015190
|
|
9.28415 0.00000 6.94843 -0.539814 0.022343 -0.015214
|
|
9.28333 3.56576 4.42750 -0.517672 0.020596 -0.015651
|
|
9.28333 1.78289 9.48240 -0.517672 -0.020584 -0.015648
|
|
10.82817 2.67433 1.89353 -0.539797 -0.022281 -0.015230
|
|
10.82817 2.67433 6.94843 -0.539798 0.022334 -0.015208
|
|
10.82736 6.24009 4.42750 -0.517713 0.020614 -0.015660
|
|
10.82736 9.80586 9.48240 -0.517713 -0.020611 -0.015665
|
|
9.28415 5.34865 1.89353 -0.539814 -0.022346 -0.015212
|
|
9.28415 5.34865 6.94843 -0.539814 0.022341 -0.015211
|
|
9.28333 8.91441 4.42750 -0.517673 0.020609 -0.015647
|
|
9.28333 7.13154 9.48240 -0.517672 -0.020587 -0.015651
|
|
10.82817 8.02298 1.89353 -0.539798 -0.022334 -0.015211
|
|
10.82817 8.02298 6.94843 -0.539798 0.022331 -0.015211
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.003402 -0.000000 0.005786
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78530614 eV
|
|
|
|
energy without entropy= -963.78530614 energy(sigma->0) = -963.78530614
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.2686: real time 0.2691
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
2.12011 -0.00000 9.13174
|
|
-0.00000 1.18193 -0.00001
|
|
9.13174 -0.00001 0.55830
|
|
FORCES: max atom, RMS 0.540543 0.529483
|
|
FORCE total and by dimension 5.990411 0.539867
|
|
Stress total and by dimension 13.152217 9.131738
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 589.3201: real time 590.2713
|
|
LRDIAG: cpu time 8.5271: real time 8.5390
|
|
LRDIIS: cpu time 42.6990: real time 42.7651
|
|
--------------------------------------------
|
|
LOOP: cpu time 640.5465: real time 641.5757
|
|
|
|
free energy TOTEN = -2662.99819116 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 603.2405: real time 604.1248
|
|
LRDIAG: cpu time 9.1433: real time 9.1479
|
|
LRDIIS: cpu time 28.0267: real time 28.0701
|
|
--------------------------------------------
|
|
LOOP: cpu time 640.4103: real time 641.3426
|
|
|
|
free energy TOTEN = -1862.50676335 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 583.3689: real time 584.4460
|
|
LRDIAG: cpu time 5.4533: real time 5.4595
|
|
LRDIIS: cpu time 27.9993: real time 28.0681
|
|
--------------------------------------------
|
|
LOOP: cpu time 616.8213: real time 617.9734
|
|
|
|
free energy TOTEN = -1866.65132835 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4444: real time 5.4481
|
|
LRDIIS: cpu time 29.6449: real time 29.7058
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.0895: real time 35.1541
|
|
|
|
free energy TOTEN = -1866.82612807 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.8011: real time 5.8078
|
|
LRDIIS: cpu time 30.7461: real time 30.8086
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5472: real time 36.6165
|
|
|
|
free energy TOTEN = -1866.84097422 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.5938: real time 5.5992
|
|
LRDIIS: cpu time 31.9146: real time 31.9864
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.5082: real time 37.5854
|
|
|
|
free energy TOTEN = -1866.85450404 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4901: real time 5.4966
|
|
LRDIIS: cpu time 33.7267: real time 33.7976
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.2169: real time 39.2942
|
|
|
|
free energy TOTEN = -1866.85237381 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.5976: real time 5.6038
|
|
LRDIIS: cpu time 35.7911: real time 35.8704
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.3886: real time 41.4741
|
|
|
|
free energy TOTEN = -1866.84901995 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.8400: real time 5.8456
|
|
LRDIIS: cpu time 36.9184: real time 36.9998
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.7586: real time 42.8456
|
|
|
|
free energy TOTEN = -1866.84276191 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 826.9775: real time 830.1562
|
|
LRDIAG: cpu time 8.9885: real time 9.0188
|
|
LRDIIS: cpu time 52.5536: real time 52.7557
|
|
--------------------------------------------
|
|
LOOP: cpu time 888.5198: real time 891.9309
|
|
|
|
free energy TOTEN = -2802.46312797 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 956.3896: real time 960.1946
|
|
LRDIAG: cpu time 9.0698: real time 9.1099
|
|
LRDIIS: cpu time 35.8039: real time 35.9638
|
|
--------------------------------------------
|
|
LOOP: cpu time 1001.2631: real time 1005.2682
|
|
|
|
free energy TOTEN = -1881.48009217 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 594.6586: real time 596.0930
|
|
LRDIAG: cpu time 5.5205: real time 5.5244
|
|
LRDIIS: cpu time 28.3924: real time 28.4424
|
|
--------------------------------------------
|
|
LOOP: cpu time 628.5715: real time 630.0599
|
|
|
|
free energy TOTEN = -1887.66047666 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.2505: real time 5.2591
|
|
LRDIIS: cpu time 29.5566: real time 29.6101
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.8071: real time 34.8692
|
|
|
|
free energy TOTEN = -1888.00663875 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4687: real time 5.4761
|
|
LRDIIS: cpu time 30.2806: real time 30.3457
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.7493: real time 35.8217
|
|
|
|
free energy TOTEN = -1888.09085974 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4535: real time 5.4600
|
|
LRDIIS: cpu time 32.2104: real time 32.2820
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.6639: real time 37.7419
|
|
|
|
free energy TOTEN = -1888.16848349 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.1975: real time 5.2060
|
|
LRDIIS: cpu time 33.8258: real time 33.8924
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.0233: real time 39.0984
|
|
|
|
free energy TOTEN = -1887.87024459 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.4469: real time 5.4523
|
|
LRDIIS: cpu time 35.5197: real time 35.5983
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.9666: real time 41.0506
|
|
|
|
free energy TOTEN = -1887.51063072 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.5104: real time 5.5170
|
|
LRDIIS: cpu time 37.3311: real time 37.4654
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.8414: real time 42.9824
|
|
|
|
free energy TOTEN = -1887.75602022 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 540.3730: real time 541.2256
|
|
LRDIAG: cpu time 7.8275: real time 7.8337
|
|
LRDIIS: cpu time 44.2951: real time 44.3875
|
|
--------------------------------------------
|
|
LOOP: cpu time 592.4958: real time 593.4470
|
|
|
|
free energy TOTEN = -2791.92621158 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 560.0901: real time 561.1330
|
|
LRDIAG: cpu time 8.1821: real time 8.1918
|
|
LRDIIS: cpu time 27.5864: real time 27.6549
|
|
--------------------------------------------
|
|
LOOP: cpu time 595.8587: real time 596.9797
|
|
|
|
free energy TOTEN = -1856.96553983 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 592.1523: real time 593.1841
|
|
LRDIAG: cpu time 5.7356: real time 5.7422
|
|
LRDIIS: cpu time 28.9360: real time 28.9919
|
|
--------------------------------------------
|
|
LOOP: cpu time 626.8239: real time 627.9182
|
|
|
|
free energy TOTEN = -1860.64151527 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.6169: real time 5.6186
|
|
LRDIIS: cpu time 30.4527: real time 30.5084
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0695: real time 36.1269
|
|
|
|
free energy TOTEN = -1860.73797893 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.7014: real time 5.7044
|
|
LRDIIS: cpu time 31.0073: real time 31.0578
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.7088: real time 36.7623
|
|
|
|
free energy TOTEN = -1860.75459808 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.7360: real time 5.7366
|
|
LRDIIS: cpu time 32.5462: real time 32.5826
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.2821: real time 38.3192
|
|
|
|
free energy TOTEN = -1860.78832850 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.6888: real time 5.6881
|
|
LRDIIS: cpu time 34.1376: real time 34.1822
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.8265: real time 39.8705
|
|
|
|
free energy TOTEN = -1860.78768269 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.9178: real time 5.9178
|
|
LRDIIS: cpu time 34.9936: real time 35.0300
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.9112: real time 40.9476
|
|
|
|
free energy TOTEN = -1860.78946613 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.5510: real time 5.5505
|
|
LRDIIS: cpu time 36.8002: real time 36.8472
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.3511: real time 42.3976
|
|
|
|
free energy TOTEN = -1860.78337526 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0264: real time 5.0329
|
|
HAMIL1: cpu time 12.9548: real time 12.9675
|
|
LRDIAG: cpu time 6.1759: real time 6.1800
|
|
LRDIIS: cpu time 33.3584: real time 33.4154
|
|
LRDIAG: cpu time 8.6984: real time 8.7013
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.2140: real time 66.2973
|
|
|
|
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 = -22.51238843
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.51238843 eV
|
|
|
|
energy without entropy = -22.51238843
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0242: real time 5.0297
|
|
HAMIL1: cpu time 12.8824: real time 12.8965
|
|
LRDIAG: cpu time 6.1701: real time 6.1757
|
|
LRDIIS: cpu time 28.3950: real time 28.4193
|
|
LRDIAG: cpu time 8.3778: real time 8.3791
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.8496: real time 60.9003
|
|
|
|
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 = -23.11241249
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11241249 eV
|
|
|
|
energy without entropy = -23.11241249
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1518: real time 5.1566
|
|
HAMIL1: cpu time 13.1100: real time 13.1197
|
|
LRDIAG: cpu time 5.9604: real time 5.9637
|
|
LRDIIS: cpu time 29.1597: real time 29.1907
|
|
LRDIAG: cpu time 5.5859: real time 5.5860
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.9682: real time 59.0171
|
|
|
|
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 = -23.12172379
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.12172379 eV
|
|
|
|
energy without entropy = -23.12172379
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5822: real time 4.5874
|
|
HAMIL1: cpu time 12.6967: real time 12.7050
|
|
LRDIAG: cpu time 5.9236: real time 5.9259
|
|
LRDIIS: cpu time 29.3301: real time 29.3596
|
|
LRDIAG: cpu time 5.7785: real time 5.7818
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.3114: real time 58.3600
|
|
|
|
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 = -23.12214606
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.12214606 eV
|
|
|
|
energy without entropy = -23.12214606
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1536: real time 5.1596
|
|
HAMIL1: cpu time 12.5627: real time 12.5756
|
|
LRDIAG: cpu time 6.0926: real time 6.0963
|
|
LRDIIS: cpu time 30.3645: real time 30.4084
|
|
LRDIAG: cpu time 5.7523: real time 5.7531
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.9259: real time 59.9933
|
|
|
|
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 = -23.12217668
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.12217668 eV
|
|
|
|
energy without entropy = -23.12217668
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1243: real time 5.1305
|
|
HAMIL1: cpu time 12.9164: real time 12.9239
|
|
LRDIAG: cpu time 6.0921: real time 6.0969
|
|
LRDIIS: cpu time 31.2255: real time 31.2753
|
|
LRDIAG: cpu time 5.7425: real time 5.7444
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.1012: real time 61.1714
|
|
|
|
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 = -23.12217884
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.12217884 eV
|
|
|
|
energy without entropy = -23.12217884
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0973: real time 5.1028
|
|
HAMIL1: cpu time 12.9422: real time 12.9531
|
|
LRDIAG: cpu time 6.1629: real time 6.1667
|
|
LRDIIS: cpu time 31.9786: real time 32.0297
|
|
LRDIAG: cpu time 5.6346: real time 5.6372
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.8161: real time 61.8898
|
|
|
|
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 = -23.12217946
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.12217946 eV
|
|
|
|
energy without entropy = -23.12217946
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0559: real time 5.0630
|
|
HAMIL1: cpu time 12.9569: real time 12.9667
|
|
LRDIAG: cpu time 6.1462: real time 6.1514
|
|
LRDIIS: cpu time 32.1211: real time 32.1738
|
|
LRDIAG: cpu time 5.7382: real time 5.7406
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.0187: real time 62.0959
|
|
|
|
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 = -23.12218164
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.12218164 eV
|
|
|
|
energy without entropy = -23.12218164
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.241 0.001 -0.171
|
|
dielectric tensor component 1 : 7.264 0.000 -0.023
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1350: real time 5.1406
|
|
HAMIL1: cpu time 12.9404: real time 12.9520
|
|
LRDIAG: cpu time 6.1688: real time 6.1749
|
|
LRDIIS: cpu time 32.4513: real time 32.5102
|
|
LRDIAG: cpu time 8.2618: real time 8.2723
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.9575: real time 65.0503
|
|
|
|
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 = -22.47753250
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47753250 eV
|
|
|
|
energy without entropy = -22.47753250
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8656: real time 3.8724
|
|
HAMIL1: cpu time 11.8958: real time 11.9105
|
|
LRDIAG: cpu time 5.6752: real time 5.6804
|
|
LRDIIS: cpu time 27.8099: real time 27.8539
|
|
LRDIAG: cpu time 7.8226: real time 7.8279
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.0692: real time 57.1452
|
|
|
|
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 = -23.06732752
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06732752 eV
|
|
|
|
energy without entropy = -23.06732752
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2030: real time 4.2074
|
|
HAMIL1: cpu time 12.2512: real time 12.2645
|
|
LRDIAG: cpu time 5.7607: real time 5.7654
|
|
LRDIIS: cpu time 28.4366: real time 28.4892
|
|
LRDIAG: cpu time 5.5396: real time 5.5430
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.1914: real time 56.2698
|
|
|
|
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 = -23.07653907
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07653907 eV
|
|
|
|
energy without entropy = -23.07653907
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5354: real time 4.5410
|
|
HAMIL1: cpu time 12.4929: real time 12.5091
|
|
LRDIAG: cpu time 5.9939: real time 5.9990
|
|
LRDIIS: cpu time 29.7670: real time 29.8297
|
|
LRDIAG: cpu time 5.7596: real time 5.7637
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.5490: real time 58.6427
|
|
|
|
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 = -23.07695471
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07695471 eV
|
|
|
|
energy without entropy = -23.07695471
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0141: real time 5.0244
|
|
HAMIL1: cpu time 12.9407: real time 12.9675
|
|
LRDIAG: cpu time 6.1356: real time 6.1427
|
|
LRDIIS: cpu time 30.4062: real time 30.4741
|
|
LRDIAG: cpu time 5.7759: real time 5.7795
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.2728: real time 60.3885
|
|
|
|
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 = -23.07698677
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07698677 eV
|
|
|
|
energy without entropy = -23.07698677
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9861: real time 4.9929
|
|
HAMIL1: cpu time 12.7302: real time 12.7534
|
|
LRDIAG: cpu time 5.9623: real time 5.9708
|
|
LRDIIS: cpu time 31.3559: real time 31.4288
|
|
LRDIAG: cpu time 6.2805: real time 6.2842
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.3155: real time 61.4306
|
|
|
|
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 = -23.07698882
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07698882 eV
|
|
|
|
energy without entropy = -23.07698882
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1814: real time 5.1867
|
|
HAMIL1: cpu time 12.5094: real time 12.5259
|
|
LRDIAG: cpu time 6.0465: real time 6.0525
|
|
LRDIIS: cpu time 32.2821: real time 32.3573
|
|
LRDIAG: cpu time 5.7617: real time 5.7724
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.7815: real time 61.8952
|
|
|
|
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 = -23.07699022
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07699022 eV
|
|
|
|
energy without entropy = -23.07699022
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0883: real time 5.0958
|
|
HAMIL1: cpu time 12.9216: real time 12.9389
|
|
LRDIAG: cpu time 6.1557: real time 6.1604
|
|
LRDIIS: cpu time 32.7719: real time 32.8458
|
|
LRDIAG: cpu time 5.7521: real time 5.7585
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.6898: real time 62.7997
|
|
|
|
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 = -23.07699372
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07699372 eV
|
|
|
|
energy without entropy = -23.07699372
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.001 46.151 -0.000
|
|
dielectric tensor component 2 : 0.000 7.252 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0470: real time 5.0524
|
|
HAMIL1: cpu time 12.9284: real time 12.9441
|
|
LRDIAG: cpu time 6.1236: real time 6.1338
|
|
LRDIIS: cpu time 32.5830: real time 32.6537
|
|
LRDIAG: cpu time 8.7582: real time 8.7664
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.4405: real time 65.5506
|
|
|
|
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 = -23.41625443
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41625443 eV
|
|
|
|
energy without entropy = -23.41625443
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0524: real time 5.0599
|
|
HAMIL1: cpu time 12.9208: real time 12.9421
|
|
LRDIAG: cpu time 6.1250: real time 6.1383
|
|
LRDIIS: cpu time 28.7343: real time 28.7987
|
|
LRDIAG: cpu time 8.5986: real time 8.6090
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.4315: real time 61.5482
|
|
|
|
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 = -24.14420087
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14420087 eV
|
|
|
|
energy without entropy = -24.14420087
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0948: real time 5.1029
|
|
HAMIL1: cpu time 12.9395: real time 12.9595
|
|
LRDIAG: cpu time 6.1220: real time 6.1317
|
|
LRDIIS: cpu time 29.4876: real time 29.5741
|
|
LRDIAG: cpu time 5.7078: real time 5.7180
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.3517: real time 59.4864
|
|
|
|
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 = -24.15531294
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15531294 eV
|
|
|
|
energy without entropy = -24.15531294
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5902: real time 4.5954
|
|
HAMIL1: cpu time 12.9694: real time 12.9838
|
|
LRDIAG: cpu time 6.1301: real time 6.1377
|
|
LRDIIS: cpu time 29.9915: real time 30.0626
|
|
LRDIAG: cpu time 5.7331: real time 5.7365
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.4145: real time 59.5162
|
|
|
|
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 = -24.15575123
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15575123 eV
|
|
|
|
energy without entropy = -24.15575123
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3157: real time 4.3206
|
|
HAMIL1: cpu time 12.9467: real time 12.9676
|
|
LRDIAG: cpu time 6.1278: real time 6.1354
|
|
LRDIIS: cpu time 30.4541: real time 30.5214
|
|
LRDIAG: cpu time 5.7490: real time 5.7524
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.5935: real time 59.6976
|
|
|
|
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 = -24.15578469
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15578469 eV
|
|
|
|
energy without entropy = -24.15578469
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2927: real time 4.2976
|
|
HAMIL1: cpu time 13.2217: real time 13.2381
|
|
LRDIAG: cpu time 5.8708: real time 5.8780
|
|
LRDIIS: cpu time 30.6189: real time 30.6777
|
|
LRDIAG: cpu time 5.5244: real time 5.5278
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.5289: real time 59.6195
|
|
|
|
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 = -24.15578622
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15578622 eV
|
|
|
|
energy without entropy = -24.15578622
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0587: real time 4.0630
|
|
HAMIL1: cpu time 12.0601: real time 12.0786
|
|
LRDIAG: cpu time 6.0307: real time 6.0368
|
|
LRDIIS: cpu time 31.4506: real time 31.5030
|
|
LRDIAG: cpu time 5.5153: real time 5.5187
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.1155: real time 59.2003
|
|
|
|
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 = -24.15578748
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15578748 eV
|
|
|
|
energy without entropy = -24.15578748
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8864: real time 3.8909
|
|
HAMIL1: cpu time 12.4999: real time 12.5145
|
|
LRDIAG: cpu time 5.7114: real time 5.7165
|
|
LRDIIS: cpu time 31.7827: real time 31.8330
|
|
LRDIAG: cpu time 5.4159: real time 5.4192
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.2964: real time 59.3742
|
|
|
|
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 = -24.15579044
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15579044 eV
|
|
|
|
energy without entropy = -24.15579044
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.171 -0.000 48.307
|
|
dielectric tensor component 3 : -0.023 -0.000 7.544
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.263771 0.000126 -0.023198
|
|
0.000133 7.251529 -0.000058
|
|
-0.023211 -0.000034 7.543563
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5917: real time 4.5966
|
|
HAMIL1: cpu time 12.4481: real time 12.4625
|
|
LRDIAG: cpu time 5.8958: real time 5.9021
|
|
LRDIIS: cpu time 31.6413: real time 31.6978
|
|
LRDIAG: cpu time 8.7155: real time 8.7242
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.2927: real time 63.3834
|
|
|
|
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 = -22.51238843
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.51238843 eV
|
|
|
|
energy without entropy = -22.51238843
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5363: real time 4.5424
|
|
HAMIL1: cpu time 12.4537: real time 12.4755
|
|
LRDIAG: cpu time 5.8879: real time 5.8937
|
|
LRDIIS: cpu time 28.0009: real time 28.0533
|
|
LRDIAG: cpu time 8.3137: real time 8.3213
|
|
MIXING: cpu time 0.0705: real time 0.0706
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.1215: real time 64.2190
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69713E+00 rms(broyden)= 0.69702E+00
|
|
rms(prec ) = 0.82200E+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 = -23.11241249
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11241249 eV
|
|
|
|
energy without entropy = -23.11241249
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5246: real time 4.5299
|
|
HAMIL1: cpu time 12.5158: real time 12.5309
|
|
LRDIAG: cpu time 6.4452: real time 6.4484
|
|
LRDIIS: cpu time 28.4890: real time 28.5369
|
|
LRDIAG: cpu time 5.4805: real time 5.4823
|
|
MIXING: cpu time 0.0591: real time 0.0591
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.4084: real time 62.4984
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41139E+00 rms(broyden)= 0.41138E+00
|
|
rms(prec ) = 0.47865E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3491
|
|
2.3491
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.44070285
|
|
-V(xc)+E(xc) XCENC = 0.25321986
|
|
PAW double counting = 1.98708009 -1.98494305
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.27190945
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45725540 eV
|
|
|
|
energy without entropy = -22.45725540
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5433: real time 4.5490
|
|
HAMIL1: cpu time 12.4569: real time 12.4717
|
|
LRDIAG: cpu time 5.8417: real time 5.8456
|
|
LRDIIS: cpu time 28.8245: real time 28.8810
|
|
LRDIAG: cpu time 5.5036: real time 5.5089
|
|
MIXING: cpu time 0.0447: real time 0.0448
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.0845: real time 62.1767
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65256E-01 rms(broyden)= 0.65253E-01
|
|
rms(prec ) = 0.74045E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1664
|
|
1.9385 2.3943
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32474876
|
|
-V(xc)+E(xc) XCENC = 1.41279178
|
|
PAW double counting = 10.68059767 -10.66740545
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.46643121
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36519597 eV
|
|
|
|
energy without entropy = -22.36519597
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9687: real time 3.9747
|
|
HAMIL1: cpu time 12.5513: real time 12.5725
|
|
LRDIAG: cpu time 5.8063: real time 5.8131
|
|
LRDIIS: cpu time 28.9604: real time 29.0323
|
|
LRDIAG: cpu time 5.5008: real time 5.5075
|
|
MIXING: cpu time 0.0654: real time 0.0654
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.7219: real time 61.8416
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10144E-01 rms(broyden)= 0.10143E-01
|
|
rms(prec ) = 0.11228E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0012
|
|
1.4287 2.4593 2.1155
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41150295
|
|
-V(xc)+E(xc) XCENC = 1.54705109
|
|
PAW double counting = 10.82447924 -10.80910846
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55185325
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40093434 eV
|
|
|
|
energy without entropy = -22.40093434
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1678: real time 4.1772
|
|
HAMIL1: cpu time 12.4731: real time 12.4875
|
|
LRDIAG: cpu time 6.1802: real time 6.1857
|
|
LRDIIS: cpu time 29.6485: real time 29.7018
|
|
LRDIAG: cpu time 5.5243: real time 5.5284
|
|
MIXING: cpu time 0.0678: real time 0.0680
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.8374: real time 62.9288
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36182E-02 rms(broyden)= 0.36178E-02
|
|
rms(prec ) = 0.39002E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8988
|
|
1.0541 1.6457 2.4477 2.4477
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42355826
|
|
-V(xc)+E(xc) XCENC = 1.56480633
|
|
PAW double counting = 10.61516988 -10.59975185
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56410645
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40744035 eV
|
|
|
|
energy without entropy = -22.40744035
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1728: real time 4.1791
|
|
HAMIL1: cpu time 12.4347: real time 12.4565
|
|
LRDIAG: cpu time 5.8638: real time 5.8713
|
|
LRDIIS: cpu time 30.1383: real time 30.2006
|
|
LRDIAG: cpu time 5.6457: real time 5.6517
|
|
MIXING: cpu time 0.0861: real time 0.0864
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.4217: real time 63.5352
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13406E-02 rms(broyden)= 0.13406E-02
|
|
rms(prec ) = 0.15218E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8991
|
|
2.7996 2.4239 1.9657 0.9644 1.3420
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42593730
|
|
-V(xc)+E(xc) XCENC = 1.56885943
|
|
PAW double counting = 10.49112235 -10.47576070
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56783648
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40955271 eV
|
|
|
|
energy without entropy = -22.40955271
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0445: real time 5.0562
|
|
HAMIL1: cpu time 12.8658: real time 12.8953
|
|
LRDIAG: cpu time 6.0484: real time 6.0569
|
|
LRDIIS: cpu time 30.8580: real time 30.9392
|
|
LRDIAG: cpu time 5.7506: real time 5.7579
|
|
MIXING: cpu time 0.0571: real time 0.0573
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.7145: real time 65.8604
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14166E-03 rms(broyden)= 0.14159E-03
|
|
rms(prec ) = 0.16061E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7600
|
|
2.8615 2.4427 1.9584 1.3717 0.9628 0.9628
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43012409
|
|
-V(xc)+E(xc) XCENC = 1.57217486
|
|
PAW double counting = 10.44148304 -10.42614941
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56809976
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41071536 eV
|
|
|
|
energy without entropy = -22.41071536
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0188: real time 5.0282
|
|
HAMIL1: cpu time 12.9251: real time 12.9447
|
|
LRDIAG: cpu time 6.1484: real time 6.1563
|
|
LRDIIS: cpu time 32.0980: real time 32.1610
|
|
LRDIAG: cpu time 5.7934: real time 5.7969
|
|
MIXING: cpu time 0.0651: real time 0.0652
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.9690: real time 67.0780
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.82977E-04 rms(broyden)= 0.82968E-04
|
|
rms(prec ) = 0.88676E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8194
|
|
2.8330 2.3097 2.3097 1.8463 0.9581 1.0986 1.3803
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42991724
|
|
-V(xc)+E(xc) XCENC = 1.57217557
|
|
PAW double counting = 10.43802410 -10.42268999
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56837032
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41077789 eV
|
|
|
|
energy without entropy = -22.41077789
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5740: real time 4.5807
|
|
HAMIL1: cpu time 12.7437: real time 12.7576
|
|
LRDIAG: cpu time 5.7134: real time 5.7190
|
|
LRDIIS: cpu time 32.8238: real time 32.8919
|
|
LRDIAG: cpu time 5.5002: real time 5.5043
|
|
MIXING: cpu time 0.0566: real time 0.0567
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.3206: real time 66.4250
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.24954E-04 rms(broyden)= 0.24953E-04
|
|
rms(prec ) = 0.29691E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7801
|
|
2.9122 2.5438 2.3492 1.9954 1.2336 1.0436 1.0436 1.1194
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42999380
|
|
-V(xc)+E(xc) XCENC = 1.57221747
|
|
PAW double counting = 10.44041932 -10.42508130
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56834955
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41078786 eV
|
|
|
|
energy without entropy = -22.41078786
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.5640: real time 5.5726
|
|
HAMIL1: cpu time 13.4158: real time 13.4351
|
|
LRDIAG: cpu time 6.1637: real time 6.1706
|
|
LRDIIS: cpu time 34.2084: real time 34.2656
|
|
LRDIAG: cpu time 5.4921: real time 5.4956
|
|
MIXING: cpu time 0.0786: real time 0.0787
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.9019: real time 70.0013
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.92828E-05 rms(broyden)= 0.92803E-05
|
|
rms(prec ) = 0.10891E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7510
|
|
2.8945 2.6251 2.4229 1.9552 1.5520 1.2127 1.2127 0.9422 0.9422
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42991212
|
|
-V(xc)+E(xc) XCENC = 1.57219970
|
|
PAW double counting = 10.44006877 -10.42473048
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56842335
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41079749 eV
|
|
|
|
energy without entropy = -22.41079749
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0751: real time 5.0820
|
|
HAMIL1: cpu time 12.8965: real time 12.9172
|
|
LRDIAG: cpu time 5.8880: real time 5.8953
|
|
LRDIIS: cpu time 35.9962: real time 36.0832
|
|
LRDIAG: cpu time 5.7768: real time 5.7840
|
|
MIXING: cpu time 0.0678: real time 0.0680
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.7949: real time 70.9304
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28109E-05 rms(broyden)= 0.28103E-05
|
|
rms(prec ) = 0.31019E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7241
|
|
2.9128 2.6863 2.4361 2.0958 1.9178 1.3304 1.1062 0.9267 0.9267 0.9027
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42992990
|
|
-V(xc)+E(xc) XCENC = 1.57220410
|
|
PAW double counting = 10.44032720 -10.42498898
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56840959
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41079718 eV
|
|
|
|
energy without entropy = -22.41079718
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0551: real time 5.0656
|
|
HAMIL1: cpu time 12.9346: real time 12.9528
|
|
LRDIAG: cpu time 6.1157: real time 6.1231
|
|
LRDIIS: cpu time 37.2999: real time 37.3714
|
|
LRDIAG: cpu time 5.7518: real time 5.7553
|
|
MIXING: cpu time 0.0825: real time 0.0825
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.2977: real time 72.4126
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11260E-05 rms(broyden)= 0.11256E-05
|
|
rms(prec ) = 0.13147E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6651
|
|
2.9328 2.7119 2.4324 2.1515 1.9405 1.2913 1.1737 0.9879 0.9879 0.9286
|
|
0.7773
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42993012
|
|
-V(xc)+E(xc) XCENC = 1.57220512
|
|
PAW double counting = 10.44043642 -10.42509818
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56841074
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41079750 eV
|
|
|
|
energy without entropy = -22.41079750
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0210: real time 5.0294
|
|
HAMIL1: cpu time 12.8486: real time 12.8747
|
|
LRDIAG: cpu time 6.1316: real time 6.1426
|
|
LRDIIS: cpu time 38.0396: real time 38.1261
|
|
LRDIAG: cpu time 5.7522: real time 5.7509
|
|
MIXING: cpu time 0.0821: real time 0.0823
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.9125: real time 73.0446
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.48948E-06 rms(broyden)= 0.48920E-06
|
|
rms(prec ) = 0.51931E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6162
|
|
2.9405 2.7264 2.4308 2.1626 1.9516 1.3028 1.3028 1.0661 1.0661 0.9183
|
|
0.9183 0.6083
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42993100
|
|
-V(xc)+E(xc) XCENC = 1.57220534
|
|
PAW double counting = 10.44043908 -10.42510087
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56841019
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41079762 eV
|
|
|
|
energy without entropy = -22.41079762
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.420 0.001 -0.176
|
|
dielectric tensor component 1 : 7.017 0.000 -0.024
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0333: real time 0.0334
|
|
FORNL : cpu time 15.6738: real time 15.6611
|
|
STRESS: cpu time 25.6264: real time 25.6438
|
|
FORCOR: cpu time 0.0721: real time 0.0721
|
|
OFIELD: cpu time 0.0157: real time 0.0157
|
|
FORLOC: cpu time 0.0314: real time 0.0314
|
|
FORNL : cpu time 15.6509: real time 15.6369
|
|
STRESS: cpu time 25.4865: real time 25.4979
|
|
FORCOR: cpu time 0.0730: real time 0.0729
|
|
OFIELD: cpu time 0.0182: real time 0.0182
|
|
FORNLD: cpu time 912.3673: real time 913.5539
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.41645 -0.00003 48.68518 ( -0.09247 0.00000 1.91091)
|
|
-0.00010 2.22429 0.00085 ( 0.00000 -0.04032 -0.00000)
|
|
48.68520 0.00074 1.73521 ( 1.91091 -0.00000 -0.07750)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00499 -0.00000 0.58391
|
|
-0.00000 0.02668 0.00001
|
|
0.58391 0.00001 0.02081
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53551 0.89144 2.52649 2.67471 0.00459 0.00258 ( 0.21286 4.00000)
|
|
1.53551 4.45721 7.58139 2.67472 -0.00467 0.00269 ( 0.21286 4.00000)
|
|
12.34396 0.00000 10.10826 2.68225 0.00005 -0.00252 ( 0.21280 4.00000)
|
|
12.34396 0.00000 5.05336 2.68218 -0.00016 -0.00247 ( 0.21280 4.00000)
|
|
12.34369 3.56576 2.52649 2.67478 0.00451 0.00266 ( 0.21286 4.00000)
|
|
12.34369 1.78289 7.58139 2.67481 -0.00447 0.00255 ( 0.21286 4.00000)
|
|
1.53579 2.67433 10.10826 2.68224 0.00010 -0.00246 ( 0.21280 4.00000)
|
|
1.53579 2.67433 5.05336 2.68221 -0.00009 -0.00237 ( 0.21280 4.00000)
|
|
1.53551 6.24009 2.52649 2.67472 0.00445 0.00260 ( 0.21286 4.00000)
|
|
1.53551 9.80586 7.58139 2.67473 -0.00453 0.00253 ( 0.21286 4.00000)
|
|
12.34396 5.34865 10.10826 2.68228 0.00000 -0.00246 ( 0.21280 4.00000)
|
|
12.34396 5.34865 5.05336 2.68224 -0.00021 -0.00238 ( 0.21280 4.00000)
|
|
12.34369 8.91441 2.52649 2.67467 0.00455 0.00259 ( 0.21286 4.00000)
|
|
12.34369 7.13154 7.58139 2.67473 -0.00459 0.00262 ( 0.21286 4.00000)
|
|
1.53579 8.02298 10.10826 2.68220 0.00001 -0.00254 ( 0.21280 4.00000)
|
|
1.53579 8.02298 5.05336 2.68225 -0.00003 -0.00253 ( 0.21280 4.00000)
|
|
4.62356 0.89144 2.52649 2.67473 0.00460 0.00251 ( 0.21286 4.00000)
|
|
4.62356 4.45721 7.58139 2.67479 -0.00462 0.00259 ( 0.21286 4.00000)
|
|
3.07981 0.00000 10.10826 2.68234 0.00012 -0.00241 ( 0.21280 4.00000)
|
|
3.07981 0.00000 5.05336 2.68221 -0.00012 -0.00247 ( 0.21280 4.00000)
|
|
3.07954 3.56576 2.52649 2.67476 0.00446 0.00265 ( 0.21286 4.00000)
|
|
3.07954 1.78289 7.58139 2.67467 -0.00449 0.00258 ( 0.21286 4.00000)
|
|
4.62384 2.67433 10.10826 2.68225 0.00004 -0.00253 ( 0.21280 4.00000)
|
|
4.62384 2.67433 5.05336 2.68217 -0.00004 -0.00247 ( 0.21280 4.00000)
|
|
4.62356 6.24009 2.52649 2.67482 0.00453 0.00263 ( 0.21286 4.00000)
|
|
4.62356 9.80586 7.58139 2.67474 -0.00449 0.00257 ( 0.21286 4.00000)
|
|
3.07981 5.34865 10.10826 2.68222 -0.00001 -0.00254 ( 0.21280 4.00000)
|
|
3.07981 5.34865 5.05336 2.68223 -0.00012 -0.00244 ( 0.21280 4.00000)
|
|
3.07954 8.91441 2.52649 2.67475 0.00456 0.00269 ( 0.21286 4.00000)
|
|
3.07954 7.13154 7.58139 2.67470 -0.00460 0.00260 ( 0.21286 4.00000)
|
|
4.62384 8.02298 10.10826 2.68227 0.00011 -0.00252 ( 0.21280 4.00000)
|
|
4.62384 8.02298 5.05336 2.68218 -0.00006 -0.00247 ( 0.21280 4.00000)
|
|
7.71161 0.89144 2.52649 2.67473 0.00454 0.00263 ( 0.21286 4.00000)
|
|
7.71161 4.45721 7.58139 2.67472 -0.00448 0.00264 ( 0.21286 4.00000)
|
|
6.16786 0.00000 10.10826 2.68233 -0.00007 -0.00244 ( 0.21280 4.00000)
|
|
6.16786 0.00000 5.05336 2.68227 -0.00022 -0.00245 ( 0.21280 4.00000)
|
|
6.16759 3.56576 2.52649 2.67471 0.00454 0.00255 ( 0.21286 4.00000)
|
|
6.16759 1.78289 7.58139 2.67460 -0.00460 0.00268 ( 0.21286 4.00000)
|
|
7.71189 2.67433 10.10826 2.68219 -0.00000 -0.00260 ( 0.21280 4.00000)
|
|
7.71189 2.67433 5.05336 2.68225 -0.00017 -0.00252 ( 0.21280 4.00000)
|
|
7.71161 6.24009 2.52649 2.67473 0.00450 0.00261 ( 0.21286 4.00000)
|
|
7.71161 9.80586 7.58139 2.67470 -0.00456 0.00261 ( 0.21286 4.00000)
|
|
6.16786 5.34865 10.10826 2.68220 0.00002 -0.00249 ( 0.21280 4.00000)
|
|
6.16786 5.34865 5.05336 2.68221 -0.00009 -0.00251 ( 0.21280 4.00000)
|
|
6.16759 8.91441 2.52649 2.67482 0.00462 0.00268 ( 0.21286 4.00000)
|
|
6.16759 7.13154 7.58139 2.67472 -0.00456 0.00254 ( 0.21286 4.00000)
|
|
7.71189 8.02298 10.10826 2.68231 0.00008 -0.00247 ( 0.21280 4.00000)
|
|
7.71189 8.02298 5.05336 2.68224 -0.00013 -0.00241 ( 0.21280 4.00000)
|
|
10.79966 0.89144 2.52649 2.67474 0.00459 0.00268 ( 0.21286 4.00000)
|
|
10.79966 4.45721 7.58139 2.67474 -0.00460 0.00270 ( 0.21286 4.00000)
|
|
9.25591 0.00000 10.10826 2.68226 -0.00001 -0.00246 ( 0.21280 4.00000)
|
|
9.25591 0.00000 5.05336 2.68226 -0.00005 -0.00248 ( 0.21280 4.00000)
|
|
9.25564 3.56576 2.52649 2.67481 0.00454 0.00262 ( 0.21286 4.00000)
|
|
9.25564 1.78289 7.58139 2.67479 -0.00461 0.00258 ( 0.21286 4.00000)
|
|
10.79994 2.67433 10.10826 2.68222 0.00014 -0.00253 ( 0.21280 4.00000)
|
|
10.79994 2.67433 5.05336 2.68223 -0.00020 -0.00251 ( 0.21280 4.00000)
|
|
10.79966 6.24009 2.52649 2.67472 0.00449 0.00258 ( 0.21286 4.00000)
|
|
10.79966 9.80586 7.58139 2.67475 -0.00457 0.00260 ( 0.21286 4.00000)
|
|
9.25591 5.34865 10.10826 2.68221 0.00002 -0.00236 ( 0.21280 4.00000)
|
|
9.25591 5.34865 5.05336 2.68224 -0.00005 -0.00252 ( 0.21280 4.00000)
|
|
9.25564 8.91441 2.52649 2.67481 0.00457 0.00265 ( 0.21286 4.00000)
|
|
9.25564 7.13154 7.58139 2.67474 -0.00455 0.00258 ( 0.21286 4.00000)
|
|
10.79994 8.02298 10.10826 2.68229 0.00005 -0.00248 ( 0.21280 4.00000)
|
|
10.79994 8.02298 5.05336 2.68233 -0.00003 -0.00247 ( 0.21280 4.00000)
|
|
1.56321 0.89144 4.42750 -2.69915 -0.00097 0.00176 ( -0.08975 4.00000)
|
|
1.56321 4.45721 9.48240 -2.69922 0.00083 0.00170 ( -0.08975 4.00000)
|
|
0.02000 0.00000 1.89353 -2.65435 -0.00032 -0.00173 ( -0.08959 4.00000)
|
|
0.02000 0.00000 6.94843 -2.65436 0.00037 -0.00156 ( -0.08959 4.00000)
|
|
0.01918 3.56576 4.42750 -2.69904 -0.00118 0.00171 ( -0.08975 4.00000)
|
|
0.01918 1.78289 9.48240 -2.69922 0.00114 0.00154 ( -0.08975 4.00000)
|
|
1.56402 2.67433 1.89353 -2.65429 -0.00047 -0.00150 ( -0.08959 4.00000)
|
|
1.56402 2.67433 6.94843 -2.65441 0.00042 -0.00165 ( -0.08959 4.00000)
|
|
1.56321 6.24009 4.42750 -2.69904 -0.00108 0.00176 ( -0.08975 4.00000)
|
|
1.56321 9.80586 9.48240 -2.69942 0.00086 0.00162 ( -0.08975 4.00000)
|
|
0.02000 5.34865 1.89353 -2.65439 -0.00052 -0.00161 ( -0.08959 4.00000)
|
|
0.02000 5.34865 6.94843 -2.65444 0.00028 -0.00152 ( -0.08959 4.00000)
|
|
0.01918 8.91441 4.42750 -2.69913 -0.00103 0.00158 ( -0.08975 4.00000)
|
|
0.01918 7.13154 9.48240 -2.69925 0.00071 0.00170 ( -0.08975 4.00000)
|
|
1.56402 8.02298 1.89353 -2.65455 -0.00051 -0.00156 ( -0.08959 4.00000)
|
|
1.56402 8.02298 6.94843 -2.65431 0.00026 -0.00172 ( -0.08959 4.00000)
|
|
4.65126 0.89144 4.42750 -2.69914 -0.00108 0.00168 ( -0.08975 4.00000)
|
|
4.65126 4.45721 9.48240 -2.69920 0.00070 0.00175 ( -0.08975 4.00000)
|
|
3.10805 0.00000 1.89353 -2.65435 -0.00046 -0.00157 ( -0.08959 4.00000)
|
|
3.10805 0.00000 6.94843 -2.65438 0.00037 -0.00177 ( -0.08959 4.00000)
|
|
3.10723 3.56576 4.42750 -2.69907 -0.00104 0.00178 ( -0.08975 4.00000)
|
|
3.10723 1.78289 9.48240 -2.69928 0.00079 0.00159 ( -0.08975 4.00000)
|
|
4.65207 2.67433 1.89353 -2.65429 -0.00043 -0.00159 ( -0.08959 4.00000)
|
|
4.65207 2.67433 6.94843 -2.65435 0.00031 -0.00170 ( -0.08959 4.00000)
|
|
4.65126 6.24009 4.42750 -2.69906 -0.00116 0.00180 ( -0.08975 4.00000)
|
|
4.65126 9.80586 9.48240 -2.69937 0.00097 0.00164 ( -0.08975 4.00000)
|
|
3.10805 5.34865 1.89353 -2.65437 -0.00041 -0.00160 ( -0.08959 4.00000)
|
|
3.10805 5.34865 6.94843 -2.65433 0.00030 -0.00162 ( -0.08959 4.00000)
|
|
3.10723 8.91441 4.42750 -2.69923 -0.00111 0.00166 ( -0.08975 4.00000)
|
|
3.10723 7.13154 9.48240 -2.69927 0.00089 0.00168 ( -0.08975 4.00000)
|
|
4.65207 8.02298 1.89353 -2.65443 -0.00042 -0.00162 ( -0.08959 4.00000)
|
|
4.65207 8.02298 6.94843 -2.65441 0.00038 -0.00171 ( -0.08959 4.00000)
|
|
7.73931 0.89144 4.42750 -2.69894 -0.00104 0.00178 ( -0.08975 4.00000)
|
|
7.73931 4.45721 9.48240 -2.69922 0.00100 0.00180 ( -0.08975 4.00000)
|
|
6.19610 0.00000 1.89353 -2.65437 -0.00062 -0.00154 ( -0.08959 4.00000)
|
|
6.19610 0.00000 6.94843 -2.65443 0.00016 -0.00163 ( -0.08959 4.00000)
|
|
6.19528 3.56576 4.42750 -2.69903 -0.00101 0.00158 ( -0.08975 4.00000)
|
|
6.19528 1.78289 9.48240 -2.69918 0.00088 0.00160 ( -0.08975 4.00000)
|
|
7.74012 2.67433 1.89353 -2.65445 -0.00049 -0.00151 ( -0.08959 4.00000)
|
|
7.74012 2.67433 6.94843 -2.65433 0.00036 -0.00167 ( -0.08959 4.00000)
|
|
7.73931 6.24009 4.42750 -2.69917 -0.00110 0.00181 ( -0.08975 4.00000)
|
|
7.73931 9.80586 9.48240 -2.69923 0.00084 0.00160 ( -0.08975 4.00000)
|
|
6.19610 5.34865 1.89353 -2.65446 -0.00041 -0.00160 ( -0.08959 4.00000)
|
|
6.19610 5.34865 6.94843 -2.65446 0.00020 -0.00153 ( -0.08959 4.00000)
|
|
6.19528 8.91441 4.42750 -2.69920 -0.00108 0.00169 ( -0.08975 4.00000)
|
|
6.19528 7.13154 9.48240 -2.69937 0.00094 0.00168 ( -0.08975 4.00000)
|
|
7.74012 8.02298 1.89353 -2.65446 -0.00033 -0.00165 ( -0.08959 4.00000)
|
|
7.74012 8.02298 6.94843 -2.65449 0.00035 -0.00164 ( -0.08959 4.00000)
|
|
10.82736 0.89144 4.42750 -2.69908 -0.00107 0.00171 ( -0.08975 4.00000)
|
|
10.82736 4.45721 9.48240 -2.69923 0.00081 0.00173 ( -0.08975 4.00000)
|
|
9.28415 0.00000 1.89353 -2.65439 -0.00046 -0.00160 ( -0.08959 4.00000)
|
|
9.28415 0.00000 6.94843 -2.65442 0.00016 -0.00164 ( -0.08959 4.00000)
|
|
9.28333 3.56576 4.42750 -2.69910 -0.00125 0.00156 ( -0.08975 4.00000)
|
|
9.28333 1.78289 9.48240 -2.69933 0.00083 0.00169 ( -0.08975 4.00000)
|
|
10.82817 2.67433 1.89353 -2.65442 -0.00040 -0.00156 ( -0.08959 4.00000)
|
|
10.82817 2.67433 6.94843 -2.65447 0.00020 -0.00171 ( -0.08959 4.00000)
|
|
10.82736 6.24009 4.42750 -2.69924 -0.00104 0.00174 ( -0.08975 4.00000)
|
|
10.82736 9.80586 9.48240 -2.69927 0.00087 0.00162 ( -0.08975 4.00000)
|
|
9.28415 5.34865 1.89353 -2.65432 -0.00049 -0.00162 ( -0.08959 4.00000)
|
|
9.28415 5.34865 6.94843 -2.65439 0.00026 -0.00147 ( -0.08959 4.00000)
|
|
9.28333 8.91441 4.42750 -2.69912 -0.00111 0.00177 ( -0.08975 4.00000)
|
|
9.28333 7.13154 9.48240 -2.69932 0.00094 0.00164 ( -0.08975 4.00000)
|
|
10.82817 8.02298 1.89353 -2.65443 -0.00036 -0.00158 ( -0.08959 4.00000)
|
|
10.82817 8.02298 6.94843 -2.65418 0.00039 -0.00171 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.10881 -0.00708 0.00651
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4852: real time 4.4895
|
|
HAMIL1: cpu time 12.5978: real time 12.6160
|
|
LRDIAG: cpu time 6.1054: real time 6.1156
|
|
LRDIIS: cpu time 31.9594: real time 32.0364
|
|
LRDIAG: cpu time 8.6959: real time 8.7102
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.8440: real time 63.9680
|
|
|
|
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 = -22.47753250
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47753250 eV
|
|
|
|
energy without entropy = -22.47753250
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0135: real time 5.0215
|
|
HAMIL1: cpu time 12.8608: real time 12.8800
|
|
LRDIAG: cpu time 6.1141: real time 6.1211
|
|
LRDIIS: cpu time 28.6174: real time 28.6933
|
|
LRDIAG: cpu time 8.8487: real time 8.8694
|
|
MIXING: cpu time 0.0790: real time 0.0791
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.6035: real time 66.7441
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69591E+00 rms(broyden)= 0.69561E+00
|
|
rms(prec ) = 0.82015E+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 = -23.06732752
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06732752 eV
|
|
|
|
energy without entropy = -23.06732752
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1204: real time 5.1300
|
|
HAMIL1: cpu time 13.1423: real time 13.1618
|
|
LRDIAG: cpu time 6.1262: real time 6.1343
|
|
LRDIIS: cpu time 29.0384: real time 29.1127
|
|
LRDIAG: cpu time 5.7359: real time 5.7433
|
|
MIXING: cpu time 0.0701: real time 0.0702
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.2858: real time 64.4138
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41084E+00 rms(broyden)= 0.41082E+00
|
|
rms(prec ) = 0.47805E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3589
|
|
2.3589
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43841868
|
|
-V(xc)+E(xc) XCENC = 0.25267695
|
|
PAW double counting = 1.95224669 -1.95008626
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23338412
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41696542 eV
|
|
|
|
energy without entropy = -22.41696542
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9800: real time 4.9949
|
|
HAMIL1: cpu time 12.5303: real time 12.5547
|
|
LRDIAG: cpu time 6.1325: real time 6.1435
|
|
LRDIIS: cpu time 29.3598: real time 29.4342
|
|
LRDIAG: cpu time 5.7472: real time 5.7543
|
|
MIXING: cpu time 0.0349: real time 0.0350
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.7271: real time 63.8670
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64029E-01 rms(broyden)= 0.64023E-01
|
|
rms(prec ) = 0.72733E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2186
|
|
2.0585 2.3788
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33011837
|
|
-V(xc)+E(xc) XCENC = 1.41730074
|
|
PAW double counting = 10.44985006 -10.43651857
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.42725221
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.32673835 eV
|
|
|
|
energy without entropy = -22.32673835
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5325: real time 4.5413
|
|
HAMIL1: cpu time 12.9308: real time 12.9603
|
|
LRDIAG: cpu time 6.1355: real time 6.1453
|
|
LRDIIS: cpu time 29.4861: real time 29.5569
|
|
LRDIAG: cpu time 5.7801: real time 5.7844
|
|
MIXING: cpu time 0.0875: real time 0.0877
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.0315: real time 64.1591
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76868E-02 rms(broyden)= 0.76849E-02
|
|
rms(prec ) = 0.83894E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0150
|
|
1.4761 2.4665 2.1023
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40614858
|
|
-V(xc)+E(xc) XCENC = 1.54846598
|
|
PAW double counting = 10.35483890 -10.33935043
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52042735
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36262148 eV
|
|
|
|
energy without entropy = -22.36262148
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0312: real time 5.0377
|
|
HAMIL1: cpu time 12.5353: real time 12.5546
|
|
LRDIAG: cpu time 6.1308: real time 6.1374
|
|
LRDIIS: cpu time 30.3043: real time 30.3692
|
|
LRDIAG: cpu time 5.7637: real time 5.7678
|
|
MIXING: cpu time 0.0817: real time 0.0819
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.9130: real time 65.0192
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37191E-02 rms(broyden)= 0.37184E-02
|
|
rms(prec ) = 0.39952E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1101
|
|
1.0514 3.0191 1.8655 2.5042
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41832530
|
|
-V(xc)+E(xc) XCENC = 1.56205687
|
|
PAW double counting = 10.14984578 -10.13439822
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52688672
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36770758 eV
|
|
|
|
energy without entropy = -22.36770758
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1053: real time 5.1130
|
|
HAMIL1: cpu time 12.2099: real time 12.2250
|
|
LRDIAG: cpu time 6.1344: real time 6.1411
|
|
LRDIIS: cpu time 30.3511: real time 30.4154
|
|
LRDIAG: cpu time 5.7783: real time 5.7828
|
|
MIXING: cpu time 0.0740: real time 0.0742
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.7336: real time 64.8381
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76583E-03 rms(broyden)= 0.76560E-03
|
|
rms(prec ) = 0.90596E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8661
|
|
2.8302 2.4331 1.9784 0.9351 1.1539
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42180227
|
|
-V(xc)+E(xc) XCENC = 1.56855421
|
|
PAW double counting = 9.94865315 -9.93329962
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53325941
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37115394 eV
|
|
|
|
energy without entropy = -22.37115394
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3182: real time 4.3254
|
|
HAMIL1: cpu time 12.9117: real time 12.9354
|
|
LRDIAG: cpu time 6.1189: real time 6.1293
|
|
LRDIIS: cpu time 31.0547: real time 31.1279
|
|
LRDIAG: cpu time 5.6341: real time 5.6406
|
|
MIXING: cpu time 0.0838: real time 0.0840
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.0106: real time 65.1340
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20597E-03 rms(broyden)= 0.20585E-03
|
|
rms(prec ) = 0.24093E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8672
|
|
2.9031 2.4546 1.9444 1.9444 0.9782 0.9782
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42453563
|
|
-V(xc)+E(xc) XCENC = 1.56930375
|
|
PAW double counting = 9.97338943 -9.95802790
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53114445
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37101480 eV
|
|
|
|
energy without entropy = -22.37101480
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8525: real time 4.8584
|
|
HAMIL1: cpu time 12.4864: real time 12.5070
|
|
LRDIAG: cpu time 5.8474: real time 5.8564
|
|
LRDIIS: cpu time 31.1160: real time 31.1806
|
|
LRDIAG: cpu time 5.4784: real time 5.4805
|
|
MIXING: cpu time 0.0881: real time 0.0881
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.8234: real time 64.9298
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.49812E-04 rms(broyden)= 0.49789E-04
|
|
rms(prec ) = 0.54496E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8231
|
|
2.8863 2.4988 2.3248 1.9164 1.1876 1.0190 0.9286
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42411131
|
|
-V(xc)+E(xc) XCENC = 1.56927481
|
|
PAW double counting = 9.97439429 -9.95902424
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53161401
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37108046 eV
|
|
|
|
energy without entropy = -22.37108046
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.2118: real time 5.2179
|
|
HAMIL1: cpu time 12.5612: real time 12.5808
|
|
LRDIAG: cpu time 6.0096: real time 6.0171
|
|
LRDIIS: cpu time 32.8477: real time 32.8888
|
|
LRDIAG: cpu time 5.4121: real time 5.4142
|
|
MIXING: cpu time 0.0545: real time 0.0548
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.4059: real time 67.4855
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19343E-04 rms(broyden)= 0.19339E-04
|
|
rms(prec ) = 0.20958E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8267
|
|
2.9073 2.5993 2.4505 2.0163 1.6852 1.0347 0.9604 0.9604
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42411470
|
|
-V(xc)+E(xc) XCENC = 1.56925746
|
|
PAW double counting = 9.97532947 -9.95995883
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53159995
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37108656 eV
|
|
|
|
energy without entropy = -22.37108656
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1700: real time 4.1765
|
|
HAMIL1: cpu time 12.3338: real time 12.3511
|
|
LRDIAG: cpu time 6.1584: real time 6.1660
|
|
LRDIIS: cpu time 34.3643: real time 34.4130
|
|
LRDIAG: cpu time 5.7139: real time 5.7161
|
|
MIXING: cpu time 0.0250: real time 0.0251
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.6001: real time 67.6891
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76768E-05 rms(broyden)= 0.76758E-05
|
|
rms(prec ) = 0.91813E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7878
|
|
2.9163 2.7345 2.4383 2.1001 1.8980 1.0838 1.0838 0.9574 0.8778
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42409806
|
|
-V(xc)+E(xc) XCENC = 1.56926309
|
|
PAW double counting = 9.97628716 -9.96091539
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53162584
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37108904 eV
|
|
|
|
energy without entropy = -22.37108904
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0966: real time 4.1051
|
|
HAMIL1: cpu time 12.0736: real time 12.0927
|
|
LRDIAG: cpu time 5.6106: real time 5.6143
|
|
LRDIIS: cpu time 35.8165: real time 35.8872
|
|
LRDIAG: cpu time 5.6486: real time 5.6497
|
|
MIXING: cpu time 0.0689: real time 0.0689
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.3919: real time 68.4978
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16100E-05 rms(broyden)= 0.16090E-05
|
|
rms(prec ) = 0.17857E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7188
|
|
2.9253 2.7035 2.4312 2.1535 1.8901 1.1544 1.1544 0.9171 0.9171 0.9413
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42410467
|
|
-V(xc)+E(xc) XCENC = 1.56926241
|
|
PAW double counting = 9.97631119 -9.96093965
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53161894
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37108968 eV
|
|
|
|
energy without entropy = -22.37108968
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6203: real time 4.6249
|
|
HAMIL1: cpu time 12.3997: real time 12.4107
|
|
LRDIAG: cpu time 5.7328: real time 5.7373
|
|
LRDIIS: cpu time 36.8283: real time 36.8839
|
|
LRDIAG: cpu time 6.1022: real time 6.1061
|
|
MIXING: cpu time 0.0858: real time 0.0861
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.8520: real time 70.9380
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12824E-05 rms(broyden)= 0.12823E-05
|
|
rms(prec ) = 0.14811E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6591
|
|
2.9286 2.7097 2.4276 2.1861 1.8907 1.3119 1.2222 0.9646 0.9646 0.9387
|
|
0.7052
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42410585
|
|
-V(xc)+E(xc) XCENC = 1.56926305
|
|
PAW double counting = 9.97630989 -9.96093840
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53161841
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37108972 eV
|
|
|
|
energy without entropy = -22.37108972
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1733: real time 4.1795
|
|
HAMIL1: cpu time 12.3039: real time 12.3220
|
|
LRDIAG: cpu time 5.7206: real time 5.7277
|
|
LRDIIS: cpu time 37.4343: real time 37.4915
|
|
LRDIAG: cpu time 6.0446: real time 6.0475
|
|
MIXING: cpu time 0.0932: real time 0.0934
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.9987: real time 71.0953
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62649E-06 rms(broyden)= 0.62638E-06
|
|
rms(prec ) = 0.69400E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6108
|
|
2.9394 2.7247 2.4237 2.1962 1.8742 1.5850 1.2115 0.9891 0.9891 0.9367
|
|
0.8239 0.6360
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42410708
|
|
-V(xc)+E(xc) XCENC = 1.56926326
|
|
PAW double counting = 9.97630830 -9.96093681
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53161747
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37108979 eV
|
|
|
|
energy without entropy = -22.37108979
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.001 44.341 -0.000
|
|
dielectric tensor component 2 : 0.000 7.006 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0318: real time 0.0319
|
|
FORNL : cpu time 15.5930: real time 15.5996
|
|
STRESS: cpu time 25.0925: real time 25.1193
|
|
FORCOR: cpu time 0.0662: real time 0.0662
|
|
OFIELD: cpu time 0.0118: real time 0.0119
|
|
FORLOC: cpu time 0.0303: real time 0.0304
|
|
FORNL : cpu time 15.6388: real time 15.6463
|
|
STRESS: cpu time 25.4944: real time 25.5244
|
|
FORCOR: cpu time 0.0654: real time 0.0654
|
|
OFIELD: cpu time 0.0080: real time 0.0080
|
|
FORNLD: cpu time 731.3930: real time 732.5296
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
0.00073 -1.30240 0.00088 ( -0.00002 -0.01156 0.00000)
|
|
-1.30243 0.00148 48.57815 ( -0.01156 -0.00001 1.91262)
|
|
0.00095 48.57815 0.00004 ( 0.00000 1.91262 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.00001 -0.01562 0.00001
|
|
-0.01562 0.00002 0.58263
|
|
0.00001 0.58263 0.00000
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53551 0.89144 2.52649 0.00453 2.67174 -0.00003 ( 0.21286 4.00000)
|
|
1.53551 4.45721 7.58139 -0.00446 2.67168 0.00010 ( 0.21286 4.00000)
|
|
12.34396 0.00000 10.10826 -0.00001 2.67942 0.00019 ( 0.21280 4.00000)
|
|
12.34396 0.00000 5.05336 -0.00008 2.67935 -0.00030 ( 0.21280 4.00000)
|
|
12.34369 3.56576 2.52649 0.00441 2.67166 -0.00007 ( 0.21286 4.00000)
|
|
12.34369 1.78289 7.58139 -0.00447 2.67160 0.00001 ( 0.21286 4.00000)
|
|
1.53579 2.67433 10.10826 0.00007 2.67946 0.00032 ( 0.21280 4.00000)
|
|
1.53579 2.67433 5.05336 -0.00002 2.67938 -0.00032 ( 0.21280 4.00000)
|
|
1.53551 6.24009 2.52649 0.00457 2.67166 -0.00002 ( 0.21286 4.00000)
|
|
1.53551 9.80586 7.58139 -0.00454 2.67169 0.00004 ( 0.21286 4.00000)
|
|
12.34396 5.34865 10.10826 -0.00005 2.67941 0.00028 ( 0.21280 4.00000)
|
|
12.34396 5.34865 5.05336 -0.00010 2.67943 -0.00033 ( 0.21280 4.00000)
|
|
12.34369 8.91441 2.52649 0.00455 2.67170 0.00000 ( 0.21286 4.00000)
|
|
12.34369 7.13154 7.58139 -0.00454 2.67172 0.00008 ( 0.21286 4.00000)
|
|
1.53579 8.02298 10.10826 0.00005 2.67947 0.00025 ( 0.21280 4.00000)
|
|
1.53579 8.02298 5.05336 -0.00013 2.67933 -0.00025 ( 0.21280 4.00000)
|
|
4.62356 0.89144 2.52649 0.00447 2.67181 -0.00001 ( 0.21286 4.00000)
|
|
4.62356 4.45721 7.58139 -0.00451 2.67170 0.00006 ( 0.21286 4.00000)
|
|
3.07981 0.00000 10.10826 -0.00001 2.67933 0.00020 ( 0.21280 4.00000)
|
|
3.07981 0.00000 5.05336 -0.00015 2.67935 -0.00032 ( 0.21280 4.00000)
|
|
3.07954 3.56576 2.52649 0.00453 2.67167 -0.00001 ( 0.21286 4.00000)
|
|
3.07954 1.78289 7.58139 -0.00452 2.67170 0.00005 ( 0.21286 4.00000)
|
|
4.62384 2.67433 10.10826 0.00003 2.67955 0.00028 ( 0.21280 4.00000)
|
|
4.62384 2.67433 5.05336 -0.00011 2.67938 -0.00033 ( 0.21280 4.00000)
|
|
4.62356 6.24009 2.52649 0.00447 2.67166 -0.00005 ( 0.21286 4.00000)
|
|
4.62356 9.80586 7.58139 -0.00454 2.67164 0.00010 ( 0.21286 4.00000)
|
|
3.07981 5.34865 10.10826 0.00011 2.67940 0.00031 ( 0.21280 4.00000)
|
|
3.07981 5.34865 5.05336 0.00000 2.67939 -0.00031 ( 0.21280 4.00000)
|
|
3.07954 8.91441 2.52649 0.00450 2.67166 -0.00006 ( 0.21286 4.00000)
|
|
3.07954 7.13154 7.58139 -0.00459 2.67164 0.00004 ( 0.21286 4.00000)
|
|
4.62384 8.02298 10.10826 0.00003 2.67931 0.00033 ( 0.21280 4.00000)
|
|
4.62384 8.02298 5.05336 0.00000 2.67936 -0.00025 ( 0.21280 4.00000)
|
|
7.71161 0.89144 2.52649 0.00453 2.67174 -0.00008 ( 0.21286 4.00000)
|
|
7.71161 4.45721 7.58139 -0.00448 2.67161 0.00004 ( 0.21286 4.00000)
|
|
6.16786 0.00000 10.10826 0.00003 2.67942 0.00029 ( 0.21280 4.00000)
|
|
6.16786 0.00000 5.05336 -0.00003 2.67943 -0.00029 ( 0.21280 4.00000)
|
|
6.16759 3.56576 2.52649 0.00449 2.67168 0.00002 ( 0.21286 4.00000)
|
|
6.16759 1.78289 7.58139 -0.00446 2.67174 0.00007 ( 0.21286 4.00000)
|
|
7.71189 2.67433 10.10826 0.00004 2.67957 0.00030 ( 0.21280 4.00000)
|
|
7.71189 2.67433 5.05336 -0.00014 2.67945 -0.00021 ( 0.21280 4.00000)
|
|
7.71161 6.24009 2.52649 0.00454 2.67164 -0.00001 ( 0.21286 4.00000)
|
|
7.71161 9.80586 7.58139 -0.00446 2.67164 0.00003 ( 0.21286 4.00000)
|
|
6.16786 5.34865 10.10826 -0.00003 2.67939 0.00022 ( 0.21280 4.00000)
|
|
6.16786 5.34865 5.05336 -0.00012 2.67942 -0.00030 ( 0.21280 4.00000)
|
|
6.16759 8.91441 2.52649 0.00451 2.67159 -0.00012 ( 0.21286 4.00000)
|
|
6.16759 7.13154 7.58139 -0.00451 2.67168 0.00005 ( 0.21286 4.00000)
|
|
7.71189 8.02298 10.10826 -0.00003 2.67940 0.00026 ( 0.21280 4.00000)
|
|
7.71189 8.02298 5.05336 -0.00010 2.67933 -0.00028 ( 0.21280 4.00000)
|
|
10.79966 0.89144 2.52649 0.00444 2.67169 -0.00005 ( 0.21286 4.00000)
|
|
10.79966 4.45721 7.58139 -0.00460 2.67162 0.00010 ( 0.21286 4.00000)
|
|
9.25591 0.00000 10.10826 0.00014 2.67942 0.00029 ( 0.21280 4.00000)
|
|
9.25591 0.00000 5.05336 -0.00001 2.67940 -0.00026 ( 0.21280 4.00000)
|
|
9.25564 3.56576 2.52649 0.00443 2.67170 0.00001 ( 0.21286 4.00000)
|
|
9.25564 1.78289 7.58139 -0.00453 2.67169 0.00003 ( 0.21286 4.00000)
|
|
10.79994 2.67433 10.10826 0.00004 2.67941 0.00035 ( 0.21280 4.00000)
|
|
10.79994 2.67433 5.05336 -0.00009 2.67936 -0.00025 ( 0.21280 4.00000)
|
|
10.79966 6.24009 2.52649 0.00456 2.67164 -0.00006 ( 0.21286 4.00000)
|
|
10.79966 9.80586 7.58139 -0.00451 2.67173 0.00007 ( 0.21286 4.00000)
|
|
9.25591 5.34865 10.10826 -0.00004 2.67926 0.00027 ( 0.21280 4.00000)
|
|
9.25591 5.34865 5.05336 -0.00005 2.67934 -0.00036 ( 0.21280 4.00000)
|
|
9.25564 8.91441 2.52649 0.00452 2.67167 0.00002 ( 0.21286 4.00000)
|
|
9.25564 7.13154 7.58139 -0.00456 2.67165 0.00002 ( 0.21286 4.00000)
|
|
10.79994 8.02298 10.10826 -0.00001 2.67949 0.00024 ( 0.21280 4.00000)
|
|
10.79994 8.02298 5.05336 -0.00010 2.67934 -0.00035 ( 0.21280 4.00000)
|
|
1.56321 0.89144 4.42750 -0.00109 -2.69577 0.00043 ( -0.08975 4.00000)
|
|
1.56321 4.45721 9.48240 0.00086 -2.69547 -0.00037 ( -0.08975 4.00000)
|
|
0.02000 0.00000 1.89353 -0.00058 -2.65060 0.00009 ( -0.08959 4.00000)
|
|
0.02000 0.00000 6.94843 0.00038 -2.65080 0.00012 ( -0.08959 4.00000)
|
|
0.01918 3.56576 4.42750 -0.00112 -2.69582 0.00034 ( -0.08975 4.00000)
|
|
0.01918 1.78289 9.48240 0.00095 -2.69568 -0.00046 ( -0.08975 4.00000)
|
|
1.56402 2.67433 1.89353 -0.00052 -2.65047 -0.00022 ( -0.08959 4.00000)
|
|
1.56402 2.67433 6.94843 0.00031 -2.65089 0.00024 ( -0.08959 4.00000)
|
|
1.56321 6.24009 4.42750 -0.00100 -2.69568 0.00054 ( -0.08975 4.00000)
|
|
1.56321 9.80586 9.48240 0.00104 -2.69566 -0.00045 ( -0.08975 4.00000)
|
|
0.02000 5.34865 1.89353 -0.00049 -2.65044 -0.00011 ( -0.08959 4.00000)
|
|
0.02000 5.34865 6.94843 0.00026 -2.65074 0.00019 ( -0.08959 4.00000)
|
|
0.01918 8.91441 4.42750 -0.00111 -2.69573 0.00044 ( -0.08975 4.00000)
|
|
0.01918 7.13154 9.48240 0.00079 -2.69540 -0.00051 ( -0.08975 4.00000)
|
|
1.56402 8.02298 1.89353 -0.00030 -2.65046 -0.00014 ( -0.08959 4.00000)
|
|
1.56402 8.02298 6.94843 0.00037 -2.65071 0.00012 ( -0.08959 4.00000)
|
|
4.65126 0.89144 4.42750 -0.00108 -2.69563 0.00046 ( -0.08975 4.00000)
|
|
4.65126 4.45721 9.48240 0.00089 -2.69549 -0.00042 ( -0.08975 4.00000)
|
|
3.10805 0.00000 1.89353 -0.00050 -2.65052 0.00007 ( -0.08959 4.00000)
|
|
3.10805 0.00000 6.94843 0.00033 -2.65084 0.00011 ( -0.08959 4.00000)
|
|
3.10723 3.56576 4.42750 -0.00101 -2.69580 0.00040 ( -0.08975 4.00000)
|
|
3.10723 1.78289 9.48240 0.00089 -2.69560 -0.00045 ( -0.08975 4.00000)
|
|
4.65207 2.67433 1.89353 -0.00060 -2.65045 -0.00015 ( -0.08959 4.00000)
|
|
4.65207 2.67433 6.94843 0.00015 -2.65065 0.00005 ( -0.08959 4.00000)
|
|
4.65126 6.24009 4.42750 -0.00119 -2.69579 0.00055 ( -0.08975 4.00000)
|
|
4.65126 9.80586 9.48240 0.00092 -2.69553 -0.00053 ( -0.08975 4.00000)
|
|
3.10805 5.34865 1.89353 -0.00048 -2.65041 -0.00006 ( -0.08959 4.00000)
|
|
3.10805 5.34865 6.94843 0.00027 -2.65074 0.00007 ( -0.08959 4.00000)
|
|
3.10723 8.91441 4.42750 -0.00101 -2.69561 0.00057 ( -0.08975 4.00000)
|
|
3.10723 7.13154 9.48240 0.00086 -2.69554 -0.00049 ( -0.08975 4.00000)
|
|
4.65207 8.02298 1.89353 -0.00038 -2.65060 -0.00013 ( -0.08959 4.00000)
|
|
4.65207 8.02298 6.94843 0.00048 -2.65080 0.00013 ( -0.08959 4.00000)
|
|
7.73931 0.89144 4.42750 -0.00120 -2.69573 0.00059 ( -0.08975 4.00000)
|
|
7.73931 4.45721 9.48240 0.00109 -2.69552 -0.00041 ( -0.08975 4.00000)
|
|
6.19610 0.00000 1.89353 -0.00034 -2.65058 0.00005 ( -0.08959 4.00000)
|
|
6.19610 0.00000 6.94843 0.00027 -2.65052 0.00009 ( -0.08959 4.00000)
|
|
6.19528 3.56576 4.42750 -0.00104 -2.69563 0.00030 ( -0.08975 4.00000)
|
|
6.19528 1.78289 9.48240 0.00074 -2.69530 -0.00039 ( -0.08975 4.00000)
|
|
7.74012 2.67433 1.89353 -0.00041 -2.65058 -0.00012 ( -0.08959 4.00000)
|
|
7.74012 2.67433 6.94843 0.00011 -2.65061 0.00007 ( -0.08959 4.00000)
|
|
7.73931 6.24009 4.42750 -0.00110 -2.69555 0.00045 ( -0.08975 4.00000)
|
|
7.73931 9.80586 9.48240 0.00080 -2.69543 -0.00034 ( -0.08975 4.00000)
|
|
6.19610 5.34865 1.89353 -0.00049 -2.65064 -0.00009 ( -0.08959 4.00000)
|
|
6.19610 5.34865 6.94843 0.00022 -2.65081 0.00011 ( -0.08959 4.00000)
|
|
6.19528 8.91441 4.42750 -0.00113 -2.69583 0.00057 ( -0.08975 4.00000)
|
|
6.19528 7.13154 9.48240 0.00101 -2.69560 -0.00038 ( -0.08975 4.00000)
|
|
7.74012 8.02298 1.89353 -0.00049 -2.65062 -0.00001 ( -0.08959 4.00000)
|
|
7.74012 8.02298 6.94843 0.00019 -2.65090 0.00011 ( -0.08959 4.00000)
|
|
10.82736 0.89144 4.42750 -0.00113 -2.69583 0.00043 ( -0.08975 4.00000)
|
|
10.82736 4.45721 9.48240 0.00101 -2.69573 -0.00046 ( -0.08975 4.00000)
|
|
9.28415 0.00000 1.89353 -0.00048 -2.65042 0.00001 ( -0.08959 4.00000)
|
|
9.28415 0.00000 6.94843 0.00019 -2.65078 0.00006 ( -0.08959 4.00000)
|
|
9.28333 3.56576 4.42750 -0.00106 -2.69560 0.00046 ( -0.08975 4.00000)
|
|
9.28333 1.78289 9.48240 0.00087 -2.69550 -0.00058 ( -0.08975 4.00000)
|
|
10.82817 2.67433 1.89353 -0.00042 -2.65052 -0.00010 ( -0.08959 4.00000)
|
|
10.82817 2.67433 6.94843 0.00028 -2.65095 0.00005 ( -0.08959 4.00000)
|
|
10.82736 6.24009 4.42750 -0.00106 -2.69569 0.00054 ( -0.08975 4.00000)
|
|
10.82736 9.80586 9.48240 0.00076 -2.69525 -0.00037 ( -0.08975 4.00000)
|
|
9.28415 5.34865 1.89353 -0.00041 -2.65064 -0.00016 ( -0.08959 4.00000)
|
|
9.28415 5.34865 6.94843 0.00037 -2.65074 0.00015 ( -0.08959 4.00000)
|
|
9.28333 8.91441 4.42750 -0.00103 -2.69574 0.00057 ( -0.08975 4.00000)
|
|
9.28333 7.13154 9.48240 0.00101 -2.69544 -0.00054 ( -0.08975 4.00000)
|
|
10.82817 8.02298 1.89353 -0.00061 -2.65052 -0.00008 ( -0.08959 4.00000)
|
|
10.82817 8.02298 6.94843 0.00036 -2.65047 -0.00002 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00688 0.15443 0.00102
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3461: real time 2.3513
|
|
HAMIL1: cpu time 11.1602: real time 11.1823
|
|
LRDIAG: cpu time 5.1542: real time 5.1603
|
|
LRDIIS: cpu time 29.7058: real time 29.7434
|
|
LRDIAG: cpu time 6.9369: real time 6.9431
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.3033: real time 55.3805
|
|
|
|
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 = -23.41625443
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41625443 eV
|
|
|
|
energy without entropy = -23.41625443
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.6222: real time 2.6267
|
|
HAMIL1: cpu time 11.1820: real time 11.1936
|
|
LRDIAG: cpu time 5.1598: real time 5.1642
|
|
LRDIIS: cpu time 26.3630: real time 26.3959
|
|
LRDIAG: cpu time 6.9652: real time 6.9742
|
|
MIXING: cpu time 0.0318: real time 0.0318
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.9416: real time 57.0108
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70079E+00 rms(broyden)= 0.70039E+00
|
|
rms(prec ) = 0.82266E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.00000000
|
|
-V(xc)+E(xc) XCENC = -0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.14420087
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14420087 eV
|
|
|
|
energy without entropy = -24.14420087
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4223: real time 2.4261
|
|
HAMIL1: cpu time 11.2945: real time 11.3206
|
|
LRDIAG: cpu time 5.1321: real time 5.1415
|
|
LRDIIS: cpu time 26.6651: real time 26.7089
|
|
LRDIAG: cpu time 5.0606: real time 5.0694
|
|
MIXING: cpu time 0.0306: real time 0.0307
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.2903: real time 55.3901
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41484E+00 rms(broyden)= 0.41482E+00
|
|
rms(prec ) = 0.48110E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3721
|
|
2.3721
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43528301
|
|
-V(xc)+E(xc) XCENC = 0.25515661
|
|
PAW double counting = 1.95309177 -1.95071542
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.34377915
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52152921 eV
|
|
|
|
energy without entropy = -23.52152921
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3753: real time 2.3806
|
|
HAMIL1: cpu time 11.1669: real time 11.1843
|
|
LRDIAG: cpu time 5.1573: real time 5.1642
|
|
LRDIIS: cpu time 27.2330: real time 27.2873
|
|
LRDIAG: cpu time 5.0928: real time 5.1027
|
|
MIXING: cpu time 0.0172: real time 0.0172
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.6452: real time 55.7462
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62745E-01 rms(broyden)= 0.62741E-01
|
|
rms(prec ) = 0.71393E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1965
|
|
1.9968 2.3962
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33701050
|
|
-V(xc)+E(xc) XCENC = 1.44193290
|
|
PAW double counting = 10.67272592 -10.65808770
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.55920431
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43964369 eV
|
|
|
|
energy without entropy = -23.43964369
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3690: real time 2.3745
|
|
HAMIL1: cpu time 11.1705: real time 11.1924
|
|
LRDIAG: cpu time 5.1503: real time 5.1559
|
|
LRDIIS: cpu time 27.2216: real time 27.2674
|
|
LRDIAG: cpu time 4.9984: real time 5.0051
|
|
MIXING: cpu time 0.0195: real time 0.0195
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.5578: real time 55.6509
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.92133E-02 rms(broyden)= 0.92112E-02
|
|
rms(prec ) = 0.10210E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9991
|
|
1.4364 2.4405 2.1204
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41240795
|
|
-V(xc)+E(xc) XCENC = 1.56766820
|
|
PAW double counting = 10.74390872 -10.72714533
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64470519
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47268155 eV
|
|
|
|
energy without entropy = -23.47268155
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4561: real time 2.4609
|
|
HAMIL1: cpu time 11.2912: real time 11.3085
|
|
LRDIAG: cpu time 5.1520: real time 5.1586
|
|
LRDIIS: cpu time 28.0424: real time 28.0918
|
|
LRDIAG: cpu time 4.9947: real time 5.0011
|
|
MIXING: cpu time 0.0180: real time 0.0180
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.5672: real time 56.6560
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37611E-02 rms(broyden)= 0.37603E-02
|
|
rms(prec ) = 0.40881E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8987
|
|
0.9963 2.4547 2.4547 1.6891
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42230222
|
|
-V(xc)+E(xc) XCENC = 1.58179071
|
|
PAW double counting = 10.53843736 -10.52167993
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65443291
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47818699 eV
|
|
|
|
energy without entropy = -23.47818699
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2927: real time 2.2954
|
|
HAMIL1: cpu time 11.1894: real time 11.2045
|
|
LRDIAG: cpu time 5.1720: real time 5.1785
|
|
LRDIIS: cpu time 28.3601: real time 28.4052
|
|
LRDIAG: cpu time 5.0181: real time 5.0244
|
|
MIXING: cpu time 0.0188: real time 0.0188
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.6639: real time 56.7458
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12976E-02 rms(broyden)= 0.12974E-02
|
|
rms(prec ) = 0.14940E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8885
|
|
2.7844 2.4174 1.9843 0.9705 1.2858
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42544923
|
|
-V(xc)+E(xc) XCENC = 1.58646526
|
|
PAW double counting = 10.41637074 -10.39967228
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65816481
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48045032 eV
|
|
|
|
energy without entropy = -23.48045032
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3400: real time 2.3441
|
|
HAMIL1: cpu time 11.1801: real time 11.1955
|
|
LRDIAG: cpu time 5.1461: real time 5.1519
|
|
LRDIIS: cpu time 28.7908: real time 28.8302
|
|
LRDIAG: cpu time 4.9947: real time 5.0005
|
|
MIXING: cpu time 0.0196: real time 0.0196
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.0821: real time 57.1578
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18662E-03 rms(broyden)= 0.18645E-03
|
|
rms(prec ) = 0.21373E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7877
|
|
2.8692 2.4534 1.9315 1.3953 1.0384 1.0384
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42981486
|
|
-V(xc)+E(xc) XCENC = 1.58978550
|
|
PAW double counting = 10.36972488 -10.35305338
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65819392
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48155178 eV
|
|
|
|
energy without entropy = -23.48155178
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3074: real time 2.3107
|
|
HAMIL1: cpu time 11.1868: real time 11.1985
|
|
LRDIAG: cpu time 5.1615: real time 5.1666
|
|
LRDIIS: cpu time 29.5244: real time 29.5488
|
|
LRDIAG: cpu time 5.0011: real time 5.0031
|
|
MIXING: cpu time 0.0196: real time 0.0196
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.8065: real time 57.8556
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94272E-04 rms(broyden)= 0.94254E-04
|
|
rms(prec ) = 0.10271E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8105
|
|
2.8538 2.3809 2.2760 1.8599 1.2868 1.0680 0.9480
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42948126
|
|
-V(xc)+E(xc) XCENC = 1.58977625
|
|
PAW double counting = 10.36613823 -10.34946465
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65860139
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48163281 eV
|
|
|
|
energy without entropy = -23.48163281
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3135: real time 2.3154
|
|
HAMIL1: cpu time 11.1870: real time 11.1962
|
|
LRDIAG: cpu time 5.1495: real time 5.1530
|
|
LRDIIS: cpu time 30.9633: real time 30.9947
|
|
LRDIAG: cpu time 5.0172: real time 5.0201
|
|
MIXING: cpu time 0.0218: real time 0.0218
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.2662: real time 59.3179
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27210E-04 rms(broyden)= 0.27203E-04
|
|
rms(prec ) = 0.32229E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8061
|
|
2.9548 2.5436 2.3496 2.0319 1.2972 1.2972 0.9870 0.9870
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42963002
|
|
-V(xc)+E(xc) XCENC = 1.58983588
|
|
PAW double counting = 10.36920981 -10.35253272
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65852383
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48164087 eV
|
|
|
|
energy without entropy = -23.48164087
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3993: real time 2.4012
|
|
HAMIL1: cpu time 11.1819: real time 11.1911
|
|
LRDIAG: cpu time 5.1480: real time 5.1521
|
|
LRDIIS: cpu time 32.0767: real time 32.1083
|
|
LRDIAG: cpu time 4.9966: real time 5.0006
|
|
MIXING: cpu time 0.0210: real time 0.0211
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.4329: real time 60.4876
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16260E-04 rms(broyden)= 0.16258E-04
|
|
rms(prec ) = 0.20017E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7197
|
|
2.9467 2.6585 2.4217 1.9823 1.4053 1.2518 1.0588 0.9774 0.7744
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42955350
|
|
-V(xc)+E(xc) XCENC = 1.58982177
|
|
PAW double counting = 10.36960242 -10.35292430
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65859496
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48164857 eV
|
|
|
|
energy without entropy = -23.48164857
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3367: real time 2.3393
|
|
HAMIL1: cpu time 11.1870: real time 11.1986
|
|
LRDIAG: cpu time 5.1746: real time 5.1793
|
|
LRDIIS: cpu time 33.4276: real time 33.4572
|
|
LRDIAG: cpu time 5.0052: real time 5.0089
|
|
MIXING: cpu time 0.0224: real time 0.0224
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.7688: real time 61.8245
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.44026E-05 rms(broyden)= 0.44014E-05
|
|
rms(prec ) = 0.51018E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7241
|
|
2.9706 2.6711 2.4453 2.0831 1.8625 1.3280 0.9911 0.9911 0.9492 0.9492
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42957494
|
|
-V(xc)+E(xc) XCENC = 1.58982467
|
|
PAW double counting = 10.36981295 -10.35313494
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65857524
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48164750 eV
|
|
|
|
energy without entropy = -23.48164750
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3649: real time 2.3705
|
|
HAMIL1: cpu time 11.1751: real time 11.1839
|
|
LRDIAG: cpu time 5.1556: real time 5.1605
|
|
LRDIIS: cpu time 34.9629: real time 34.9956
|
|
LRDIAG: cpu time 5.0092: real time 5.0122
|
|
MIXING: cpu time 0.0356: real time 0.0356
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.3226: real time 63.3805
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28699E-05 rms(broyden)= 0.28697E-05
|
|
rms(prec ) = 0.35958E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6946
|
|
3.0306 2.7439 2.4321 2.2719 1.9422 1.2581 1.2581 1.0124 1.0124 0.9587
|
|
0.7199
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42958246
|
|
-V(xc)+E(xc) XCENC = 1.58982744
|
|
PAW double counting = 10.36993218 -10.35325423
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65857056
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48164762 eV
|
|
|
|
energy without entropy = -23.48164762
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4367: real time 2.4396
|
|
HAMIL1: cpu time 11.3480: real time 11.3585
|
|
LRDIAG: cpu time 5.1805: real time 5.1850
|
|
LRDIIS: cpu time 35.7477: real time 35.7788
|
|
LRDIAG: cpu time 5.0034: real time 5.0085
|
|
MIXING: cpu time 0.0363: real time 0.0364
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.3650: real time 64.4232
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.61636E-06 rms(broyden)= 0.61490E-06
|
|
rms(prec ) = 0.67287E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6411
|
|
3.0373 2.7763 2.4010 2.3097 1.9545 1.3106 1.3106 1.0299 1.0299 0.9453
|
|
0.8769 0.7107
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42958337
|
|
-V(xc)+E(xc) XCENC = 1.58982715
|
|
PAW double counting = 10.36993533 -10.35325745
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65856936
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48164771 eV
|
|
|
|
energy without entropy = -23.48164771
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.176 -0.000 46.560
|
|
dielectric tensor component 3 : -0.024 -0.000 7.307
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0305: real time 0.0305
|
|
FORNL : cpu time 15.4791: real time 15.4897
|
|
STRESS: cpu time 23.2377: real time 23.2677
|
|
FORCOR: cpu time 0.0644: real time 0.0644
|
|
OFIELD: cpu time 0.0041: real time 0.0041
|
|
FORLOC: cpu time 0.0305: real time 0.0305
|
|
FORNL : cpu time 15.4838: real time 15.4925
|
|
STRESS: cpu time 23.4484: real time 23.4703
|
|
FORCOR: cpu time 0.0643: real time 0.0644
|
|
OFIELD: cpu time 0.0042: real time 0.0042
|
|
FORNLD: cpu time 523.7185: real time 524.6897
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.51993 -0.00126 -1.59764 ( 1.94607 0.00000 -0.04814)
|
|
-0.00123 43.49592 -0.00385 ( 0.00000 1.94812 -0.00000)
|
|
-1.59768 -0.00390-81.69014 ( -0.04814 -0.00000 -3.82451)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52196 -0.00002 -0.01916
|
|
-0.00001 0.52167 -0.00005
|
|
-0.01916 -0.00005 -0.97976
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53551 0.89144 2.52649 0.00400 0.00018 2.63064 ( 0.21286 4.00000)
|
|
1.53551 4.45721 7.58139 0.00395 -0.00003 2.63069 ( 0.21286 4.00000)
|
|
12.34396 0.00000 10.10826 0.00065 0.00014 2.90995 ( 0.21280 4.00000)
|
|
12.34396 0.00000 5.05336 0.00050 -0.00042 2.90996 ( 0.21280 4.00000)
|
|
12.34369 3.56576 2.52649 0.00407 0.00004 2.63066 ( 0.21286 4.00000)
|
|
12.34369 1.78289 7.58139 0.00401 -0.00005 2.63059 ( 0.21286 4.00000)
|
|
1.53579 2.67433 10.10826 0.00057 0.00034 2.91001 ( 0.21280 4.00000)
|
|
1.53579 2.67433 5.05336 0.00063 -0.00032 2.91006 ( 0.21280 4.00000)
|
|
1.53551 6.24009 2.52649 0.00405 0.00005 2.63067 ( 0.21286 4.00000)
|
|
1.53551 9.80586 7.58139 0.00389 -0.00007 2.63065 ( 0.21286 4.00000)
|
|
12.34396 5.34865 10.10826 0.00060 0.00022 2.91002 ( 0.21280 4.00000)
|
|
12.34396 5.34865 5.05336 0.00063 -0.00033 2.91001 ( 0.21280 4.00000)
|
|
12.34369 8.91441 2.52649 0.00385 0.00009 2.63063 ( 0.21286 4.00000)
|
|
12.34369 7.13154 7.58139 0.00403 -0.00012 2.63066 ( 0.21286 4.00000)
|
|
1.53579 8.02298 10.10826 0.00066 0.00042 2.90989 ( 0.21280 4.00000)
|
|
1.53579 8.02298 5.05336 0.00057 -0.00030 2.90992 ( 0.21280 4.00000)
|
|
4.62356 0.89144 2.52649 0.00398 0.00019 2.63062 ( 0.21286 4.00000)
|
|
4.62356 4.45721 7.58139 0.00391 -0.00006 2.63072 ( 0.21286 4.00000)
|
|
3.07981 0.00000 10.10826 0.00060 0.00029 2.90993 ( 0.21280 4.00000)
|
|
3.07981 0.00000 5.05336 0.00057 -0.00029 2.90998 ( 0.21280 4.00000)
|
|
3.07954 3.56576 2.52649 0.00402 0.00007 2.63076 ( 0.21286 4.00000)
|
|
3.07954 1.78289 7.58139 0.00390 -0.00000 2.63077 ( 0.21286 4.00000)
|
|
4.62384 2.67433 10.10826 0.00058 0.00035 2.91000 ( 0.21280 4.00000)
|
|
4.62384 2.67433 5.05336 0.00051 -0.00025 2.91001 ( 0.21280 4.00000)
|
|
4.62356 6.24009 2.52649 0.00397 0.00001 2.63062 ( 0.21286 4.00000)
|
|
4.62356 9.80586 7.58139 0.00394 -0.00011 2.63055 ( 0.21286 4.00000)
|
|
3.07981 5.34865 10.10826 0.00057 0.00021 2.90987 ( 0.21280 4.00000)
|
|
3.07981 5.34865 5.05336 0.00068 -0.00036 2.91002 ( 0.21280 4.00000)
|
|
3.07954 8.91441 2.52649 0.00391 0.00011 2.63063 ( 0.21286 4.00000)
|
|
3.07954 7.13154 7.58139 0.00391 -0.00007 2.63062 ( 0.21286 4.00000)
|
|
4.62384 8.02298 10.10826 0.00067 0.00028 2.90999 ( 0.21280 4.00000)
|
|
4.62384 8.02298 5.05336 0.00053 -0.00024 2.90995 ( 0.21280 4.00000)
|
|
7.71161 0.89144 2.52649 0.00404 0.00012 2.63068 ( 0.21286 4.00000)
|
|
7.71161 4.45721 7.58139 0.00405 -0.00009 2.63070 ( 0.21286 4.00000)
|
|
6.16786 0.00000 10.10826 0.00066 0.00024 2.90996 ( 0.21280 4.00000)
|
|
6.16786 0.00000 5.05336 0.00064 -0.00022 2.90996 ( 0.21280 4.00000)
|
|
6.16759 3.56576 2.52649 0.00397 0.00009 2.63066 ( 0.21286 4.00000)
|
|
6.16759 1.78289 7.58139 0.00391 0.00001 2.63067 ( 0.21286 4.00000)
|
|
7.71189 2.67433 10.10826 0.00060 0.00041 2.90991 ( 0.21280 4.00000)
|
|
7.71189 2.67433 5.05336 0.00048 -0.00027 2.90998 ( 0.21280 4.00000)
|
|
7.71161 6.24009 2.52649 0.00397 0.00011 2.63066 ( 0.21286 4.00000)
|
|
7.71161 9.80586 7.58139 0.00401 -0.00008 2.63078 ( 0.21286 4.00000)
|
|
6.16786 5.34865 10.10826 0.00057 0.00015 2.90999 ( 0.21280 4.00000)
|
|
6.16786 5.34865 5.05336 0.00052 -0.00040 2.91005 ( 0.21280 4.00000)
|
|
6.16759 8.91441 2.52649 0.00402 0.00001 2.63064 ( 0.21286 4.00000)
|
|
6.16759 7.13154 7.58139 0.00397 -0.00006 2.63060 ( 0.21286 4.00000)
|
|
7.71189 8.02298 10.10826 0.00072 0.00034 2.91007 ( 0.21280 4.00000)
|
|
7.71189 8.02298 5.05336 0.00060 -0.00026 2.91002 ( 0.21280 4.00000)
|
|
10.79966 0.89144 2.52649 0.00400 0.00011 2.63070 ( 0.21286 4.00000)
|
|
10.79966 4.45721 7.58139 0.00401 -0.00008 2.63063 ( 0.21286 4.00000)
|
|
9.25591 0.00000 10.10826 0.00065 0.00030 2.91003 ( 0.21280 4.00000)
|
|
9.25591 0.00000 5.05336 0.00056 -0.00039 2.90998 ( 0.21280 4.00000)
|
|
9.25564 3.56576 2.52649 0.00393 0.00012 2.63061 ( 0.21286 4.00000)
|
|
9.25564 1.78289 7.58139 0.00394 -0.00004 2.63057 ( 0.21286 4.00000)
|
|
10.79994 2.67433 10.10826 0.00058 0.00033 2.90992 ( 0.21280 4.00000)
|
|
10.79994 2.67433 5.05336 0.00062 -0.00028 2.90999 ( 0.21280 4.00000)
|
|
10.79966 6.24009 2.52649 0.00399 0.00008 2.63071 ( 0.21286 4.00000)
|
|
10.79966 9.80586 7.58139 0.00400 -0.00007 2.63072 ( 0.21286 4.00000)
|
|
9.25591 5.34865 10.10826 0.00049 0.00028 2.91004 ( 0.21280 4.00000)
|
|
9.25591 5.34865 5.05336 0.00074 -0.00037 2.91002 ( 0.21280 4.00000)
|
|
9.25564 8.91441 2.52649 0.00392 0.00003 2.63072 ( 0.21286 4.00000)
|
|
9.25564 7.13154 7.58139 0.00389 -0.00012 2.63066 ( 0.21286 4.00000)
|
|
10.79994 8.02298 10.10826 0.00064 0.00030 2.90995 ( 0.21280 4.00000)
|
|
10.79994 8.02298 5.05336 0.00061 -0.00019 2.90997 ( 0.21280 4.00000)
|
|
1.56321 0.89144 4.42750 0.00401 0.00015 -2.73289 ( -0.08975 4.00000)
|
|
1.56321 4.45721 9.48240 0.00394 -0.00007 -2.73266 ( -0.08975 4.00000)
|
|
0.02000 0.00000 1.89353 -0.00843 -0.00047 -2.80401 ( -0.08959 4.00000)
|
|
0.02000 0.00000 6.94843 -0.00863 0.00029 -2.80366 ( -0.08959 4.00000)
|
|
0.01918 3.56576 4.42750 0.00423 0.00007 -2.73274 ( -0.08975 4.00000)
|
|
0.01918 1.78289 9.48240 0.00408 -0.00003 -2.73277 ( -0.08975 4.00000)
|
|
1.56402 2.67433 1.89353 -0.00852 -0.00026 -2.80391 ( -0.08959 4.00000)
|
|
1.56402 2.67433 6.94843 -0.00830 0.00010 -2.80390 ( -0.08959 4.00000)
|
|
1.56321 6.24009 4.42750 0.00405 0.00012 -2.73291 ( -0.08975 4.00000)
|
|
1.56321 9.80586 9.48240 0.00388 -0.00020 -2.73278 ( -0.08975 4.00000)
|
|
0.02000 5.34865 1.89353 -0.00850 -0.00027 -2.80386 ( -0.08959 4.00000)
|
|
0.02000 5.34865 6.94843 -0.00842 0.00017 -2.80392 ( -0.08959 4.00000)
|
|
0.01918 8.91441 4.42750 0.00392 0.00028 -2.73280 ( -0.08975 4.00000)
|
|
0.01918 7.13154 9.48240 0.00391 -0.00016 -2.73290 ( -0.08975 4.00000)
|
|
1.56402 8.02298 1.89353 -0.00830 -0.00023 -2.80402 ( -0.08959 4.00000)
|
|
1.56402 8.02298 6.94843 -0.00836 0.00035 -2.80413 ( -0.08959 4.00000)
|
|
4.65126 0.89144 4.42750 0.00403 0.00009 -2.73273 ( -0.08975 4.00000)
|
|
4.65126 4.45721 9.48240 0.00402 -0.00010 -2.73273 ( -0.08975 4.00000)
|
|
3.10805 0.00000 1.89353 -0.00831 -0.00039 -2.80410 ( -0.08959 4.00000)
|
|
3.10805 0.00000 6.94843 -0.00842 0.00031 -2.80394 ( -0.08959 4.00000)
|
|
3.10723 3.56576 4.42750 0.00401 0.00006 -2.73299 ( -0.08975 4.00000)
|
|
3.10723 1.78289 9.48240 0.00406 -0.00003 -2.73284 ( -0.08975 4.00000)
|
|
4.65207 2.67433 1.89353 -0.00861 -0.00030 -2.80384 ( -0.08959 4.00000)
|
|
4.65207 2.67433 6.94843 -0.00846 0.00057 -2.80390 ( -0.08959 4.00000)
|
|
4.65126 6.24009 4.42750 0.00403 -0.00006 -2.73284 ( -0.08975 4.00000)
|
|
4.65126 9.80586 9.48240 0.00413 -0.00012 -2.73283 ( -0.08975 4.00000)
|
|
3.10805 5.34865 1.89353 -0.00823 -0.00033 -2.80393 ( -0.08959 4.00000)
|
|
3.10805 5.34865 6.94843 -0.00837 0.00026 -2.80391 ( -0.08959 4.00000)
|
|
3.10723 8.91441 4.42750 0.00392 0.00011 -2.73308 ( -0.08975 4.00000)
|
|
3.10723 7.13154 9.48240 0.00396 0.00001 -2.73298 ( -0.08975 4.00000)
|
|
4.65207 8.02298 1.89353 -0.00824 -0.00038 -2.80407 ( -0.08959 4.00000)
|
|
4.65207 8.02298 6.94843 -0.00852 0.00043 -2.80404 ( -0.08959 4.00000)
|
|
7.73931 0.89144 4.42750 0.00397 0.00018 -2.73285 ( -0.08975 4.00000)
|
|
7.73931 4.45721 9.48240 0.00415 -0.00018 -2.73284 ( -0.08975 4.00000)
|
|
6.19610 0.00000 1.89353 -0.00843 -0.00027 -2.80389 ( -0.08959 4.00000)
|
|
6.19610 0.00000 6.94843 -0.00829 0.00051 -2.80398 ( -0.08959 4.00000)
|
|
6.19528 3.56576 4.42750 0.00416 0.00012 -2.73276 ( -0.08975 4.00000)
|
|
6.19528 1.78289 9.48240 0.00385 -0.00008 -2.73286 ( -0.08975 4.00000)
|
|
7.74012 2.67433 1.89353 -0.00847 -0.00023 -2.80399 ( -0.08959 4.00000)
|
|
7.74012 2.67433 6.94843 -0.00834 0.00039 -2.80399 ( -0.08959 4.00000)
|
|
7.73931 6.24009 4.42750 0.00400 0.00029 -2.73284 ( -0.08975 4.00000)
|
|
7.73931 9.80586 9.48240 0.00395 -0.00020 -2.73255 ( -0.08975 4.00000)
|
|
6.19610 5.34865 1.89353 -0.00843 -0.00030 -2.80390 ( -0.08959 4.00000)
|
|
6.19610 5.34865 6.94843 -0.00843 0.00039 -2.80372 ( -0.08959 4.00000)
|
|
6.19528 8.91441 4.42750 0.00408 0.00009 -2.73277 ( -0.08975 4.00000)
|
|
6.19528 7.13154 9.48240 0.00398 0.00002 -2.73279 ( -0.08975 4.00000)
|
|
7.74012 8.02298 1.89353 -0.00824 -0.00027 -2.80391 ( -0.08959 4.00000)
|
|
7.74012 8.02298 6.94843 -0.00846 0.00040 -2.80405 ( -0.08959 4.00000)
|
|
10.82736 0.89144 4.42750 0.00425 0.00008 -2.73294 ( -0.08975 4.00000)
|
|
10.82736 4.45721 9.48240 0.00419 -0.00015 -2.73280 ( -0.08975 4.00000)
|
|
9.28415 0.00000 1.89353 -0.00841 -0.00015 -2.80385 ( -0.08959 4.00000)
|
|
9.28415 0.00000 6.94843 -0.00844 0.00029 -2.80385 ( -0.08959 4.00000)
|
|
9.28333 3.56576 4.42750 0.00402 0.00022 -2.73290 ( -0.08975 4.00000)
|
|
9.28333 1.78289 9.48240 0.00407 -0.00005 -2.73288 ( -0.08975 4.00000)
|
|
10.82817 2.67433 1.89353 -0.00847 -0.00026 -2.80392 ( -0.08959 4.00000)
|
|
10.82817 2.67433 6.94843 -0.00840 0.00034 -2.80400 ( -0.08959 4.00000)
|
|
10.82736 6.24009 4.42750 0.00400 0.00005 -2.73271 ( -0.08975 4.00000)
|
|
10.82736 9.80586 9.48240 0.00395 -0.00008 -2.73276 ( -0.08975 4.00000)
|
|
9.28415 5.34865 1.89353 -0.00841 -0.00032 -2.80400 ( -0.08959 4.00000)
|
|
9.28415 5.34865 6.94843 -0.00828 0.00023 -2.80380 ( -0.08959 4.00000)
|
|
9.28333 8.91441 4.42750 0.00391 0.00003 -2.73280 ( -0.08975 4.00000)
|
|
9.28333 7.13154 9.48240 0.00387 -0.00008 -2.73295 ( -0.08975 4.00000)
|
|
10.82817 8.02298 1.89353 -0.00835 -0.00035 -2.80395 ( -0.08959 4.00000)
|
|
10.82817 8.02298 6.94843 -0.00848 0.00060 -2.80397 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00585 0.00132 0.12417
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.017108 0.000122 -0.023832
|
|
0.000130 7.006382 -0.000056
|
|
-0.023840 -0.000034 7.306937
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.017108 0.000122 -0.023832
|
|
0.000130 7.006382 -0.000056
|
|
-0.023840 -0.000034 7.306937
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.41645 2.22429 1.73521 -0.00010 0.00074 48.68518
|
|
y 0.00073 0.00148 0.00004 -1.30243 48.57815 0.00088
|
|
z 43.51993 43.49592 -81.69014 -0.00123 -0.00390 -1.59764
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00499 0.02668 0.02081 -0.00000 0.00001 0.58391
|
|
y 0.00001 0.00002 0.00000 -0.01562 0.58263 0.00001
|
|
z 0.52196 0.52167 -0.97976 -0.00001 -0.00005 -0.01916
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.67386 0.00465 0.00253
|
|
2 0.00458 2.67053 -0.00004
|
|
3 0.00395 0.00017 2.62967
|
|
ion 2
|
|
1 2.67387 -0.00461 0.00263
|
|
2 -0.00441 2.67048 0.00009
|
|
3 0.00390 -0.00004 2.62972
|
|
ion 3
|
|
1 2.68140 0.00011 -0.00257
|
|
2 0.00005 2.67821 0.00018
|
|
3 0.00060 0.00013 2.90898
|
|
ion 4
|
|
1 2.68133 -0.00011 -0.00252
|
|
2 -0.00002 2.67814 -0.00031
|
|
3 0.00045 -0.00043 2.90899
|
|
ion 5
|
|
1 2.67393 0.00457 0.00261
|
|
2 0.00446 2.67045 -0.00008
|
|
3 0.00403 0.00003 2.62969
|
|
ion 6
|
|
1 2.67396 -0.00442 0.00250
|
|
2 -0.00441 2.67039 0.00001
|
|
3 0.00397 -0.00006 2.62962
|
|
ion 7
|
|
1 2.68139 0.00016 -0.00251
|
|
2 0.00013 2.67826 0.00032
|
|
3 0.00052 0.00033 2.90904
|
|
ion 8
|
|
1 2.68136 -0.00003 -0.00242
|
|
2 0.00004 2.67817 -0.00032
|
|
3 0.00059 -0.00033 2.90909
|
|
ion 9
|
|
1 2.67387 0.00451 0.00255
|
|
2 0.00463 2.67045 -0.00003
|
|
3 0.00400 0.00004 2.62970
|
|
ion 10
|
|
1 2.67388 -0.00448 0.00248
|
|
2 -0.00449 2.67048 0.00003
|
|
3 0.00384 -0.00008 2.62968
|
|
ion 11
|
|
1 2.68143 0.00006 -0.00251
|
|
2 -0.00000 2.67821 0.00027
|
|
3 0.00055 0.00021 2.90905
|
|
ion 12
|
|
1 2.68139 -0.00016 -0.00244
|
|
2 -0.00004 2.67822 -0.00034
|
|
3 0.00058 -0.00034 2.90904
|
|
ion 13
|
|
1 2.67382 0.00461 0.00254
|
|
2 0.00460 2.67050 -0.00000
|
|
3 0.00381 0.00008 2.62966
|
|
ion 14
|
|
1 2.67388 -0.00453 0.00257
|
|
2 -0.00449 2.67052 0.00007
|
|
3 0.00398 -0.00013 2.62969
|
|
ion 15
|
|
1 2.68135 0.00006 -0.00259
|
|
2 0.00011 2.67827 0.00024
|
|
3 0.00062 0.00041 2.90892
|
|
ion 16
|
|
1 2.68140 0.00003 -0.00258
|
|
2 -0.00007 2.67813 -0.00026
|
|
3 0.00053 -0.00031 2.90895
|
|
ion 17
|
|
1 2.67388 0.00465 0.00246
|
|
2 0.00452 2.67060 -0.00002
|
|
3 0.00394 0.00018 2.62965
|
|
ion 18
|
|
1 2.67394 -0.00457 0.00254
|
|
2 -0.00445 2.67049 0.00005
|
|
3 0.00387 -0.00007 2.62975
|
|
ion 19
|
|
1 2.68149 0.00017 -0.00246
|
|
2 0.00004 2.67812 0.00019
|
|
3 0.00056 0.00028 2.90896
|
|
ion 20
|
|
1 2.68136 -0.00007 -0.00252
|
|
2 -0.00010 2.67814 -0.00033
|
|
3 0.00052 -0.00030 2.90901
|
|
ion 21
|
|
1 2.67391 0.00452 0.00260
|
|
2 0.00459 2.67046 -0.00002
|
|
3 0.00397 0.00006 2.62978
|
|
ion 22
|
|
1 2.67382 -0.00443 0.00253
|
|
2 -0.00446 2.67049 0.00004
|
|
3 0.00385 -0.00001 2.62980
|
|
ion 23
|
|
1 2.68140 0.00010 -0.00258
|
|
2 0.00008 2.67834 0.00027
|
|
3 0.00053 0.00034 2.90903
|
|
ion 24
|
|
1 2.68132 0.00001 -0.00252
|
|
2 -0.00006 2.67817 -0.00034
|
|
3 0.00046 -0.00026 2.90904
|
|
ion 25
|
|
1 2.67397 0.00458 0.00258
|
|
2 0.00452 2.67046 -0.00006
|
|
3 0.00392 0.00000 2.62965
|
|
ion 26
|
|
1 2.67389 -0.00443 0.00252
|
|
2 -0.00449 2.67043 0.00009
|
|
3 0.00389 -0.00013 2.62958
|
|
ion 27
|
|
1 2.68137 0.00005 -0.00259
|
|
2 0.00016 2.67819 0.00031
|
|
3 0.00052 0.00020 2.90890
|
|
ion 28
|
|
1 2.68138 -0.00006 -0.00250
|
|
2 0.00006 2.67819 -0.00031
|
|
3 0.00063 -0.00037 2.90905
|
|
ion 29
|
|
1 2.67390 0.00461 0.00264
|
|
2 0.00455 2.67045 -0.00007
|
|
3 0.00386 0.00010 2.62966
|
|
ion 30
|
|
1 2.67385 -0.00454 0.00255
|
|
2 -0.00453 2.67044 0.00004
|
|
3 0.00387 -0.00008 2.62965
|
|
ion 31
|
|
1 2.68142 0.00017 -0.00257
|
|
2 0.00008 2.67811 0.00032
|
|
3 0.00063 0.00027 2.90902
|
|
ion 32
|
|
1 2.68133 -0.00001 -0.00252
|
|
2 0.00006 2.67816 -0.00026
|
|
3 0.00049 -0.00025 2.90898
|
|
ion 33
|
|
1 2.67388 0.00460 0.00258
|
|
2 0.00459 2.67054 -0.00009
|
|
3 0.00400 0.00011 2.62971
|
|
ion 34
|
|
1 2.67387 -0.00442 0.00259
|
|
2 -0.00443 2.67040 0.00003
|
|
3 0.00400 -0.00010 2.62973
|
|
ion 35
|
|
1 2.68148 -0.00001 -0.00249
|
|
2 0.00008 2.67821 0.00028
|
|
3 0.00061 0.00023 2.90899
|
|
ion 36
|
|
1 2.68142 -0.00016 -0.00250
|
|
2 0.00002 2.67823 -0.00030
|
|
3 0.00060 -0.00023 2.90899
|
|
ion 37
|
|
1 2.67386 0.00459 0.00249
|
|
2 0.00454 2.67048 0.00001
|
|
3 0.00392 0.00008 2.62969
|
|
ion 38
|
|
1 2.67375 -0.00455 0.00263
|
|
2 -0.00441 2.67053 0.00006
|
|
3 0.00386 -0.00000 2.62970
|
|
ion 39
|
|
1 2.68134 0.00005 -0.00265
|
|
2 0.00009 2.67836 0.00029
|
|
3 0.00055 0.00040 2.90894
|
|
ion 40
|
|
1 2.68140 -0.00011 -0.00257
|
|
2 -0.00008 2.67825 -0.00022
|
|
3 0.00044 -0.00028 2.90901
|
|
ion 41
|
|
1 2.67388 0.00455 0.00256
|
|
2 0.00459 2.67044 -0.00001
|
|
3 0.00393 0.00010 2.62969
|
|
ion 42
|
|
1 2.67385 -0.00450 0.00256
|
|
2 -0.00441 2.67043 0.00002
|
|
3 0.00396 -0.00009 2.62981
|
|
ion 43
|
|
1 2.68135 0.00008 -0.00254
|
|
2 0.00002 2.67818 0.00022
|
|
3 0.00052 0.00014 2.90902
|
|
ion 44
|
|
1 2.68136 -0.00003 -0.00257
|
|
2 -0.00007 2.67821 -0.00031
|
|
3 0.00047 -0.00041 2.90908
|
|
ion 45
|
|
1 2.67397 0.00468 0.00263
|
|
2 0.00456 2.67038 -0.00013
|
|
3 0.00398 0.00000 2.62967
|
|
ion 46
|
|
1 2.67387 -0.00451 0.00249
|
|
2 -0.00445 2.67047 0.00004
|
|
3 0.00393 -0.00007 2.62963
|
|
ion 47
|
|
1 2.68146 0.00013 -0.00252
|
|
2 0.00002 2.67820 0.00026
|
|
3 0.00067 0.00033 2.90910
|
|
ion 48
|
|
1 2.68139 -0.00007 -0.00246
|
|
2 -0.00004 2.67812 -0.00028
|
|
3 0.00055 -0.00027 2.90905
|
|
ion 49
|
|
1 2.67389 0.00464 0.00263
|
|
2 0.00450 2.67049 -0.00005
|
|
3 0.00395 0.00010 2.62973
|
|
ion 50
|
|
1 2.67389 -0.00455 0.00265
|
|
2 -0.00454 2.67042 0.00009
|
|
3 0.00397 -0.00009 2.62966
|
|
ion 51
|
|
1 2.68141 0.00005 -0.00251
|
|
2 0.00019 2.67822 0.00028
|
|
3 0.00060 0.00029 2.90906
|
|
ion 52
|
|
1 2.68141 0.00000 -0.00253
|
|
2 0.00005 2.67819 -0.00027
|
|
3 0.00052 -0.00040 2.90901
|
|
ion 53
|
|
1 2.67396 0.00460 0.00257
|
|
2 0.00449 2.67050 -0.00000
|
|
3 0.00389 0.00011 2.62964
|
|
ion 54
|
|
1 2.67394 -0.00455 0.00253
|
|
2 -0.00448 2.67048 0.00002
|
|
3 0.00389 -0.00005 2.62960
|
|
ion 55
|
|
1 2.68137 0.00020 -0.00258
|
|
2 0.00010 2.67820 0.00034
|
|
3 0.00053 0.00032 2.90895
|
|
ion 56
|
|
1 2.68138 -0.00014 -0.00256
|
|
2 -0.00004 2.67816 -0.00026
|
|
3 0.00057 -0.00029 2.90902
|
|
ion 57
|
|
1 2.67387 0.00454 0.00253
|
|
2 0.00461 2.67044 -0.00007
|
|
3 0.00394 0.00007 2.62974
|
|
ion 58
|
|
1 2.67390 -0.00451 0.00255
|
|
2 -0.00445 2.67052 0.00006
|
|
3 0.00395 -0.00008 2.62975
|
|
ion 59
|
|
1 2.68136 0.00008 -0.00241
|
|
2 0.00002 2.67805 0.00026
|
|
3 0.00045 0.00027 2.90907
|
|
ion 60
|
|
1 2.68139 0.00000 -0.00257
|
|
2 0.00000 2.67813 -0.00037
|
|
3 0.00069 -0.00038 2.90905
|
|
ion 61
|
|
1 2.67395 0.00462 0.00260
|
|
2 0.00458 2.67046 0.00001
|
|
3 0.00388 0.00002 2.62975
|
|
ion 62
|
|
1 2.67389 -0.00449 0.00253
|
|
2 -0.00451 2.67044 0.00001
|
|
3 0.00384 -0.00013 2.62969
|
|
ion 63
|
|
1 2.68144 0.00010 -0.00253
|
|
2 0.00004 2.67829 0.00023
|
|
3 0.00059 0.00029 2.90898
|
|
ion 64
|
|
1 2.68148 0.00003 -0.00252
|
|
2 -0.00005 2.67814 -0.00036
|
|
3 0.00057 -0.00020 2.90900
|
|
ion 65
|
|
1 -2.70000 -0.00091 0.00170
|
|
2 -0.00104 -2.69698 0.00042
|
|
3 0.00396 0.00014 -2.73386
|
|
ion 66
|
|
1 -2.70007 0.00089 0.00165
|
|
2 0.00091 -2.69668 -0.00038
|
|
3 0.00389 -0.00008 -2.73363
|
|
ion 67
|
|
1 -2.65520 -0.00026 -0.00178
|
|
2 -0.00052 -2.65181 0.00008
|
|
3 -0.00848 -0.00048 -2.80498
|
|
ion 68
|
|
1 -2.65521 0.00043 -0.00162
|
|
2 0.00044 -2.65200 0.00011
|
|
3 -0.00867 0.00028 -2.80463
|
|
ion 69
|
|
1 -2.69989 -0.00113 0.00165
|
|
2 -0.00106 -2.69703 0.00033
|
|
3 0.00418 0.00006 -2.73371
|
|
ion 70
|
|
1 -2.70007 0.00120 0.00149
|
|
2 0.00100 -2.69689 -0.00047
|
|
3 0.00404 -0.00004 -2.73375
|
|
ion 71
|
|
1 -2.65514 -0.00042 -0.00155
|
|
2 -0.00047 -2.65167 -0.00023
|
|
3 -0.00856 -0.00027 -2.80488
|
|
ion 72
|
|
1 -2.65526 0.00048 -0.00170
|
|
2 0.00036 -2.65209 0.00023
|
|
3 -0.00834 0.00009 -2.80487
|
|
ion 73
|
|
1 -2.69989 -0.00103 0.00171
|
|
2 -0.00095 -2.69689 0.00053
|
|
3 0.00401 0.00011 -2.73388
|
|
ion 74
|
|
1 -2.70027 0.00092 0.00157
|
|
2 0.00109 -2.69687 -0.00046
|
|
3 0.00384 -0.00021 -2.73375
|
|
ion 75
|
|
1 -2.65524 -0.00047 -0.00167
|
|
2 -0.00043 -2.65164 -0.00012
|
|
3 -0.00855 -0.00028 -2.80483
|
|
ion 76
|
|
1 -2.65529 0.00034 -0.00157
|
|
2 0.00031 -2.65194 0.00018
|
|
3 -0.00847 0.00016 -2.80489
|
|
ion 77
|
|
1 -2.69998 -0.00097 0.00152
|
|
2 -0.00106 -2.69694 0.00043
|
|
3 0.00387 0.00027 -2.73377
|
|
ion 78
|
|
1 -2.70010 0.00076 0.00165
|
|
2 0.00084 -2.69661 -0.00051
|
|
3 0.00387 -0.00017 -2.73387
|
|
ion 79
|
|
1 -2.65540 -0.00045 -0.00161
|
|
2 -0.00024 -2.65167 -0.00015
|
|
3 -0.00834 -0.00024 -2.80499
|
|
ion 80
|
|
1 -2.65516 0.00031 -0.00177
|
|
2 0.00042 -2.65192 0.00011
|
|
3 -0.00840 0.00034 -2.80510
|
|
ion 81
|
|
1 -2.69999 -0.00103 0.00163
|
|
2 -0.00102 -2.69684 0.00045
|
|
3 0.00399 0.00008 -2.73370
|
|
ion 82
|
|
1 -2.70005 0.00075 0.00170
|
|
2 0.00095 -2.69669 -0.00043
|
|
3 0.00397 -0.00011 -2.73370
|
|
ion 83
|
|
1 -2.65520 -0.00040 -0.00162
|
|
2 -0.00044 -2.65172 0.00006
|
|
3 -0.00835 -0.00040 -2.80507
|
|
ion 84
|
|
1 -2.65523 0.00043 -0.00182
|
|
2 0.00038 -2.65205 0.00010
|
|
3 -0.00846 0.00030 -2.80491
|
|
ion 85
|
|
1 -2.69992 -0.00099 0.00173
|
|
2 -0.00095 -2.69700 0.00040
|
|
3 0.00396 0.00005 -2.73396
|
|
ion 86
|
|
1 -2.70013 0.00085 0.00154
|
|
2 0.00095 -2.69681 -0.00046
|
|
3 0.00401 -0.00004 -2.73381
|
|
ion 87
|
|
1 -2.65514 -0.00037 -0.00164
|
|
2 -0.00054 -2.65165 -0.00016
|
|
3 -0.00866 -0.00031 -2.80481
|
|
ion 88
|
|
1 -2.65520 0.00036 -0.00175
|
|
2 0.00021 -2.65185 0.00005
|
|
3 -0.00851 0.00056 -2.80487
|
|
ion 89
|
|
1 -2.69991 -0.00110 0.00175
|
|
2 -0.00114 -2.69699 0.00054
|
|
3 0.00399 -0.00007 -2.73381
|
|
ion 90
|
|
1 -2.70022 0.00103 0.00159
|
|
2 0.00098 -2.69674 -0.00054
|
|
3 0.00408 -0.00013 -2.73380
|
|
ion 91
|
|
1 -2.65522 -0.00035 -0.00165
|
|
2 -0.00042 -2.65161 -0.00006
|
|
3 -0.00827 -0.00034 -2.80490
|
|
ion 92
|
|
1 -2.65518 0.00036 -0.00168
|
|
2 0.00032 -2.65195 0.00007
|
|
3 -0.00842 0.00025 -2.80488
|
|
ion 93
|
|
1 -2.70008 -0.00105 0.00161
|
|
2 -0.00095 -2.69682 0.00057
|
|
3 0.00388 0.00010 -2.73405
|
|
ion 94
|
|
1 -2.70012 0.00095 0.00163
|
|
2 0.00092 -2.69675 -0.00050
|
|
3 0.00392 -0.00000 -2.73395
|
|
ion 95
|
|
1 -2.65528 -0.00037 -0.00167
|
|
2 -0.00033 -2.65180 -0.00014
|
|
3 -0.00828 -0.00039 -2.80504
|
|
ion 96
|
|
1 -2.65526 0.00044 -0.00176
|
|
2 0.00054 -2.65201 0.00012
|
|
3 -0.00856 0.00042 -2.80501
|
|
ion 97
|
|
1 -2.69979 -0.00098 0.00173
|
|
2 -0.00114 -2.69694 0.00058
|
|
3 0.00393 0.00017 -2.73382
|
|
ion 98
|
|
1 -2.70007 0.00106 0.00175
|
|
2 0.00114 -2.69673 -0.00042
|
|
3 0.00410 -0.00019 -2.73381
|
|
ion 99
|
|
1 -2.65522 -0.00056 -0.00159
|
|
2 -0.00029 -2.65179 0.00004
|
|
3 -0.00847 -0.00028 -2.80486
|
|
ion 100
|
|
1 -2.65528 0.00021 -0.00168
|
|
2 0.00032 -2.65173 0.00008
|
|
3 -0.00834 0.00050 -2.80495
|
|
ion 101
|
|
1 -2.69988 -0.00095 0.00153
|
|
2 -0.00098 -2.69684 0.00029
|
|
3 0.00412 0.00011 -2.73373
|
|
ion 102
|
|
1 -2.70003 0.00094 0.00155
|
|
2 0.00080 -2.69651 -0.00040
|
|
3 0.00381 -0.00009 -2.73383
|
|
ion 103
|
|
1 -2.65530 -0.00044 -0.00156
|
|
2 -0.00035 -2.65178 -0.00013
|
|
3 -0.00851 -0.00024 -2.80496
|
|
ion 104
|
|
1 -2.65518 0.00041 -0.00172
|
|
2 0.00016 -2.65182 0.00007
|
|
3 -0.00838 0.00038 -2.80496
|
|
ion 105
|
|
1 -2.70002 -0.00104 0.00176
|
|
2 -0.00105 -2.69676 0.00044
|
|
3 0.00395 0.00028 -2.73381
|
|
ion 106
|
|
1 -2.70008 0.00090 0.00155
|
|
2 0.00085 -2.69664 -0.00035
|
|
3 0.00390 -0.00021 -2.73352
|
|
ion 107
|
|
1 -2.65531 -0.00035 -0.00165
|
|
2 -0.00043 -2.65185 -0.00010
|
|
3 -0.00848 -0.00031 -2.80487
|
|
ion 108
|
|
1 -2.65531 0.00026 -0.00158
|
|
2 0.00027 -2.65202 0.00010
|
|
3 -0.00848 0.00038 -2.80469
|
|
ion 109
|
|
1 -2.70005 -0.00102 0.00164
|
|
2 -0.00107 -2.69704 0.00056
|
|
3 0.00404 0.00008 -2.73374
|
|
ion 110
|
|
1 -2.70022 0.00100 0.00163
|
|
2 0.00107 -2.69680 -0.00039
|
|
3 0.00393 0.00001 -2.73376
|
|
ion 111
|
|
1 -2.65531 -0.00027 -0.00170
|
|
2 -0.00044 -2.65183 -0.00002
|
|
3 -0.00828 -0.00028 -2.80488
|
|
ion 112
|
|
1 -2.65534 0.00040 -0.00169
|
|
2 0.00024 -2.65211 0.00010
|
|
3 -0.00851 0.00038 -2.80502
|
|
ion 113
|
|
1 -2.69993 -0.00101 0.00166
|
|
2 -0.00108 -2.69704 0.00042
|
|
3 0.00420 0.00007 -2.73391
|
|
ion 114
|
|
1 -2.70008 0.00086 0.00168
|
|
2 0.00106 -2.69693 -0.00046
|
|
3 0.00415 -0.00016 -2.73377
|
|
ion 115
|
|
1 -2.65524 -0.00041 -0.00165
|
|
2 -0.00042 -2.65163 -0.00000
|
|
3 -0.00845 -0.00016 -2.80482
|
|
ion 116
|
|
1 -2.65527 0.00022 -0.00169
|
|
2 0.00025 -2.65199 0.00006
|
|
3 -0.00849 0.00028 -2.80482
|
|
ion 117
|
|
1 -2.69995 -0.00119 0.00151
|
|
2 -0.00100 -2.69680 0.00045
|
|
3 0.00398 0.00021 -2.73387
|
|
ion 118
|
|
1 -2.70018 0.00088 0.00164
|
|
2 0.00092 -2.69670 -0.00059
|
|
3 0.00403 -0.00006 -2.73386
|
|
ion 119
|
|
1 -2.65527 -0.00034 -0.00161
|
|
2 -0.00036 -2.65172 -0.00011
|
|
3 -0.00852 -0.00027 -2.80489
|
|
ion 120
|
|
1 -2.65532 0.00025 -0.00177
|
|
2 0.00033 -2.65216 0.00005
|
|
3 -0.00845 0.00033 -2.80497
|
|
ion 121
|
|
1 -2.70009 -0.00098 0.00169
|
|
2 -0.00100 -2.69689 0.00054
|
|
3 0.00396 0.00004 -2.73368
|
|
ion 122
|
|
1 -2.70012 0.00093 0.00157
|
|
2 0.00081 -2.69646 -0.00038
|
|
3 0.00391 -0.00009 -2.73373
|
|
ion 123
|
|
1 -2.65517 -0.00044 -0.00167
|
|
2 -0.00036 -2.65185 -0.00016
|
|
3 -0.00845 -0.00033 -2.80497
|
|
ion 124
|
|
1 -2.65524 0.00032 -0.00152
|
|
2 0.00043 -2.65195 0.00014
|
|
3 -0.00833 0.00022 -2.80477
|
|
ion 125
|
|
1 -2.69997 -0.00105 0.00172
|
|
2 -0.00098 -2.69695 0.00056
|
|
3 0.00386 0.00002 -2.73377
|
|
ion 126
|
|
1 -2.70017 0.00100 0.00159
|
|
2 0.00106 -2.69664 -0.00055
|
|
3 0.00383 -0.00009 -2.73392
|
|
ion 127
|
|
1 -2.65528 -0.00031 -0.00163
|
|
2 -0.00055 -2.65173 -0.00008
|
|
3 -0.00839 -0.00036 -2.80492
|
|
ion 128
|
|
1 -2.65503 0.00045 -0.00176
|
|
2 0.00041 -2.65168 -0.00003
|
|
3 -0.00853 0.00058 -2.80494
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 14329.5077: real time 14357.4217
|
|
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): 14378.455
|
|
User time (sec): 14197.842
|
|
System time (sec): 180.613
|
|
Elapsed time (sec): 14406.454
|
|
|
|
Maximum memory used (kb): 11811360.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24397804
|
|
Major page faults: 0
|
|
Voluntary context switches: 272721
|