10863 lines
442 KiBLFS
Plaintext
10863 lines
442 KiBLFS
Plaintext
vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
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executed on LinuxNV date 2024.11.24 02:01:29
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running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
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distrk: each k-point on 1 cores, 1 groups
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distr: one band on NCORE= 1 cores, 1 groups
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OpenACC runtime initialized ... 1 GPUs detected
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--------------------------------------------------------------------------------------------------------
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INCAR:
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LWAVE = F
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LCHARG = F
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LELF = F
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LEPSILON = T
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LCALCEPS = F
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PREC = Accurate
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EDIFF = 1E-9
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ISIF = 3
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IBRION = -1
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ISMEAR = 0
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VOSKOWN = 1
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ISYM = 0
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LREAL = F
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POTCAR: PAW_PBE Si 05Jan2001
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POTCAR: PAW_PBE C 08Apr2002
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POTCAR: PAW_PBE Si 05Jan2001
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VRHFIN =Si: s2p2
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LEXCH = PE
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EATOM = 103.0669 eV, 7.5752 Ry
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TITEL = PAW_PBE Si 05Jan2001
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.500 partial core radius
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POMASS = 28.085; ZVAL = 4.000 mass and valenz
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RCORE = 1.900 outmost cutoff radius
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RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
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ENMAX = 245.345; ENMIN = 184.009 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 322.069
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DEXC = 0.000
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RMAX = 1.950 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.993 radius for radial grids
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RDEPT = 1.837 core radius for aug-charge
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Atomic configuration
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6 entries
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n l j E occ.
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1 0 0.50 -1785.8828 2.0000
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2 0 0.50 -139.4969 2.0000
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2 1 1.50 -95.5546 6.0000
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3 0 0.50 -10.8127 2.0000
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3 1 0.50 -4.0811 2.0000
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3 2 1.50 -4.0817 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -10.8127223 23 1.900
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0 -7.6451159 23 1.900
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1 -4.0811372 23 1.900
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1 2.4879257 23 1.900
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2 -4.0817478 7 1.900
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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POTCAR: PAW_PBE C 08Apr2002
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VRHFIN =C: s2p2
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LEXCH = PE
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EATOM = 147.1560 eV, 10.8157 Ry
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TITEL = PAW_PBE C 08Apr2002
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.200 partial core radius
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POMASS = 12.011; ZVAL = 4.000 mass and valenz
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RCORE = 1.500 outmost cutoff radius
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RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
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ENMAX = 400.000; ENMIN = 300.000 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 644.873
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DEXC = 0.000
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RMAX = 1.529 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.501 radius for radial grids
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RDEPT = 1.300 core radius for aug-charge
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Atomic configuration
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4 entries
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n l j E occ.
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1 0 0.50 -273.3789 2.0000
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2 0 0.50 -13.7508 2.0000
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2 1 0.50 -5.2854 2.0000
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3 2 1.50 -5.4423 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -13.7508458 23 1.200
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0 -8.2022199 23 1.200
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1 -5.2854383 23 1.500
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1 34.0145650 23 1.500
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2 -5.4423304 7 1.500
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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-----------------------------------------------------------------------------
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| ----> ADVICE to this user running VASP <---- |
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| You have a (more or less) 'large supercell' and for larger cells it |
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| might be more efficient to use real-space projection operators. |
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| Therefore, try LREAL= Auto in the INCAR file. |
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| Mind: For very accurate calculation, you might also keep the |
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| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
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-----------------------------------------------------------------------------
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PAW_PBE Si 05Jan2001 :
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energy of atom 1 EATOM= -103.0669
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kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
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PAW_PBE C 08Apr2002 :
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energy of atom 2 EATOM= -147.1560
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kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
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POSCAR: some random comment to make VASP happy
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positions in direct lattice
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No initial velocities read in
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exchange correlation table for LEXCH = 8
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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VTST: version 4.1, (05/19/21)
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CHAIN: initializing optimizer
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OPT: Using VASP Dynamics algorithm
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CHAIN: Read ICHAIN 0
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POSCAR: some random comment to make VASP happy
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positions in direct lattice
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No initial velocities read in
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.125 0.083 0.249- 71 1.89 67 1.89 83 1.89 65 1.93 7 3.08 3 3.08 19 3.08 5 3.09
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21 3.09 13 3.09 29 3.09 17 3.09 49 3.09 8 3.09 20 3.09 4 3.09
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2 0.125 0.417 0.751- 66 1.87 72 1.90 76 1.90 92 1.90 6 3.09 14 3.09 22 3.09 30 3.09
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18 3.09 50 3.09 7 3.09 11 3.09 27 3.09 8 3.10 12 3.10 28 3.10
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3 0.000 0.000 0.000- 67 1.90 74 1.90 122 1.90 70 1.90 1 3.08 49 3.08 13 3.08 15 3.09
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7 3.09 55 3.09 63 3.09 19 3.09 51 3.09 6 3.09 58 3.09 10 3.09
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4 0.000 0.000 0.499- 77 1.88 65 1.88 113 1.88 68 1.89 8 3.09 56 3.09 16 3.09 64 3.09
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20 3.09 52 3.09 49 3.09 1 3.09 13 3.09 6 3.10 58 3.10 10 3.10
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5 0.000 0.333 0.249- 71 1.89 119 1.89 75 1.89 69 1.93 7 3.08 55 3.08 11 3.08 49 3.09
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1 3.09 9 3.09 57 3.09 21 3.09 53 3.09 56 3.09 8 3.09 12 3.09
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6 0.000 0.167 0.751- 70 1.87 68 1.90 72 1.90 120 1.90 2 3.09 10 3.09 50 3.09 58 3.09
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54 3.09 22 3.09 3 3.09 55 3.09 7 3.09 4 3.10 56 3.10 8 3.10
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7 0.125 0.250 0.000- 71 1.90 70 1.90 86 1.90 66 1.90 1 3.08 5 3.08 21 3.08 11 3.09
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19 3.09 3 3.09 27 3.09 23 3.09 55 3.09 2 3.09 22 3.09 6 3.09
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8 0.125 0.250 0.499- 65 1.88 69 1.88 85 1.88 72 1.89 4 3.09 20 3.09 12 3.09 28 3.09
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24 3.09 56 3.09 1 3.09 21 3.09 5 3.09 2 3.10 22 3.10 6 3.10
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9 0.125 0.583 0.249- 75 1.89 91 1.89 79 1.89 73 1.93 11 3.08 27 3.08 15 3.08 5 3.09
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21 3.09 13 3.09 29 3.09 25 3.09 57 3.09 12 3.09 28 3.09 16 3.09
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10 0.125 0.917 0.751- 74 1.87 80 1.90 68 1.90 84 1.90 6 3.09 14 3.09 22 3.09 30 3.09
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26 3.09 58 3.09 15 3.09 3 3.09 19 3.09 16 3.10 4 3.10 20 3.10
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11 0.000 0.500 0.000- 75 1.90 66 1.90 114 1.90 78 1.90 9 3.08 57 3.08 5 3.08 15 3.09
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55 3.09 7 3.09 63 3.09 59 3.09 27 3.09 14 3.09 2 3.09 50 3.09
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12 0.000 0.500 0.499- 69 1.88 73 1.88 121 1.88 76 1.89 8 3.09 16 3.09 56 3.09 64 3.09
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60 3.09 28 3.09 9 3.09 57 3.09 5 3.09 14 3.10 2 3.10 50 3.10
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13 0.000 0.833 0.249- 79 1.89 127 1.89 67 1.89 77 1.93 15 3.08 63 3.08 3 3.08 57 3.09
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9 3.09 1 3.09 49 3.09 61 3.09 29 3.09 16 3.09 64 3.09 4 3.09
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14 0.000 0.667 0.751- 78 1.87 76 1.90 80 1.90 128 1.90 2 3.09 10 3.09 50 3.09 58 3.09
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30 3.09 62 3.09 11 3.09 15 3.09 63 3.09 12 3.10 16 3.10 64 3.10
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15 0.125 0.750 0.000- 79 1.90 78 1.90 94 1.90 74 1.90 13 3.08 29 3.08 9 3.08 3 3.09
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19 3.09 27 3.09 11 3.09 31 3.09 63 3.09 10 3.09 14 3.09 30 3.09
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16 0.125 0.750 0.499- 73 1.88 77 1.88 93 1.88 80 1.89 12 3.09 28 3.09 20 3.09 4 3.09
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32 3.09 64 3.09 13 3.09 29 3.09 9 3.09 10 3.10 14 3.10 30 3.10
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17 0.375 0.083 0.249- 87 1.89 83 1.89 99 1.89 81 1.93 23 3.08 19 3.08 35 3.08 21 3.09
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37 3.09 29 3.09 45 3.09 33 3.09 1 3.09 24 3.09 20 3.09 36 3.09
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18 0.375 0.417 0.751- 82 1.87 88 1.90 92 1.90 108 1.90 22 3.09 30 3.09 38 3.09 46 3.09
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2 3.09 34 3.09 23 3.09 43 3.09 27 3.09 24 3.10 44 3.10 28 3.10
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19 0.250 0.000 0.000- 83 1.90 74 1.90 90 1.90 86 1.90 1 3.08 17 3.08 29 3.08 7 3.09
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23 3.09 15 3.09 31 3.09 3 3.09 35 3.09 22 3.09 26 3.09 10 3.09
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20 0.250 0.000 0.499- 93 1.88 81 1.88 65 1.88 84 1.89 8 3.09 24 3.09 16 3.09 32 3.09
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4 3.09 36 3.09 17 3.09 1 3.09 29 3.09 22 3.10 26 3.10 10 3.10
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21 0.250 0.333 0.249- 71 1.89 87 1.89 91 1.89 85 1.93 7 3.08 23 3.08 27 3.08 1 3.09
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17 3.09 25 3.09 9 3.09 5 3.09 37 3.09 24 3.09 8 3.09 28 3.09
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22 0.250 0.167 0.751- 86 1.87 84 1.90 72 1.90 88 1.90 2 3.09 10 3.09 18 3.09 26 3.09
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6 3.09 38 3.09 19 3.09 7 3.09 23 3.09 20 3.10 8 3.10 24 3.10
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23 0.375 0.250 0.000- 87 1.90 86 1.90 102 1.90 82 1.90 17 3.08 21 3.08 37 3.08 27 3.09
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35 3.09 19 3.09 43 3.09 39 3.09 7 3.09 18 3.09 22 3.09 38 3.09
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24 0.375 0.250 0.499- 81 1.88 85 1.88 101 1.88 88 1.89 20 3.09 36 3.09 28 3.09 44 3.09
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40 3.09 8 3.09 17 3.09 21 3.09 37 3.09 18 3.10 22 3.10 38 3.10
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25 0.375 0.583 0.249- 91 1.89 107 1.89 95 1.89 89 1.93 27 3.08 43 3.08 31 3.08 21 3.09
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37 3.09 29 3.09 45 3.09 9 3.09 41 3.09 44 3.09 28 3.09 32 3.09
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26 0.375 0.917 0.751- 90 1.87 96 1.90 84 1.90 100 1.90 22 3.09 30 3.09 38 3.09 46 3.09
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42 3.09 10 3.09 31 3.09 35 3.09 19 3.09 32 3.10 36 3.10 20 3.10
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27 0.250 0.500 0.000- 91 1.90 82 1.90 66 1.90 94 1.90 9 3.08 25 3.08 21 3.08 7 3.09
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23 3.09 15 3.09 31 3.09 11 3.09 43 3.09 30 3.09 2 3.09 18 3.09
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28 0.250 0.500 0.499- 85 1.88 73 1.88 89 1.88 92 1.89 8 3.09 16 3.09 24 3.09 32 3.09
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12 3.09 44 3.09 9 3.09 25 3.09 21 3.09 30 3.10 2 3.10 18 3.10
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29 0.250 0.833 0.249- 79 1.89 95 1.89 83 1.89 93 1.93 15 3.08 31 3.08 19 3.08 25 3.09
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9 3.09 17 3.09 1 3.09 13 3.09 45 3.09 32 3.09 16 3.09 20 3.09
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30 0.250 0.667 0.751- 94 1.87 92 1.90 80 1.90 96 1.90 2 3.09 10 3.09 18 3.09 26 3.09
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14 3.09 46 3.09 27 3.09 31 3.09 15 3.09 28 3.10 32 3.10 16 3.10
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31 0.375 0.750 0.000- 95 1.90 94 1.90 110 1.90 90 1.90 29 3.08 45 3.08 25 3.08 19 3.09
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35 3.09 43 3.09 27 3.09 15 3.09 47 3.09 26 3.09 46 3.09 30 3.09
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32 0.375 0.750 0.499- 89 1.88 93 1.88 109 1.88 96 1.89 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 29 3.09 25 3.09 26 3.10 46 3.10 30 3.10
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33 0.625 0.083 0.249- 103 1.89 99 1.89 115 1.89 97 1.93 39 3.08 35 3.08 51 3.08 37 3.09
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53 3.09 45 3.09 61 3.09 49 3.09 17 3.09 40 3.09 36 3.09 52 3.09
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34 0.625 0.417 0.751- 98 1.87 104 1.90 108 1.90 124 1.90 38 3.09 46 3.09 54 3.09 62 3.09
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18 3.09 50 3.09 39 3.09 59 3.09 43 3.09 40 3.10 60 3.10 44 3.10
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35 0.500 0.000 0.000- 99 1.90 90 1.90 106 1.90 102 1.90 17 3.08 33 3.08 45 3.08 23 3.09
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39 3.09 31 3.09 47 3.09 19 3.09 51 3.09 38 3.09 42 3.09 26 3.09
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36 0.500 0.000 0.499- 109 1.88 97 1.88 81 1.88 100 1.89 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 17 3.09 45 3.09 38 3.10 42 3.10 26 3.10
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37 0.500 0.333 0.249- 87 1.89 103 1.89 107 1.89 101 1.93 23 3.08 39 3.08 43 3.08 17 3.09
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33 3.09 41 3.09 25 3.09 21 3.09 53 3.09 40 3.09 24 3.09 44 3.09
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38 0.500 0.167 0.751- 102 1.87 100 1.90 88 1.90 104 1.90 18 3.09 26 3.09 34 3.09 42 3.09
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22 3.09 54 3.09 35 3.09 23 3.09 39 3.09 36 3.10 24 3.10 40 3.10
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39 0.625 0.250 0.000- 103 1.90 102 1.90 118 1.90 98 1.90 33 3.08 37 3.08 53 3.08 43 3.09
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51 3.09 35 3.09 59 3.09 55 3.09 23 3.09 34 3.09 38 3.09 54 3.09
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40 0.625 0.250 0.499- 97 1.88 101 1.88 117 1.88 104 1.89 36 3.09 52 3.09 44 3.09 60 3.09
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56 3.09 24 3.09 33 3.09 37 3.09 53 3.09 34 3.10 38 3.10 54 3.10
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41 0.625 0.583 0.249- 107 1.89 123 1.89 111 1.89 105 1.93 43 3.08 59 3.08 47 3.08 37 3.09
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53 3.09 45 3.09 61 3.09 25 3.09 57 3.09 60 3.09 44 3.09 48 3.09
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42 0.625 0.917 0.751- 106 1.87 112 1.90 100 1.90 116 1.90 38 3.09 46 3.09 54 3.09 62 3.09
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58 3.09 26 3.09 47 3.09 51 3.09 35 3.09 48 3.10 52 3.10 36 3.10
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43 0.500 0.500 0.000- 107 1.90 98 1.90 82 1.90 110 1.90 25 3.08 41 3.08 37 3.08 23 3.09
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39 3.09 31 3.09 47 3.09 27 3.09 59 3.09 46 3.09 18 3.09 34 3.09
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44 0.500 0.500 0.499- 101 1.88 89 1.88 105 1.88 108 1.89 24 3.09 32 3.09 40 3.09 48 3.09
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28 3.09 60 3.09 25 3.09 41 3.09 37 3.09 46 3.10 18 3.10 34 3.10
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45 0.500 0.833 0.249- 95 1.89 111 1.89 99 1.89 109 1.93 31 3.08 47 3.08 35 3.08 41 3.09
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25 3.09 33 3.09 17 3.09 29 3.09 61 3.09 48 3.09 32 3.09 36 3.09
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46 0.500 0.667 0.751- 110 1.87 108 1.90 96 1.90 112 1.90 18 3.09 26 3.09 34 3.09 42 3.09
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30 3.09 62 3.09 43 3.09 47 3.09 31 3.09 44 3.10 48 3.10 32 3.10
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47 0.625 0.750 0.000- 111 1.90 110 1.90 126 1.90 106 1.90 45 3.08 61 3.08 41 3.08 35 3.09
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51 3.09 59 3.09 43 3.09 31 3.09 63 3.09 42 3.09 62 3.09 46 3.09
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48 0.625 0.750 0.499- 105 1.88 109 1.88 125 1.88 112 1.89 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 45 3.09 41 3.09 42 3.10 62 3.10 46 3.10
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49 0.875 0.083 0.249- 119 1.89 115 1.89 67 1.89 113 1.93 55 3.08 51 3.08 3 3.08 53 3.09
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5 3.09 13 3.09 61 3.09 1 3.09 33 3.09 56 3.09 4 3.09 52 3.09
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50 0.875 0.417 0.751- 114 1.87 120 1.90 76 1.90 124 1.90 6 3.09 14 3.09 54 3.09 62 3.09
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2 3.09 34 3.09 55 3.09 59 3.09 11 3.09 56 3.10 60 3.10 12 3.10
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51 0.750 0.000 0.000- 115 1.90 106 1.90 122 1.90 118 1.90 33 3.08 49 3.08 61 3.08 39 3.09
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55 3.09 47 3.09 63 3.09 3 3.09 35 3.09 54 3.09 42 3.09 58 3.09
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52 0.750 0.000 0.499- 125 1.88 113 1.88 97 1.88 116 1.89 40 3.09 56 3.09 48 3.09 64 3.09
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4 3.09 36 3.09 33 3.09 49 3.09 61 3.09 54 3.10 42 3.10 58 3.10
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53 0.750 0.333 0.249- 103 1.89 119 1.89 123 1.89 117 1.93 39 3.08 55 3.08 59 3.08 33 3.09
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49 3.09 57 3.09 41 3.09 5 3.09 37 3.09 40 3.09 56 3.09 60 3.09
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54 0.750 0.167 0.751- 118 1.87 116 1.90 104 1.90 120 1.90 34 3.09 42 3.09 50 3.09 58 3.09
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38 3.09 6 3.09 51 3.09 55 3.09 39 3.09 52 3.10 56 3.10 40 3.10
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55 0.875 0.250 0.000- 119 1.90 118 1.90 70 1.90 114 1.90 49 3.08 5 3.08 53 3.08 3 3.09
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51 3.09 11 3.09 59 3.09 7 3.09 39 3.09 50 3.09 54 3.09 6 3.09
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56 0.875 0.250 0.499- 113 1.88 69 1.88 117 1.88 120 1.89 4 3.09 52 3.09 12 3.09 60 3.09
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8 3.09 40 3.09 49 3.09 53 3.09 5 3.09 50 3.10 54 3.10 6 3.10
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57 0.875 0.583 0.249- 75 1.89 123 1.89 127 1.89 121 1.93 11 3.08 59 3.08 63 3.08 53 3.09
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5 3.09 61 3.09 13 3.09 9 3.09 41 3.09 12 3.09 60 3.09 64 3.09
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58 0.875 0.917 0.751- 122 1.87 128 1.90 68 1.90 116 1.90 6 3.09 14 3.09 54 3.09 62 3.09
|
|
10 3.09 42 3.09 63 3.09 51 3.09 3 3.09 64 3.10 4 3.10 52 3.10
|
|
59 0.750 0.500 0.000- 123 1.90 114 1.90 98 1.90 126 1.90 41 3.08 57 3.08 53 3.08 39 3.09
|
|
55 3.09 47 3.09 63 3.09 43 3.09 11 3.09 62 3.09 50 3.09 34 3.09
|
|
60 0.750 0.500 0.499- 117 1.88 105 1.88 121 1.88 124 1.89 40 3.09 48 3.09 56 3.09 64 3.09
|
|
44 3.09 12 3.09 57 3.09 41 3.09 53 3.09 62 3.10 50 3.10 34 3.10
|
|
61 0.750 0.833 0.249- 111 1.89 127 1.89 115 1.89 125 1.93 47 3.08 63 3.08 51 3.08 57 3.09
|
|
41 3.09 49 3.09 33 3.09 45 3.09 13 3.09 48 3.09 64 3.09 52 3.09
|
|
62 0.750 0.667 0.751- 126 1.87 124 1.90 112 1.90 128 1.90 34 3.09 42 3.09 50 3.09 58 3.09
|
|
14 3.09 46 3.09 59 3.09 47 3.09 63 3.09 60 3.10 48 3.10 64 3.10
|
|
63 0.875 0.750 0.000- 127 1.90 126 1.90 78 1.90 122 1.90 13 3.08 61 3.08 57 3.08 51 3.09
|
|
11 3.09 59 3.09 3 3.09 15 3.09 47 3.09 58 3.09 14 3.09 62 3.09
|
|
64 0.875 0.750 0.499- 121 1.88 77 1.88 125 1.88 128 1.89 12 3.09 60 3.09 52 3.09 4 3.09
|
|
16 3.09 48 3.09 13 3.09 61 3.09 57 3.09 58 3.10 14 3.10 62 3.10
|
|
65 0.125 0.083 0.440- 8 1.88 4 1.88 20 1.88 1 1.93
|
|
66 0.125 0.417 0.936- 2 1.87 11 1.90 27 1.90 7 1.90
|
|
67 0.000 0.000 0.188- 1 1.89 49 1.89 13 1.89 3 1.90
|
|
68 0.000 0.000 0.687- 4 1.89 6 1.90 10 1.90 58 1.90
|
|
69 0.000 0.333 0.440- 12 1.88 8 1.88 56 1.88 5 1.93
|
|
70 0.000 0.167 0.936- 6 1.87 7 1.90 55 1.90 3 1.90
|
|
71 0.125 0.250 0.188- 1 1.89 5 1.89 21 1.89 7 1.90
|
|
72 0.125 0.250 0.687- 8 1.89 2 1.90 6 1.90 22 1.90
|
|
73 0.125 0.583 0.440- 16 1.88 12 1.88 28 1.88 9 1.93
|
|
74 0.125 0.917 0.936- 10 1.87 3 1.90 19 1.90 15 1.90
|
|
75 0.000 0.500 0.188- 9 1.89 57 1.89 5 1.89 11 1.90
|
|
76 0.000 0.500 0.687- 12 1.89 14 1.90 2 1.90 50 1.90
|
|
77 0.000 0.833 0.440- 4 1.88 16 1.88 64 1.88 13 1.93
|
|
78 0.000 0.667 0.936- 14 1.87 15 1.90 63 1.90 11 1.90
|
|
79 0.125 0.750 0.188- 13 1.89 29 1.89 9 1.89 15 1.90
|
|
80 0.125 0.750 0.687- 16 1.89 10 1.90 14 1.90 30 1.90
|
|
81 0.375 0.083 0.440- 24 1.88 20 1.88 36 1.88 17 1.93
|
|
82 0.375 0.417 0.936- 18 1.87 27 1.90 43 1.90 23 1.90
|
|
83 0.250 0.000 0.188- 1 1.89 17 1.89 29 1.89 19 1.90
|
|
84 0.250 0.000 0.687- 20 1.89 22 1.90 10 1.90 26 1.90
|
|
85 0.250 0.333 0.440- 28 1.88 24 1.88 8 1.88 21 1.93
|
|
86 0.250 0.167 0.936- 22 1.87 7 1.90 23 1.90 19 1.90
|
|
87 0.375 0.250 0.188- 17 1.89 21 1.89 37 1.89 23 1.90
|
|
88 0.375 0.250 0.687- 24 1.89 18 1.90 22 1.90 38 1.90
|
|
89 0.375 0.583 0.440- 32 1.88 28 1.88 44 1.88 25 1.93
|
|
90 0.375 0.917 0.936- 26 1.87 19 1.90 35 1.90 31 1.90
|
|
91 0.250 0.500 0.188- 9 1.89 25 1.89 21 1.89 27 1.90
|
|
92 0.250 0.500 0.687- 28 1.89 30 1.90 2 1.90 18 1.90
|
|
93 0.250 0.833 0.440- 20 1.88 16 1.88 32 1.88 29 1.93
|
|
94 0.250 0.667 0.936- 30 1.87 15 1.90 31 1.90 27 1.90
|
|
95 0.375 0.750 0.188- 29 1.89 45 1.89 25 1.89 31 1.90
|
|
96 0.375 0.750 0.687- 32 1.89 26 1.90 30 1.90 46 1.90
|
|
97 0.625 0.083 0.440- 40 1.88 36 1.88 52 1.88 33 1.93
|
|
98 0.625 0.417 0.936- 34 1.87 43 1.90 59 1.90 39 1.90
|
|
99 0.500 0.000 0.188- 17 1.89 33 1.89 45 1.89 35 1.90
|
|
100 0.500 0.000 0.687- 36 1.89 38 1.90 26 1.90 42 1.90
|
|
101 0.500 0.333 0.440- 44 1.88 40 1.88 24 1.88 37 1.93
|
|
102 0.500 0.167 0.936- 38 1.87 23 1.90 39 1.90 35 1.90
|
|
103 0.625 0.250 0.188- 33 1.89 37 1.89 53 1.89 39 1.90
|
|
104 0.625 0.250 0.687- 40 1.89 34 1.90 38 1.90 54 1.90
|
|
105 0.625 0.583 0.440- 48 1.88 44 1.88 60 1.88 41 1.93
|
|
106 0.625 0.917 0.936- 42 1.87 35 1.90 51 1.90 47 1.90
|
|
107 0.500 0.500 0.188- 25 1.89 41 1.89 37 1.89 43 1.90
|
|
108 0.500 0.500 0.687- 44 1.89 46 1.90 18 1.90 34 1.90
|
|
109 0.500 0.833 0.440- 36 1.88 32 1.88 48 1.88 45 1.93
|
|
110 0.500 0.667 0.936- 46 1.87 31 1.90 47 1.90 43 1.90
|
|
111 0.625 0.750 0.188- 45 1.89 61 1.89 41 1.89 47 1.90
|
|
112 0.625 0.750 0.687- 48 1.89 42 1.90 46 1.90 62 1.90
|
|
113 0.875 0.083 0.440- 56 1.88 52 1.88 4 1.88 49 1.93
|
|
114 0.875 0.417 0.936- 50 1.87 11 1.90 59 1.90 55 1.90
|
|
115 0.750 0.000 0.188- 33 1.89 49 1.89 61 1.89 51 1.90
|
|
116 0.750 0.000 0.687- 52 1.89 54 1.90 42 1.90 58 1.90
|
|
117 0.750 0.333 0.440- 60 1.88 56 1.88 40 1.88 53 1.93
|
|
118 0.750 0.167 0.936- 54 1.87 39 1.90 55 1.90 51 1.90
|
|
119 0.875 0.250 0.188- 49 1.89 5 1.89 53 1.89 55 1.90
|
|
120 0.875 0.250 0.687- 56 1.89 50 1.90 54 1.90 6 1.90
|
|
121 0.875 0.583 0.440- 64 1.88 60 1.88 12 1.88 57 1.93
|
|
122 0.875 0.917 0.936- 58 1.87 51 1.90 3 1.90 63 1.90
|
|
123 0.750 0.500 0.188- 41 1.89 57 1.89 53 1.89 59 1.90
|
|
124 0.750 0.500 0.687- 60 1.89 62 1.90 34 1.90 50 1.90
|
|
125 0.750 0.833 0.440- 52 1.88 48 1.88 64 1.88 61 1.93
|
|
126 0.750 0.667 0.936- 62 1.87 47 1.90 63 1.90 59 1.90
|
|
127 0.875 0.750 0.188- 13 1.89 61 1.89 57 1.89 63 1.90
|
|
128 0.875 0.750 0.687- 64 1.89 58 1.90 62 1.90 14 1.90
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.125000000 0.083333400 0.249274000
|
|
0.125000000 0.416666000 0.750536000
|
|
0.000000000 0.000000000 0.000280000
|
|
0.000000000 0.000000017 0.499420000
|
|
0.000000000 0.333333000 0.249274000
|
|
0.000000000 0.166666000 0.750536000
|
|
0.125000000 0.250000000 0.000280000
|
|
0.125000000 0.250000000 0.499420000
|
|
0.125000000 0.583333000 0.249274000
|
|
0.125000000 0.916666000 0.750536000
|
|
0.000000000 0.500000000 0.000280000
|
|
0.000000000 0.500000000 0.499420000
|
|
0.000000000 0.833333000 0.249274000
|
|
0.000000000 0.666666000 0.750536000
|
|
0.125000000 0.750000000 0.000280000
|
|
0.125000000 0.750000000 0.499420000
|
|
0.375000000 0.083333400 0.249274000
|
|
0.375000000 0.416666000 0.750536000
|
|
0.250000000 0.000000000 0.000280000
|
|
0.250000000 0.000000017 0.499420000
|
|
0.250000000 0.333333000 0.249274000
|
|
0.250000000 0.166666000 0.750536000
|
|
0.375000000 0.250000000 0.000280000
|
|
0.375000000 0.250000000 0.499420000
|
|
0.375000000 0.583333000 0.249274000
|
|
0.375000000 0.916666000 0.750536000
|
|
0.250000000 0.500000000 0.000280000
|
|
0.250000000 0.500000000 0.499420000
|
|
0.250000000 0.833333000 0.249274000
|
|
0.250000000 0.666666000 0.750536000
|
|
0.375000000 0.750000000 0.000280000
|
|
0.375000000 0.750000000 0.499420000
|
|
0.625000000 0.083333400 0.249274000
|
|
0.625000000 0.416666000 0.750536000
|
|
0.500000000 0.000000000 0.000280000
|
|
0.500000000 0.000000017 0.499420000
|
|
0.500000000 0.333333000 0.249274000
|
|
0.500000000 0.166666000 0.750536000
|
|
0.625000000 0.250000000 0.000280000
|
|
0.625000000 0.250000000 0.499420000
|
|
0.625000000 0.583333000 0.249274000
|
|
0.625000000 0.916666000 0.750536000
|
|
0.500000000 0.500000000 0.000280000
|
|
0.500000000 0.500000000 0.499420000
|
|
0.500000000 0.833333000 0.249274000
|
|
0.500000000 0.666666000 0.750536000
|
|
0.625000000 0.750000000 0.000280000
|
|
0.625000000 0.750000000 0.499420000
|
|
0.875000000 0.083333400 0.249274000
|
|
0.875000000 0.416666000 0.750536000
|
|
0.750000000 0.000000000 0.000280000
|
|
0.750000000 0.000000017 0.499420000
|
|
0.750000000 0.333333000 0.249274000
|
|
0.750000000 0.166666000 0.750536000
|
|
0.875000000 0.250000000 0.000280000
|
|
0.875000000 0.250000000 0.499420000
|
|
0.875000000 0.583333000 0.249274000
|
|
0.875000000 0.916666000 0.750536000
|
|
0.750000000 0.500000000 0.000280000
|
|
0.750000000 0.500000000 0.499420000
|
|
0.750000000 0.833333000 0.249274000
|
|
0.750000000 0.666666000 0.750536000
|
|
0.875000000 0.750000000 0.000280000
|
|
0.875000000 0.750000000 0.499420000
|
|
0.125000000 0.083334000 0.439919000
|
|
0.125000000 0.416667000 0.935963000
|
|
0.000000000 0.000000000 0.187844000
|
|
0.000000000 0.000000105 0.686748000
|
|
0.000000000 0.333334000 0.439919000
|
|
0.000000000 0.166667000 0.935963000
|
|
0.125000000 0.250000000 0.187844000
|
|
0.125000000 0.250000000 0.686748000
|
|
0.125000000 0.583334000 0.439919000
|
|
0.125000000 0.916667000 0.935963000
|
|
0.000000000 0.500000000 0.187844000
|
|
0.000000000 0.500000000 0.686748000
|
|
0.000000000 0.833334000 0.439919000
|
|
0.000000000 0.666667000 0.935963000
|
|
0.125000000 0.750000000 0.187844000
|
|
0.125000000 0.750000000 0.686748000
|
|
0.375000000 0.083334000 0.439919000
|
|
0.375000000 0.416667000 0.935963000
|
|
0.250000000 0.000000000 0.187844000
|
|
0.250000000 0.000000105 0.686748000
|
|
0.250000000 0.333334000 0.439919000
|
|
0.250000000 0.166667000 0.935963000
|
|
0.375000000 0.250000000 0.187844000
|
|
0.375000000 0.250000000 0.686748000
|
|
0.375000000 0.583334000 0.439919000
|
|
0.375000000 0.916667000 0.935963000
|
|
0.250000000 0.500000000 0.187844000
|
|
0.250000000 0.500000000 0.686748000
|
|
0.250000000 0.833334000 0.439919000
|
|
0.250000000 0.666667000 0.935963000
|
|
0.375000000 0.750000000 0.187844000
|
|
0.375000000 0.750000000 0.686748000
|
|
0.625000000 0.083334000 0.439919000
|
|
0.625000000 0.416667000 0.935963000
|
|
0.500000000 0.000000000 0.187844000
|
|
0.500000000 0.000000105 0.686748000
|
|
0.500000000 0.333334000 0.439919000
|
|
0.500000000 0.166667000 0.935963000
|
|
0.625000000 0.250000000 0.187844000
|
|
0.625000000 0.250000000 0.686748000
|
|
0.625000000 0.583334000 0.439919000
|
|
0.625000000 0.916667000 0.935963000
|
|
0.500000000 0.500000000 0.187844000
|
|
0.500000000 0.500000000 0.686748000
|
|
0.500000000 0.833334000 0.439919000
|
|
0.500000000 0.666667000 0.935963000
|
|
0.625000000 0.750000000 0.187844000
|
|
0.625000000 0.750000000 0.686748000
|
|
0.875000000 0.083334000 0.439919000
|
|
0.875000000 0.416667000 0.935963000
|
|
0.750000000 0.000000000 0.187844000
|
|
0.750000000 0.000000105 0.686748000
|
|
0.750000000 0.333334000 0.439919000
|
|
0.750000000 0.166667000 0.935963000
|
|
0.875000000 0.250000000 0.187844000
|
|
0.875000000 0.250000000 0.686748000
|
|
0.875000000 0.583334000 0.439919000
|
|
0.875000000 0.916667000 0.935963000
|
|
0.750000000 0.500000000 0.187844000
|
|
0.750000000 0.500000000 0.686748000
|
|
0.750000000 0.833334000 0.439919000
|
|
0.750000000 0.666667000 0.935963000
|
|
0.875000000 0.750000000 0.187844000
|
|
0.875000000 0.750000000 0.686748000
|
|
|
|
ion indices of the primitive-cell ions
|
|
primitive index ion index
|
|
1 1
|
|
2 2
|
|
3 3
|
|
4 4
|
|
5 5
|
|
6 6
|
|
7 7
|
|
8 8
|
|
9 9
|
|
10 10
|
|
11 11
|
|
12 12
|
|
13 13
|
|
14 14
|
|
15 15
|
|
16 16
|
|
17 17
|
|
18 18
|
|
19 19
|
|
20 20
|
|
21 21
|
|
22 22
|
|
23 23
|
|
24 24
|
|
25 25
|
|
26 26
|
|
27 27
|
|
28 28
|
|
29 29
|
|
30 30
|
|
31 31
|
|
32 32
|
|
33 33
|
|
34 34
|
|
35 35
|
|
36 36
|
|
37 37
|
|
38 38
|
|
39 39
|
|
40 40
|
|
41 41
|
|
42 42
|
|
43 43
|
|
44 44
|
|
45 45
|
|
46 46
|
|
47 47
|
|
48 48
|
|
49 49
|
|
50 50
|
|
51 51
|
|
52 52
|
|
53 53
|
|
54 54
|
|
55 55
|
|
56 56
|
|
57 57
|
|
58 58
|
|
59 59
|
|
60 60
|
|
61 61
|
|
62 62
|
|
63 63
|
|
64 64
|
|
65 65
|
|
66 66
|
|
67 67
|
|
68 68
|
|
69 69
|
|
70 70
|
|
71 71
|
|
72 72
|
|
73 73
|
|
74 74
|
|
75 75
|
|
76 76
|
|
77 77
|
|
78 78
|
|
79 79
|
|
80 80
|
|
81 81
|
|
82 82
|
|
83 83
|
|
84 84
|
|
85 85
|
|
86 86
|
|
87 87
|
|
88 88
|
|
89 89
|
|
90 90
|
|
91 91
|
|
92 92
|
|
93 93
|
|
94 94
|
|
95 95
|
|
96 96
|
|
97 97
|
|
98 98
|
|
99 99
|
|
100 100
|
|
101 101
|
|
102 102
|
|
103 103
|
|
104 104
|
|
105 105
|
|
106 106
|
|
107 107
|
|
108 108
|
|
109 109
|
|
110 110
|
|
111 111
|
|
112 112
|
|
113 113
|
|
114 114
|
|
115 115
|
|
116 116
|
|
117 117
|
|
118 118
|
|
119 119
|
|
120 120
|
|
121 121
|
|
122 122
|
|
123 123
|
|
124 124
|
|
125 125
|
|
126 126
|
|
127 127
|
|
128 128
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
KPOINTS: some comment make VASP happy
|
|
|
|
Automatic generation of k-mesh.
|
|
Grid dimensions read from file:
|
|
generate k-points for: 3 3 3
|
|
|
|
Generating k-lattice:
|
|
|
|
Cartesian coordinates Fractional coordinates (reciprocal lattice)
|
|
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
|
|
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
|
|
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
|
|
|
|
Length of vectors
|
|
0.026985746 0.031160511 0.032971308
|
|
|
|
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
Subroutine IBZKPT returns following result:
|
|
===========================================
|
|
|
|
Found 14 irreducible k-points:
|
|
|
|
Following reciprocal coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.333333 0.000000 0.000000 2.000000
|
|
0.000000 0.333333 0.000000 2.000000
|
|
0.333333 0.333333 0.000000 2.000000
|
|
-0.333333 0.333333 0.000000 2.000000
|
|
0.000000 0.000000 0.333333 2.000000
|
|
0.333333 0.000000 0.333333 2.000000
|
|
-0.333333 0.000000 0.333333 2.000000
|
|
0.000000 0.333333 0.333333 2.000000
|
|
0.000000 -0.333333 0.333333 2.000000
|
|
0.333333 0.333333 0.333333 2.000000
|
|
-0.333333 -0.333333 0.333333 2.000000
|
|
-0.333333 0.333333 -0.333333 2.000000
|
|
0.333333 -0.333333 -0.333333 2.000000
|
|
|
|
Following cartesian coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.026986 0.000000 0.000000 2.000000
|
|
0.000000 0.031161 0.000000 2.000000
|
|
0.026986 0.031161 0.000000 2.000000
|
|
-0.026986 0.031161 0.000000 2.000000
|
|
0.000000 0.000000 0.032971 2.000000
|
|
0.026986 0.000000 0.032971 2.000000
|
|
-0.026986 0.000000 0.032971 2.000000
|
|
0.000000 0.031161 0.032971 2.000000
|
|
0.000000 -0.031161 0.032971 2.000000
|
|
0.026986 0.031161 0.032971 2.000000
|
|
-0.026986 -0.031161 0.032971 2.000000
|
|
-0.026986 0.031161 -0.032971 2.000000
|
|
0.026986 -0.031161 -0.032971 2.000000
|
|
|
|
|
|
Subroutine IBZKPT_HF returns following result:
|
|
==============================================
|
|
|
|
Found 27 k-points in 1st BZ
|
|
the following 27 k-points will be used (e.g. in the exchange kernel)
|
|
Following reciprocal coordinates: # in IRBZ
|
|
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
|
|
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
|
|
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
|
|
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
|
|
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
|
|
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
|
|
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
|
|
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
|
|
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
|
|
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
|
|
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
|
|
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
|
|
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
|
|
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
|
|
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
|
|
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
|
|
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
|
|
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
|
|
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
|
|
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
|
|
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
|
|
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
|
|
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
|
|
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
|
|
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
|
|
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
|
|
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Dimension of arrays:
|
|
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
|
|
number of dos NEDOS = 301 number of ions NIONS = 128
|
|
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
|
|
total plane-waves NPLWV = 411600
|
|
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
|
|
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
|
|
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
|
|
support grid NGXF= 168 NGYF= 140 NGZF= 140
|
|
ions per type = 64 64
|
|
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
|
|
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
|
|
|
|
SYSTEM = unknown system
|
|
POSCAR = some random comment to make VASP happy
|
|
|
|
Startparameter for this run:
|
|
NWRITE = 2 write-flag & timer
|
|
PREC = accura normal or accurate (medium, high low for compatibility)
|
|
ISTART = 1 job : 0-new 1-cont 2-samecut
|
|
ICHARG = 0 charge: 1-file 2-atom 10-const
|
|
ISPIN = 1 spin polarized calculation?
|
|
LNONCOLLINEAR = F non collinear calculations
|
|
LSORBIT = F spin-orbit coupling
|
|
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
|
LASPH = F aspherical Exc in radial PAW
|
|
Electronic Relaxation 1
|
|
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
|
|
ENINI = 400.0 initial cutoff
|
|
ENAUG = 644.9 eV augmentation charge cutoff
|
|
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
|
|
EDIFF = 0.1E-08 stopping-criterion for ELM
|
|
LREAL = F real-space projection
|
|
NLSPLINE = F spline interpolate recip. space projectors
|
|
LCOMPAT= F compatible to vasp.4.4
|
|
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
|
LMAXPAW = -100 max onsite density
|
|
LMAXMIX = 2 max onsite mixed and CHGCAR
|
|
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
|
ROPT = 0.00000 0.00000
|
|
Ionic relaxation
|
|
EDIFFG = 0.1E-07 stopping-criterion for IOM
|
|
NSW = 0 number of steps for IOM
|
|
NBLOCK = 1; KBLOCK = 1 inner block; outer block
|
|
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
|
|
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
|
|
ISIF = 3 stress and relaxation
|
|
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
|
|
ISYM = 0 0-nonsym 1-usesym 2-fastsym
|
|
LCORR = T Harris-Foulkes like correction to forces
|
|
|
|
POTIM = 0.5000 time-step for ionic-motion
|
|
TEIN = 0.0 initial temperature
|
|
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
|
SMASS = -3.00 Nose mass-parameter (am)
|
|
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
|
|
SCALEE = 1.0000 scale energy and forces
|
|
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
|
|
PSTRESS= 0.0 pullay stress
|
|
|
|
Mass of Ions in am
|
|
POMASS = 28.09 12.01
|
|
Ionic Valenz
|
|
ZVAL = 4.00 4.00
|
|
Atomic Wigner-Seitz radii
|
|
RWIGS = -1.00 -1.00
|
|
virtual crystal weights
|
|
VCA = 1.00 1.00
|
|
NELECT = 512.0000 total number of electrons
|
|
NUPDOWN= -1.0000 fix difference up-down
|
|
|
|
DOS related values:
|
|
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
|
EFERMI = 0.00; METHOD = LEGACY
|
|
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
|
|
|
|
Electronic relaxation 2 (details)
|
|
IALGO = 38 algorithm
|
|
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
LSUBROT= F optimize rotation matrix (better conditioning)
|
|
TURBO = 0 0=normal 1=particle mesh
|
|
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
|
NREBOOT = 0 no. of reboots
|
|
NMIN = 0 reboot dimension
|
|
EREF = 0.00 reference energy to select bands
|
|
IMIX = 4 mixing-type and parameters
|
|
AMIX = 0.40; BMIX = 1.00
|
|
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
|
AMIN = 0.10
|
|
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
|
|
|
|
Intra band minimization:
|
|
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
|
|
EBREAK = 0.78E-12 absolut break condition
|
|
DEPER = 0.30 relativ break condition
|
|
|
|
TIME = 0.40 timestep for ELM
|
|
|
|
volume/ion in A,a.u. = 10.44 70.43
|
|
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
|
|
Thomas-Fermi vector in A = 2.325285
|
|
|
|
Write flags
|
|
LWAVE = F write WAVECAR
|
|
LDOWNSAMPLE = F k-point downsampling of WAVECAR
|
|
LCHARG = F write CHGCAR
|
|
LVTOT = F write LOCPOT, total local potential
|
|
LVHAR = F write LOCPOT, Hartree potential only
|
|
LELF = F write electronic localiz. function (ELF)
|
|
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
|
|
|
|
|
|
Dipole corrections
|
|
LMONO = F monopole corrections only (constant potential shift)
|
|
LDIPOL = F correct potential (dipole corrections)
|
|
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
|
EPSILON= 1.0000000 bulk dielectric constant
|
|
|
|
Exchange correlation treatment:
|
|
GGA = -- GGA type
|
|
LEXCH = 8 internal setting for exchange type
|
|
LIBXC = F Libxc
|
|
VOSKOWN = 1 Vosko Wilk Nusair interpolation
|
|
LHFCALC = F Hartree Fock is set to
|
|
LHFONE = F Hartree Fock one center treatment
|
|
AEXX = 0.0000 exact exchange contribution
|
|
|
|
Linear response parameters
|
|
LEPSILON= T determine dielectric tensor
|
|
LRPA = F only Hartree local field effects (RPA)
|
|
LNABLA = F use nabla operator in PAW spheres
|
|
LVEL = F velocity operator in full k-point grid
|
|
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
|
OMEGAMAX= -1.0 maximum frequency
|
|
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
|
|
RTIME = -0.100 relaxation time in fs
|
|
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
|
|
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
|
|
|
|
Optional k-point grid parameters
|
|
LKPOINTS_OPT = F use optional k-point grid
|
|
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
|
|
|
|
Orbital magnetization related:
|
|
ORBITALMAG= F switch on orbital magnetization
|
|
LCHIMAG = F perturbation theory with respect to B field
|
|
DQ = 0.001000 dq finite difference perturbation B field
|
|
LLRAUG = F two centre corrections for induced B field
|
|
LBONE = F B-component reconstruction in AE one-centre
|
|
LVGVCALC = T calculate vGv susceptibility
|
|
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
|
|
|
|
Random number generation:
|
|
RANDOM_GENERATOR = DEFAULT
|
|
PCG_SEED = not used
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Static calculation
|
|
charge density and potential will be updated during run
|
|
non-spin polarized calculation
|
|
Variant of blocked Davidson
|
|
Davidson routine will perform the subspace rotation
|
|
perform sub-space diagonalisation
|
|
after iterative eigenvector-optimisation
|
|
modified Broyden-mixing scheme, WC = 100.0
|
|
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
|
Hartree-type preconditioning will be used
|
|
using additional bands 65
|
|
reciprocal scheme for non local part
|
|
use partial core corrections
|
|
calculate Harris-corrections to forces
|
|
(improved forces if not selfconsistent)
|
|
use gradient corrections
|
|
use of overlap-Matrix (Vanderbilt PP)
|
|
Gauss-broadening in eV SIGMA = 0.20
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
|
|
old parameters found on file WAVECAR:
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1325.19
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
|
|
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
|
|
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
|
|
|
|
length of vectors
|
|
|
|
|
|
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.02698575 0.00000000 0.00000000 0.074
|
|
0.00000000 0.03116051 0.00000000 0.074
|
|
0.02698575 0.03116051 0.00000000 0.074
|
|
-0.02698575 0.03116051 0.00000000 0.074
|
|
0.00000000 0.00000000 0.03297131 0.074
|
|
0.02698575 0.00000000 0.03297131 0.074
|
|
-0.02698575 0.00000000 0.03297131 0.074
|
|
0.00000000 0.03116051 0.03297131 0.074
|
|
0.00000000 -0.03116051 0.03297131 0.074
|
|
0.02698575 0.03116051 0.03297131 0.074
|
|
-0.02698575 -0.03116051 0.03297131 0.074
|
|
-0.02698575 0.03116051 -0.03297131 0.074
|
|
0.02698575 -0.03116051 -0.03297131 0.074
|
|
|
|
k-points in reciprocal lattice and weights: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.33333333 0.00000000 0.00000000 0.074
|
|
0.00000000 0.33333333 0.00000000 0.074
|
|
0.33333333 0.33333333 0.00000000 0.074
|
|
-0.33333333 0.33333333 0.00000000 0.074
|
|
0.00000000 0.00000000 0.33333333 0.074
|
|
0.33333333 0.00000000 0.33333333 0.074
|
|
-0.33333333 0.00000000 0.33333333 0.074
|
|
0.00000000 0.33333333 0.33333333 0.074
|
|
0.00000000 -0.33333333 0.33333333 0.074
|
|
0.33333333 0.33333333 0.33333333 0.074
|
|
-0.33333333 -0.33333333 0.33333333 0.074
|
|
-0.33333333 0.33333333 -0.33333333 0.074
|
|
0.33333333 -0.33333333 -0.33333333 0.074
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.12500000 0.08333340 0.24927400
|
|
0.12500000 0.41666600 0.75053600
|
|
0.00000000 0.00000000 0.00028000
|
|
0.00000000 0.00000002 0.49942000
|
|
0.00000000 0.33333300 0.24927400
|
|
0.00000000 0.16666600 0.75053600
|
|
0.12500000 0.25000000 0.00028000
|
|
0.12500000 0.25000000 0.49942000
|
|
0.12500000 0.58333300 0.24927400
|
|
0.12500000 0.91666600 0.75053600
|
|
0.00000000 0.50000000 0.00028000
|
|
0.00000000 0.50000000 0.49942000
|
|
0.00000000 0.83333300 0.24927400
|
|
0.00000000 0.66666600 0.75053600
|
|
0.12500000 0.75000000 0.00028000
|
|
0.12500000 0.75000000 0.49942000
|
|
0.37500000 0.08333340 0.24927400
|
|
0.37500000 0.41666600 0.75053600
|
|
0.25000000 0.00000000 0.00028000
|
|
0.25000000 0.00000002 0.49942000
|
|
0.25000000 0.33333300 0.24927400
|
|
0.25000000 0.16666600 0.75053600
|
|
0.37500000 0.25000000 0.00028000
|
|
0.37500000 0.25000000 0.49942000
|
|
0.37500000 0.58333300 0.24927400
|
|
0.37500000 0.91666600 0.75053600
|
|
0.25000000 0.50000000 0.00028000
|
|
0.25000000 0.50000000 0.49942000
|
|
0.25000000 0.83333300 0.24927400
|
|
0.25000000 0.66666600 0.75053600
|
|
0.37500000 0.75000000 0.00028000
|
|
0.37500000 0.75000000 0.49942000
|
|
0.62500000 0.08333340 0.24927400
|
|
0.62500000 0.41666600 0.75053600
|
|
0.50000000 0.00000000 0.00028000
|
|
0.50000000 0.00000002 0.49942000
|
|
0.50000000 0.33333300 0.24927400
|
|
0.50000000 0.16666600 0.75053600
|
|
0.62500000 0.25000000 0.00028000
|
|
0.62500000 0.25000000 0.49942000
|
|
0.62500000 0.58333300 0.24927400
|
|
0.62500000 0.91666600 0.75053600
|
|
0.50000000 0.50000000 0.00028000
|
|
0.50000000 0.50000000 0.49942000
|
|
0.50000000 0.83333300 0.24927400
|
|
0.50000000 0.66666600 0.75053600
|
|
0.62500000 0.75000000 0.00028000
|
|
0.62500000 0.75000000 0.49942000
|
|
0.87500000 0.08333340 0.24927400
|
|
0.87500000 0.41666600 0.75053600
|
|
0.75000000 0.00000000 0.00028000
|
|
0.75000000 0.00000002 0.49942000
|
|
0.75000000 0.33333300 0.24927400
|
|
0.75000000 0.16666600 0.75053600
|
|
0.87500000 0.25000000 0.00028000
|
|
0.87500000 0.25000000 0.49942000
|
|
0.87500000 0.58333300 0.24927400
|
|
0.87500000 0.91666600 0.75053600
|
|
0.75000000 0.50000000 0.00028000
|
|
0.75000000 0.50000000 0.49942000
|
|
0.75000000 0.83333300 0.24927400
|
|
0.75000000 0.66666600 0.75053600
|
|
0.87500000 0.75000000 0.00028000
|
|
0.87500000 0.75000000 0.49942000
|
|
0.12500000 0.08333400 0.43991900
|
|
0.12500000 0.41666700 0.93596300
|
|
0.00000000 0.00000000 0.18784400
|
|
0.00000000 0.00000010 0.68674800
|
|
0.00000000 0.33333400 0.43991900
|
|
0.00000000 0.16666700 0.93596300
|
|
0.12500000 0.25000000 0.18784400
|
|
0.12500000 0.25000000 0.68674800
|
|
0.12500000 0.58333400 0.43991900
|
|
0.12500000 0.91666700 0.93596300
|
|
0.00000000 0.50000000 0.18784400
|
|
0.00000000 0.50000000 0.68674800
|
|
0.00000000 0.83333400 0.43991900
|
|
0.00000000 0.66666700 0.93596300
|
|
0.12500000 0.75000000 0.18784400
|
|
0.12500000 0.75000000 0.68674800
|
|
0.37500000 0.08333400 0.43991900
|
|
0.37500000 0.41666700 0.93596300
|
|
0.25000000 0.00000000 0.18784400
|
|
0.25000000 0.00000010 0.68674800
|
|
0.25000000 0.33333400 0.43991900
|
|
0.25000000 0.16666700 0.93596300
|
|
0.37500000 0.25000000 0.18784400
|
|
0.37500000 0.25000000 0.68674800
|
|
0.37500000 0.58333400 0.43991900
|
|
0.37500000 0.91666700 0.93596300
|
|
0.25000000 0.50000000 0.18784400
|
|
0.25000000 0.50000000 0.68674800
|
|
0.25000000 0.83333400 0.43991900
|
|
0.25000000 0.66666700 0.93596300
|
|
0.37500000 0.75000000 0.18784400
|
|
0.37500000 0.75000000 0.68674800
|
|
0.62500000 0.08333400 0.43991900
|
|
0.62500000 0.41666700 0.93596300
|
|
0.50000000 0.00000000 0.18784400
|
|
0.50000000 0.00000010 0.68674800
|
|
0.50000000 0.33333400 0.43991900
|
|
0.50000000 0.16666700 0.93596300
|
|
0.62500000 0.25000000 0.18784400
|
|
0.62500000 0.25000000 0.68674800
|
|
0.62500000 0.58333400 0.43991900
|
|
0.62500000 0.91666700 0.93596300
|
|
0.50000000 0.50000000 0.18784400
|
|
0.50000000 0.50000000 0.68674800
|
|
0.50000000 0.83333400 0.43991900
|
|
0.50000000 0.66666700 0.93596300
|
|
0.62500000 0.75000000 0.18784400
|
|
0.62500000 0.75000000 0.68674800
|
|
0.87500000 0.08333400 0.43991900
|
|
0.87500000 0.41666700 0.93596300
|
|
0.75000000 0.00000000 0.18784400
|
|
0.75000000 0.00000010 0.68674800
|
|
0.75000000 0.33333400 0.43991900
|
|
0.75000000 0.16666700 0.93596300
|
|
0.87500000 0.25000000 0.18784400
|
|
0.87500000 0.25000000 0.68674800
|
|
0.87500000 0.58333400 0.43991900
|
|
0.87500000 0.91666700 0.93596300
|
|
0.75000000 0.50000000 0.18784400
|
|
0.75000000 0.50000000 0.68674800
|
|
0.75000000 0.83333400 0.43991900
|
|
0.75000000 0.66666700 0.93596300
|
|
0.87500000 0.75000000 0.18784400
|
|
0.87500000 0.75000000 0.68674800
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.54402500 0.89144238 2.52011029
|
|
1.54402500 4.45720120 7.58776885
|
|
0.00000000 0.00000000 0.00283074
|
|
0.00000000 0.00000019 5.04903632
|
|
0.00000000 3.56576310 2.52011029
|
|
0.00000000 1.78287620 7.58776885
|
|
1.54402500 2.67432500 0.00283074
|
|
1.54402500 2.67432500 5.04903632
|
|
1.54402500 6.24008810 2.52011029
|
|
1.54402500 9.80585120 7.58776885
|
|
0.00000000 5.34865000 0.00283074
|
|
0.00000000 5.34865000 5.04903632
|
|
0.00000000 8.91441310 2.52011029
|
|
0.00000000 7.13152620 7.58776885
|
|
1.54402500 8.02297500 0.00283074
|
|
1.54402500 8.02297500 5.04903632
|
|
4.63207500 0.89144238 2.52011029
|
|
4.63207500 4.45720120 7.58776885
|
|
3.08805000 0.00000000 0.00283074
|
|
3.08805000 0.00000019 5.04903632
|
|
3.08805000 3.56576310 2.52011029
|
|
3.08805000 1.78287620 7.58776885
|
|
4.63207500 2.67432500 0.00283074
|
|
4.63207500 2.67432500 5.04903632
|
|
4.63207500 6.24008810 2.52011029
|
|
4.63207500 9.80585120 7.58776885
|
|
3.08805000 5.34865000 0.00283074
|
|
3.08805000 5.34865000 5.04903632
|
|
3.08805000 8.91441310 2.52011029
|
|
3.08805000 7.13152620 7.58776885
|
|
4.63207500 8.02297500 0.00283074
|
|
4.63207500 8.02297500 5.04903632
|
|
7.72012500 0.89144238 2.52011029
|
|
7.72012500 4.45720120 7.58776885
|
|
6.17610000 0.00000000 0.00283074
|
|
6.17610000 0.00000019 5.04903632
|
|
6.17610000 3.56576310 2.52011029
|
|
6.17610000 1.78287620 7.58776885
|
|
7.72012500 2.67432500 0.00283074
|
|
7.72012500 2.67432500 5.04903632
|
|
7.72012500 6.24008810 2.52011029
|
|
7.72012500 9.80585120 7.58776885
|
|
6.17610000 5.34865000 0.00283074
|
|
6.17610000 5.34865000 5.04903632
|
|
6.17610000 8.91441310 2.52011029
|
|
6.17610000 7.13152620 7.58776885
|
|
7.72012500 8.02297500 0.00283074
|
|
7.72012500 8.02297500 5.04903632
|
|
10.80817500 0.89144238 2.52011029
|
|
10.80817500 4.45720120 7.58776885
|
|
9.26415000 0.00000000 0.00283074
|
|
9.26415000 0.00000019 5.04903632
|
|
9.26415000 3.56576310 2.52011029
|
|
9.26415000 1.78287620 7.58776885
|
|
10.80817500 2.67432500 0.00283074
|
|
10.80817500 2.67432500 5.04903632
|
|
10.80817500 6.24008810 2.52011029
|
|
10.80817500 9.80585120 7.58776885
|
|
9.26415000 5.34865000 0.00283074
|
|
9.26415000 5.34865000 5.04903632
|
|
9.26415000 8.91441310 2.52011029
|
|
9.26415000 7.13152620 7.58776885
|
|
10.80817500 8.02297500 0.00283074
|
|
10.80817500 8.02297500 5.04903632
|
|
1.54402500 0.89144880 4.44749311
|
|
1.54402500 4.45721190 9.46239874
|
|
0.00000000 0.00000000 1.89906527
|
|
0.00000000 0.00000112 6.94288493
|
|
0.00000000 3.56577380 4.44749311
|
|
0.00000000 1.78288690 9.46239874
|
|
1.54402500 2.67432500 1.89906527
|
|
1.54402500 2.67432500 6.94288493
|
|
1.54402500 6.24009880 4.44749311
|
|
1.54402500 9.80586190 9.46239874
|
|
0.00000000 5.34865000 1.89906527
|
|
0.00000000 5.34865000 6.94288493
|
|
0.00000000 8.91442380 4.44749311
|
|
0.00000000 7.13153690 9.46239874
|
|
1.54402500 8.02297500 1.89906527
|
|
1.54402500 8.02297500 6.94288493
|
|
4.63207500 0.89144880 4.44749311
|
|
4.63207500 4.45721190 9.46239874
|
|
3.08805000 0.00000000 1.89906527
|
|
3.08805000 0.00000112 6.94288493
|
|
3.08805000 3.56577380 4.44749311
|
|
3.08805000 1.78288690 9.46239874
|
|
4.63207500 2.67432500 1.89906527
|
|
4.63207500 2.67432500 6.94288493
|
|
4.63207500 6.24009880 4.44749311
|
|
4.63207500 9.80586190 9.46239874
|
|
3.08805000 5.34865000 1.89906527
|
|
3.08805000 5.34865000 6.94288493
|
|
3.08805000 8.91442380 4.44749311
|
|
3.08805000 7.13153690 9.46239874
|
|
4.63207500 8.02297500 1.89906527
|
|
4.63207500 8.02297500 6.94288493
|
|
7.72012500 0.89144880 4.44749311
|
|
7.72012500 4.45721190 9.46239874
|
|
6.17610000 0.00000000 1.89906527
|
|
6.17610000 0.00000112 6.94288493
|
|
6.17610000 3.56577380 4.44749311
|
|
6.17610000 1.78288690 9.46239874
|
|
7.72012500 2.67432500 1.89906527
|
|
7.72012500 2.67432500 6.94288493
|
|
7.72012500 6.24009880 4.44749311
|
|
7.72012500 9.80586190 9.46239874
|
|
6.17610000 5.34865000 1.89906527
|
|
6.17610000 5.34865000 6.94288493
|
|
6.17610000 8.91442380 4.44749311
|
|
6.17610000 7.13153690 9.46239874
|
|
7.72012500 8.02297500 1.89906527
|
|
7.72012500 8.02297500 6.94288493
|
|
10.80817500 0.89144880 4.44749311
|
|
10.80817500 4.45721190 9.46239874
|
|
9.26415000 0.00000000 1.89906527
|
|
9.26415000 0.00000112 6.94288493
|
|
9.26415000 3.56577380 4.44749311
|
|
9.26415000 1.78288690 9.46239874
|
|
10.80817500 2.67432500 1.89906527
|
|
10.80817500 2.67432500 6.94288493
|
|
10.80817500 6.24009880 4.44749311
|
|
10.80817500 9.80586190 9.46239874
|
|
9.26415000 5.34865000 1.89906527
|
|
9.26415000 5.34865000 6.94288493
|
|
9.26415000 8.91442380 4.44749311
|
|
9.26415000 7.13153690 9.46239874
|
|
10.80817500 8.02297500 1.89906527
|
|
10.80817500 8.02297500 6.94288493
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
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 0.5261: real time 9.3821
|
|
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 10021 (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 0.0745: real time 0.0746
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0883: real time 0.0886
|
|
SETDIJ: cpu time 0.0744: real time 0.0745
|
|
EDDAV: cpu time 32.7869: real time 32.9109
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.4096: real time 1.4125
|
|
MIXING: cpu time 0.0171: real time 0.0171
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.3812: real time 34.5085
|
|
|
|
eigenvalue-minimisations : 10697
|
|
total energy-change (2. order) :-0.9547197E+03 (-0.1173479E+03)
|
|
number of electron 512.0000021 magnetization
|
|
augmentation part -8.0665485 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19955E+01 rms(broyden)= 0.19953E+01
|
|
rms(prec ) = 0.22006E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.61289582
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.04519726
|
|
PAW double counting = 84126.85162392 -83048.23076507
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1103.03044593
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -954.71971951 eV
|
|
|
|
energy without entropy = -954.71971951 energy(sigma->0) = -954.71971951
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0758: real time 0.0760
|
|
SETDIJ: cpu time 0.0749: real time 0.0750
|
|
EDDAV: cpu time 32.7963: real time 32.9166
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 1.3781: real time 1.3794
|
|
MIXING: cpu time 0.0274: real time 0.0275
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.3576: real time 34.4796
|
|
|
|
eigenvalue-minimisations : 10726
|
|
total energy-change (2. order) :-0.9512061E+01 (-0.1332435E+02)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.7913524 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15142E+01 rms(broyden)= 0.15141E+01
|
|
rms(prec ) = 0.15759E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.2023
|
|
1.2023
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2039.77453446
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.70730699
|
|
PAW double counting = 79917.33146470 -78838.53994487
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1075.84725254
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.23178083 eV
|
|
|
|
energy without entropy = -964.23178083 energy(sigma->0) = -964.23178083
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0757: real time 0.0759
|
|
SETDIJ: cpu time 0.0744: real time 0.0745
|
|
EDDAV: cpu time 35.2783: real time 35.3954
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 1.3903: real time 1.3932
|
|
MIXING: cpu time 0.0190: real time 0.0191
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.8430: real time 36.9633
|
|
|
|
eigenvalue-minimisations : 11695
|
|
total energy-change (2. order) : 0.4302828E+00 (-0.6132084E+00)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8507479 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.79410E+00 rms(broyden)= 0.79409E+00
|
|
rms(prec ) = 0.79764E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7658
|
|
0.9522 2.5795
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2054.65695167
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.80327797
|
|
PAW double counting = 73246.24198679 -72167.74001334
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1090.35352794
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.80149802 eV
|
|
|
|
energy without entropy = -963.80149802 energy(sigma->0) = -963.80149802
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0763
|
|
SETDIJ: cpu time 0.0751: real time 0.0753
|
|
EDDAV: cpu time 33.4407: real time 33.5675
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3925: real time 1.3955
|
|
MIXING: cpu time 0.0184: real time 0.0185
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.0081: real time 35.1383
|
|
|
|
eigenvalue-minimisations : 10880
|
|
total energy-change (2. order) :-0.1885323E+00 (-0.2293620E+00)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.9263152 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.23074E+00 rms(broyden)= 0.23069E+00
|
|
rms(prec ) = 0.25293E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5689
|
|
2.6353 1.0357 1.0357
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2062.56292478
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.39255269
|
|
PAW double counting = 67210.30584342 -66132.07416303
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.75198715
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.99003027 eV
|
|
|
|
energy without entropy = -963.99003027 energy(sigma->0) = -963.99003027
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0760: real time 0.0762
|
|
SETDIJ: cpu time 0.0754: real time 0.0755
|
|
EDDAV: cpu time 33.0672: real time 33.1969
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3871: real time 1.3899
|
|
MIXING: cpu time 0.0192: real time 0.0192
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.6300: real time 34.7629
|
|
|
|
eigenvalue-minimisations : 10744
|
|
total energy-change (2. order) : 0.5123273E-01 (-0.2771926E-01)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8807410 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11524E+00 rms(broyden)= 0.11524E+00
|
|
rms(prec ) = 0.11946E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5588
|
|
2.6594 0.9232 1.3264 1.3264
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.26417721
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.05538424
|
|
PAW double counting = 65918.95393582 -64840.74771560
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.86710093
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93879755 eV
|
|
|
|
energy without entropy = -963.93879755 energy(sigma->0) = -963.93879755
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0760: real time 0.0762
|
|
SETDIJ: cpu time 0.0752: real time 0.0754
|
|
EDDAV: cpu time 32.3879: real time 32.5151
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3841: real time 1.3866
|
|
MIXING: cpu time 0.0193: real time 0.0193
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.9478: real time 34.0779
|
|
|
|
eigenvalue-minimisations : 10440
|
|
total energy-change (2. order) :-0.1041951E-02 (-0.7682029E-02)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8857038 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35824E-01 rms(broyden)= 0.35810E-01
|
|
rms(prec ) = 0.38217E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4922
|
|
2.5812 1.0694 1.0694 1.3704 1.3704
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2059.02611841
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.10769504
|
|
PAW double counting = 65899.59882954 -64821.39103788
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.57411794
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93983950 eV
|
|
|
|
energy without entropy = -963.93983950 energy(sigma->0) = -963.93983950
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0759: real time 0.0761
|
|
SETDIJ: cpu time 0.0745: real time 0.0746
|
|
EDDAV: cpu time 32.8985: real time 33.0240
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3825: real time 1.3851
|
|
MIXING: cpu time 0.0196: real time 0.0196
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.4561: real time 34.5846
|
|
|
|
eigenvalue-minimisations : 10608
|
|
total energy-change (2. order) : 0.1089139E-02 (-0.4276617E-03)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8836160 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14980E-01 rms(broyden)= 0.14979E-01
|
|
rms(prec ) = 0.15444E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5047
|
|
2.6315 1.9335 1.2772 1.2772 0.8667 1.0420
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.78757337
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09059032
|
|
PAW double counting = 65904.98941928 -64826.77561439
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.34775352
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875036 eV
|
|
|
|
energy without entropy = -963.93875036 energy(sigma->0) = -963.93875036
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0762
|
|
SETDIJ: cpu time 0.0747: real time 0.0749
|
|
EDDAV: cpu time 35.9367: real time 36.0557
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3902: real time 1.3929
|
|
MIXING: cpu time 0.0200: real time 0.0200
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.5029: real time 37.6249
|
|
|
|
eigenvalue-minimisations : 11872
|
|
total energy-change (2. order) :-0.2937388E-04 (-0.1131361E-03)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837645 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.44506E-02 rms(broyden)= 0.44501E-02
|
|
rms(prec ) = 0.50735E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4298
|
|
2.5599 1.8707 1.2718 1.2718 1.0295 1.0023 1.0023
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.86458117
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09612875
|
|
PAW double counting = 65876.70384310 -64798.48851413
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.41766945
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93877973 eV
|
|
|
|
energy without entropy = -963.93877973 energy(sigma->0) = -963.93877973
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0760: real time 0.0762
|
|
SETDIJ: cpu time 0.0750: real time 0.0751
|
|
EDDAV: cpu time 36.3976: real time 36.5690
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3893: real time 1.3917
|
|
MIXING: cpu time 0.0209: real time 0.0210
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.9640: real time 38.1382
|
|
|
|
eigenvalue-minimisations : 12096
|
|
total energy-change (2. order) : 0.2930373E-04 (-0.1578547E-04)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8836103 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.29680E-02 rms(broyden)= 0.29679E-02
|
|
rms(prec ) = 0.31510E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4263
|
|
2.5686 2.1839 1.2907 1.2907 1.1370 1.1370 1.0042 0.7987
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.85617630
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09562987
|
|
PAW double counting = 65893.28494834 -64815.06854317
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.40871656
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875043 eV
|
|
|
|
energy without entropy = -963.93875043 energy(sigma->0) = -963.93875043
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0762
|
|
SETDIJ: cpu time 0.0745: real time 0.0746
|
|
EDDAV: cpu time 32.9033: real time 33.0183
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3835: real time 1.3858
|
|
MIXING: cpu time 0.0215: real time 0.0216
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.4640: real time 34.5816
|
|
|
|
eigenvalue-minimisations : 10592
|
|
total energy-change (2. order) : 0.1768228E-06 (-0.5057796E-05)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837864 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.99630E-03 rms(broyden)= 0.99599E-03
|
|
rms(prec ) = 0.10871E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4489
|
|
2.5091 2.1726 1.5840 1.5840 1.1097 1.1097 0.8914 1.0397 1.0397
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88810510
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09811773
|
|
PAW double counting = 65890.96679591 -64812.75001042
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43777734
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875025 eV
|
|
|
|
energy without entropy = -963.93875025 energy(sigma->0) = -963.93875025
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0763: real time 0.0766
|
|
SETDIJ: cpu time 0.0758: real time 0.0759
|
|
EDDAV: cpu time 35.1746: real time 35.2941
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3978: real time 1.4003
|
|
MIXING: cpu time 0.0218: real time 0.0218
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.7515: real time 36.8739
|
|
|
|
eigenvalue-minimisations : 11535
|
|
total energy-change (2. order) :-0.1002247E-06 (-0.2363472E-06)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837635 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46267E-03 rms(broyden)= 0.46262E-03
|
|
rms(prec ) = 0.52406E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5261
|
|
2.9729 2.6098 2.0145 1.1969 1.1969 1.1593 1.1593 1.1496 0.9401 0.8619
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88189955
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09774382
|
|
PAW double counting = 65892.08361291 -64813.86668143
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43179962
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875035 eV
|
|
|
|
energy without entropy = -963.93875035 energy(sigma->0) = -963.93875035
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0782: real time 0.0784
|
|
SETDIJ: cpu time 0.0744: real time 0.0745
|
|
EDDAV: cpu time 38.6928: real time 38.7941
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 1.4047: real time 1.4058
|
|
MIXING: cpu time 0.0337: real time 0.0338
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.2891: real time 40.3918
|
|
|
|
eigenvalue-minimisations : 13054
|
|
total energy-change (2. order) : 0.1394858E-06 (-0.2176989E-06)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837696 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11056E-03 rms(broyden)= 0.11049E-03
|
|
rms(prec ) = 0.12163E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4729
|
|
2.7017 2.6225 1.6783 1.6783 1.2071 1.2071 1.1920 1.0806 1.0806 0.8769
|
|
0.8769
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88559564
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09805472
|
|
PAW double counting = 65891.42780729 -64813.21081751
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43512665
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875021 eV
|
|
|
|
energy without entropy = -963.93875021 energy(sigma->0) = -963.93875021
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0760: real time 0.0761
|
|
SETDIJ: cpu time 0.0742: real time 0.0742
|
|
EDDAV: cpu time 32.1036: real time 32.1788
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3986: real time 1.3997
|
|
MIXING: cpu time 0.0229: real time 0.0230
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.6805: real time 33.7570
|
|
|
|
eigenvalue-minimisations : 10248
|
|
total energy-change (2. order) : 0.1387070E-07 (-0.6778759E-07)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837925 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10088E-03 rms(broyden)= 0.10086E-03
|
|
rms(prec ) = 0.10606E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5023
|
|
3.0143 2.5641 2.1690 1.5134 1.5134 1.1502 1.1502 1.1158 1.1158 0.9350
|
|
0.9350 0.8513
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88868973
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09827316
|
|
PAW double counting = 65891.20315864 -64812.98618672
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43802018
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875020 eV
|
|
|
|
energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0761
|
|
SETDIJ: cpu time 0.0742: real time 0.0742
|
|
EDDAV: cpu time 33.2015: real time 33.2801
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3889: real time 1.3902
|
|
MIXING: cpu time 0.0340: real time 0.0341
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.7799: real time 34.8599
|
|
|
|
eigenvalue-minimisations : 10710
|
|
total energy-change (2. order) : 0.6273240E-09 (-0.1914668E-08)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837943 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62100E-04 rms(broyden)= 0.62099E-04
|
|
rms(prec ) = 0.67323E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4998
|
|
2.8931 2.4937 2.4212 1.8191 1.1914 1.1914 1.2077 1.2077 1.2825 1.0574
|
|
1.0131 0.8784 0.8414
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88848282
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09825009
|
|
PAW double counting = 65891.19907379 -64812.98211082
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43784530
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875020 eV
|
|
|
|
energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0761
|
|
SETDIJ: cpu time 0.0741: real time 0.0741
|
|
EDDAV: cpu time 32.4280: real time 32.5042
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 1.4080: real time 1.4092
|
|
MIXING: cpu time 0.0281: real time 0.0282
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.0197: real time 34.0972
|
|
|
|
eigenvalue-minimisations : 10406
|
|
total energy-change (2. order) :-0.1070248E-08 (-0.9465597E-09)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837928 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.33129E-04 rms(broyden)= 0.33128E-04
|
|
rms(prec ) = 0.36317E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4775
|
|
2.9733 2.5294 2.1493 2.1493 1.1761 1.1761 1.2479 1.2479 1.3619 1.0497
|
|
1.0497 0.9525 0.8440 0.7782
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88815923
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09821987
|
|
PAW double counting = 65891.16382876 -64812.94687149
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43755762
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875020 eV
|
|
|
|
energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0764: real time 0.0765
|
|
SETDIJ: cpu time 0.0762: real time 0.0763
|
|
EDDAV: cpu time 30.2456: real time 30.2943
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3924: real time 1.3935
|
|
MIXING: cpu time 0.0257: real time 0.0257
|
|
--------------------------------------------
|
|
LOOP: cpu time 31.8216: real time 31.8716
|
|
|
|
eigenvalue-minimisations : 9456
|
|
total energy-change (2. order) : 0.4306457E-08 (-0.5969412E-09)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837944 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.96298E-05 rms(broyden)= 0.96252E-05
|
|
rms(prec ) = 0.10212E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4566
|
|
2.8951 2.5843 1.8882 1.8882 1.5725 1.3190 1.3190 1.1590 1.1590 1.1970
|
|
1.1783 1.0448 0.9065 0.9065 0.8321
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88833016
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09823152
|
|
PAW double counting = 65891.16093166 -64812.94397432
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43771683
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875019 eV
|
|
|
|
energy without entropy = -963.93875019 energy(sigma->0) = -963.93875019
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0784: real time 0.0784
|
|
SETDIJ: cpu time 0.0742: real time 0.0743
|
|
EDDAV: cpu time 21.5766: real time 21.6423
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.4016: real time 1.4030
|
|
MIXING: cpu time 0.0404: real time 0.0405
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.1764: real time 23.2437
|
|
|
|
eigenvalue-minimisations : 5751
|
|
total energy-change (2. order) :-0.6407390E-08 (-0.8838155E-10)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837929 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.60302E-05 rms(broyden)= 0.60296E-05
|
|
rms(prec ) = 0.66041E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5036
|
|
3.1157 2.6643 2.3113 2.1118 2.1118 1.1726 1.1726 1.2220 1.2220 1.2945
|
|
1.0333 1.0333 0.9373 0.9373 0.8154 0.9022
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88804727
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09821087
|
|
PAW double counting = 65891.17011122 -64812.95315411
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43745481
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875020 eV
|
|
|
|
energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0763: real time 0.0764
|
|
SETDIJ: cpu time 0.0746: real time 0.0747
|
|
EDDAV: cpu time 21.4184: real time 21.4575
|
|
DOS: cpu time 0.0053: real time 0.0054
|
|
CHARGE: cpu time 1.4168: real time 1.4431
|
|
MIXING: cpu time 0.0604: real time 0.0604
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.0518: real time 23.1175
|
|
|
|
eigenvalue-minimisations : 5687
|
|
total energy-change (2. order) :-0.2130946E-08 (-0.3396706E-10)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837917 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27170E-05 rms(broyden)= 0.27166E-05
|
|
rms(prec ) = 0.28958E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4476
|
|
3.1177 2.5795 2.1940 2.1940 1.9777 1.3013 1.1830 1.1830 1.1805 1.1805
|
|
1.0704 1.0704 0.9829 0.9829 0.8817 0.8301 0.7000
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88795868
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09820353
|
|
PAW double counting = 65891.16908716 -64812.95213096
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43737447
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875020 eV
|
|
|
|
energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 19) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0778: real time 0.0779
|
|
SETDIJ: cpu time 0.0774: real time 0.0774
|
|
EDDAV: cpu time 21.3252: real time 21.3485
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3816: real time 1.3828
|
|
MIXING: cpu time 0.0284: real time 0.0284
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.8955: real time 22.9202
|
|
|
|
eigenvalue-minimisations : 5638
|
|
total energy-change (2. order) : 0.1492481E-08 (-0.2462807E-10)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837917 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32458E-05 rms(broyden)= 0.32454E-05
|
|
rms(prec ) = 0.35660E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4326
|
|
3.0890 2.5452 2.3757 1.7705 1.7705 1.3327 1.3327 1.4103 1.4103 1.2011
|
|
1.2011 1.1223 1.1223 0.9380 0.8835 0.8184 0.7313 0.7313
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88801926
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09820817
|
|
PAW double counting = 65891.16761942 -64812.95066317
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43743036
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875020 eV
|
|
|
|
energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 20) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0762
|
|
SETDIJ: cpu time 0.0744: real time 0.0745
|
|
EDDAV: cpu time 21.0966: real time 21.1609
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.3884: real time 1.3896
|
|
MIXING: cpu time 0.0291: real time 0.0292
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.6698: real time 22.7355
|
|
|
|
eigenvalue-minimisations : 5560
|
|
total energy-change (2. order) : 0.1407898E-08 (-0.7508658E-11)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837919 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14409E-05 rms(broyden)= 0.14409E-05
|
|
rms(prec ) = 0.17037E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4525
|
|
3.1601 2.6209 2.2410 2.0295 2.0295 1.5854 1.5854 1.1917 1.1917 1.2813
|
|
1.2813 1.1733 1.1733 0.9944 0.8688 0.8688 0.8686 0.8127 0.6388
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88806370
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09821168
|
|
PAW double counting = 65891.16894957 -64812.95199341
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43747139
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875020 eV
|
|
|
|
energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 21) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0762
|
|
SETDIJ: cpu time 0.0741: real time 0.0742
|
|
EDDAV: cpu time 21.0134: real time 21.0370
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.1688: real time 21.1926
|
|
|
|
eigenvalue-minimisations : 5503
|
|
total energy-change (2. order) : 0.1562057E-09 (-0.6999308E-11)
|
|
number of electron 512.0000020 magnetization
|
|
augmentation part -7.8837919 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.34312326
|
|
-Hartree energ DENC = -2058.88806220
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09821173
|
|
PAW double counting = 65891.17100822 -64812.95405204
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.43746982
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875020 eV
|
|
|
|
energy without entropy = -963.93875020 energy(sigma->0) = -963.93875020
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.6382 2 -80.3947 3 -80.5470 4 -80.4039 5 -80.6382
|
|
6 -80.3947 7 -80.5470 8 -80.4039 9 -80.6382 10 -80.3947
|
|
11 -80.5470 12 -80.4039 13 -80.6382 14 -80.3947 15 -80.5470
|
|
16 -80.4039 17 -80.6382 18 -80.3947 19 -80.5470 20 -80.4039
|
|
21 -80.6382 22 -80.3947 23 -80.5470 24 -80.4039 25 -80.6382
|
|
26 -80.3947 27 -80.5470 28 -80.4039 29 -80.6382 30 -80.3947
|
|
31 -80.5470 32 -80.4039 33 -80.6382 34 -80.3947 35 -80.5470
|
|
36 -80.4039 37 -80.6382 38 -80.3947 39 -80.5470 40 -80.4039
|
|
41 -80.6382 42 -80.3947 43 -80.5470 44 -80.4039 45 -80.6382
|
|
46 -80.3947 47 -80.5470 48 -80.4039 49 -80.6382 50 -80.3947
|
|
51 -80.5470 52 -80.4039 53 -80.6382 54 -80.3947 55 -80.5470
|
|
56 -80.4039 57 -80.6382 58 -80.3947 59 -80.5470 60 -80.4039
|
|
61 -80.6382 62 -80.3947 63 -80.5470 64 -80.4039 65 -44.8884
|
|
66 -44.9185 67 -45.1028 68 -44.8245 69 -44.8884 70 -44.9185
|
|
71 -45.1028 72 -44.8245 73 -44.8884 74 -44.9185 75 -45.1028
|
|
76 -44.8245 77 -44.8884 78 -44.9185 79 -45.1028 80 -44.8245
|
|
81 -44.8884 82 -44.9185 83 -45.1028 84 -44.8245 85 -44.8884
|
|
86 -44.9185 87 -45.1028 88 -44.8245 89 -44.8884 90 -44.9185
|
|
91 -45.1028 92 -44.8245 93 -44.8884 94 -44.9185 95 -45.1028
|
|
96 -44.8245 97 -44.8884 98 -44.9185 99 -45.1028 100 -44.8245
|
|
101 -44.8884 102 -44.9185 103 -45.1028 104 -44.8245 105 -44.8884
|
|
106 -44.9185 107 -45.1028 108 -44.8245 109 -44.8884 110 -44.9185
|
|
111 -45.1028 112 -44.8245 113 -44.8884 114 -44.9185 115 -45.1028
|
|
116 -44.8245 117 -44.8884 118 -44.9185 119 -45.1028 120 -44.8245
|
|
121 -44.8884 122 -44.9185 123 -45.1028 124 -44.8245 125 -44.8884
|
|
126 -44.9185 127 -45.1028 128 -44.8245
|
|
|
|
|
|
|
|
E-fermi : 9.0183 XC(G=0): -11.3153 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0183495944
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3449 2.00000
|
|
2 -6.5469 2.00000
|
|
3 -6.5469 2.00000
|
|
4 -6.2873 2.00000
|
|
5 -6.2873 2.00000
|
|
6 -6.1700 2.00000
|
|
7 -6.1323 2.00000
|
|
8 -5.5296 2.00000
|
|
9 -5.5296 2.00000
|
|
10 -5.5296 2.00000
|
|
11 -5.5296 2.00000
|
|
12 -5.4032 2.00000
|
|
13 -5.4032 2.00000
|
|
14 -5.3605 2.00000
|
|
15 -5.3605 2.00000
|
|
16 -5.1571 2.00000
|
|
17 -5.1571 2.00000
|
|
18 -5.1121 2.00000
|
|
19 -5.1121 2.00000
|
|
20 -4.4514 2.00000
|
|
21 -4.4514 2.00000
|
|
22 -4.4514 2.00000
|
|
23 -4.4514 2.00000
|
|
24 -4.3980 2.00000
|
|
25 -4.3980 2.00000
|
|
26 -4.3980 2.00000
|
|
27 -4.3980 2.00000
|
|
28 -4.3654 2.00000
|
|
29 -4.3654 2.00000
|
|
30 -3.9665 2.00000
|
|
31 -3.9665 2.00000
|
|
32 -3.9665 2.00000
|
|
33 -3.7990 2.00000
|
|
34 -3.4447 2.00000
|
|
35 -3.4447 2.00000
|
|
36 -3.4210 2.00000
|
|
37 -3.4210 2.00000
|
|
38 -3.4210 2.00000
|
|
39 -3.3755 2.00000
|
|
40 -3.3755 2.00000
|
|
41 -3.3105 2.00000
|
|
42 -3.3105 2.00000
|
|
43 -3.1706 2.00000
|
|
44 -3.1706 2.00000
|
|
45 -3.1706 2.00000
|
|
46 -3.1477 2.00000
|
|
47 -3.1477 2.00000
|
|
48 -2.9539 2.00000
|
|
49 -2.9539 2.00000
|
|
50 -2.9050 2.00000
|
|
51 -2.9050 2.00000
|
|
52 -2.7426 2.00000
|
|
53 -2.7426 2.00000
|
|
54 -2.4635 2.00000
|
|
55 -2.4635 2.00000
|
|
56 -2.4635 2.00000
|
|
57 -2.4635 2.00000
|
|
58 -2.4297 2.00000
|
|
59 -2.4297 2.00000
|
|
60 -2.4296 2.00000
|
|
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194 5.6431 2.00000
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195 5.6574 2.00000
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211 6.0792 2.00000
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212 6.1522 2.00000
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260 10.6701 0.00000
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264 11.3346 0.00000
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265 11.3653 0.00000
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145 4.1192 2.00000
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146 4.1445 2.00000
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155 4.3384 2.00000
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157 4.4026 2.00000
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162 4.5451 2.00000
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163 4.6462 2.00000
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168 4.7030 2.00000
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177 5.0137 2.00000
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178 5.0505 2.00000
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179 5.0505 2.00000
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183 5.2603 2.00000
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184 5.2603 2.00000
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186 5.2992 2.00000
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188 5.4892 2.00000
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189 5.4892 2.00000
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190 5.5293 2.00000
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191 5.5293 2.00000
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193 5.5739 2.00000
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194 5.6453 2.00000
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195 5.7159 2.00000
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196 5.7159 2.00000
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198 5.7858 2.00000
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199 5.8609 2.00000
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201 5.9676 2.00000
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202 5.9676 2.00000
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203 6.0054 2.00000
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204 6.0055 2.00000
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205 6.0055 2.00000
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206 6.0298 2.00000
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207 6.0300 2.00000
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208 6.1100 2.00000
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209 6.1100 2.00000
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210 6.1513 2.00000
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211 6.1513 2.00000
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212 6.2196 2.00000
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213 6.2196 2.00000
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215 6.2506 2.00000
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216 6.2506 2.00000
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217 6.2602 2.00000
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226 6.5752 2.00000
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227 6.6304 2.00000
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228 6.6304 2.00000
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230 6.6620 2.00000
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232 6.7806 2.00000
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233 6.7806 2.00000
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234 6.9153 2.00000
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235 6.9155 2.00000
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238 6.9509 2.00000
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239 6.9509 2.00000
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240 7.0155 2.00000
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241 7.0155 2.00000
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242 7.0934 2.00000
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243 7.1280 2.00000
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244 7.1280 2.00000
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245 7.1300 2.00000
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248 7.3014 2.00000
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249 7.3871 2.00000
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250 7.3872 2.00000
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252 7.4451 2.00000
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253 7.7111 2.00000
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254 7.7111 2.00000
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255 8.0293 2.00000
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256 8.0293 2.00000
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257 10.5337 0.00000
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258 10.5338 0.00000
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259 10.5338 0.00000
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260 10.7148 0.00000
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261 10.7148 0.00000
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262 10.7148 0.00000
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263 11.4638 0.00000
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264 11.4638 0.00000
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265 11.6380 0.00000
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266 11.6380 0.00000
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267 11.8432 0.00000
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268 11.8432 0.00000
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269 11.8696 0.00000
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270 11.9066 0.00000
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271 12.0453 0.00000
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272 12.0453 0.00000
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273 12.0453 0.00000
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274 12.0859 0.00000
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275 12.0859 0.00000
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276 12.1303 0.00000
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277 12.1543 0.00000
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278 12.1543 0.00000
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279 12.1582 0.00000
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280 12.1950 0.00000
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281 12.1950 0.00000
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282 12.3345 0.00000
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283 12.3345 0.00000
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285 12.3826 0.00000
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286 12.6773 0.00000
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287 12.6773 0.00000
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288 12.6773 0.00000
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291 13.1641 0.00000
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292 13.1859 0.00000
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293 13.1859 0.00000
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294 13.3475 0.00000
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296 13.3606 0.00000
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297 13.3623 0.00000
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298 13.3844 0.00000
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302 13.4809 0.00000
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303 13.6961 0.00000
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304 13.6961 0.00000
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305 13.7056 0.00000
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309 13.9123 0.00000
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k-point 7 : 0.3333 0.0000 0.3333
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k-point 8 : -0.3333 0.0000 0.3333
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54 -2.6852 2.00000
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60 -2.5488 2.00000
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61 -2.5046 2.00000
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62 -2.4782 2.00000
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63 -2.4729 2.00000
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65 -0.1148 2.00000
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66 -0.1034 2.00000
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68 0.1123 2.00000
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69 0.1615 2.00000
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74 0.5081 2.00000
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75 0.5360 2.00000
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80 0.7683 2.00000
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107 2.0335 2.00000
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108 2.0713 2.00000
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114 2.4338 2.00000
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116 2.4512 2.00000
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128 3.2968 2.00000
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130 3.3740 2.00000
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132 3.3741 2.00000
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133 3.4040 2.00000
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134 3.4809 2.00000
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135 3.5005 2.00000
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136 3.5412 2.00000
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137 3.7504 2.00000
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138 3.8004 2.00000
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140 3.8561 2.00000
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141 3.8816 2.00000
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142 3.8816 2.00000
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144 3.9924 2.00000
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145 4.0205 2.00000
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146 4.0785 2.00000
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160 4.5014 2.00000
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161 4.6067 2.00000
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162 4.6690 2.00000
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163 4.6698 2.00000
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170 4.9788 2.00000
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171 5.0061 2.00000
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177 5.1733 2.00000
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178 5.1812 2.00000
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183 5.3791 2.00000
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203 5.7989 2.00000
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204 5.8807 2.00000
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205 5.9487 2.00000
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206 6.0599 2.00000
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207 6.1050 2.00000
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208 6.1247 2.00000
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209 6.1546 2.00000
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210 6.1555 2.00000
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211 6.1625 2.00000
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212 6.1625 2.00000
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213 6.1625 2.00000
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214 6.1710 2.00000
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215 6.2107 2.00000
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216 6.2160 2.00000
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226 6.5426 2.00000
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242 6.9489 2.00000
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243 7.0392 2.00000
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255 7.8001 2.00000
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256 7.9535 2.00000
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|
257 10.7106 0.00000
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|
258 10.7779 0.00000
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|
259 10.9056 0.00000
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|
260 10.9534 0.00000
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|
261 10.9604 0.00000
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|
262 11.1868 0.00000
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|
263 11.2583 0.00000
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|
264 11.3518 0.00000
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|
265 11.3796 0.00000
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266 11.4343 0.00000
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267 11.4785 0.00000
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268 11.4992 0.00000
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|
269 11.5320 0.00000
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|
270 11.5740 0.00000
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271 11.7264 0.00000
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|
272 11.7310 0.00000
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|
273 12.2585 0.00000
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|
274 12.2718 0.00000
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|
275 12.3211 0.00000
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|
276 12.3713 0.00000
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|
277 12.3940 0.00000
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|
278 12.5348 0.00000
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|
279 12.5377 0.00000
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280 12.5769 0.00000
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|
281 12.7267 0.00000
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|
282 12.7970 0.00000
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|
283 12.8123 0.00000
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284 12.8219 0.00000
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285 12.8298 0.00000
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|
286 12.8395 0.00000
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|
287 12.8648 0.00000
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288 12.8648 0.00000
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289 12.8648 0.00000
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|
290 13.0129 0.00000
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|
291 13.1647 0.00000
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|
292 13.1647 0.00000
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|
293 13.1648 0.00000
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294 13.2007 0.00000
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295 13.2007 0.00000
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296 13.2007 0.00000
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|
297 13.2786 0.00000
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|
298 13.2865 0.00000
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299 13.2918 0.00000
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300 13.4643 0.00000
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301 13.5991 0.00000
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302 13.6006 0.00000
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303 13.6155 0.00000
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304 13.6338 0.00000
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305 13.6733 0.00000
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306 13.7251 0.00000
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307 13.7475 0.00000
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308 13.7637 0.00000
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|
309 13.7866 0.00000
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310 13.9061 0.00000
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|
311 13.9307 0.00000
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312 13.9950 0.00000
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313 14.0045 0.00000
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314 14.0511 0.00000
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315 14.0656 0.00000
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316 14.1476 0.00000
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319 14.3127 0.00000
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|
320 14.4634 0.00000
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|
321 14.5280 0.00000
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k-point 9 : 0.0000 0.3333 0.3333
|
|
band No. band energies occupation
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221 6.4190 2.00000
|
|
222 6.4399 2.00000
|
|
223 6.4447 2.00000
|
|
224 6.5112 2.00000
|
|
225 6.5130 2.00000
|
|
226 6.5146 2.00000
|
|
227 6.5230 2.00000
|
|
228 6.5267 2.00000
|
|
229 6.5280 2.00000
|
|
230 6.5666 2.00000
|
|
231 6.6133 2.00000
|
|
232 6.6281 2.00000
|
|
233 6.6546 2.00000
|
|
234 6.6647 2.00000
|
|
235 6.7473 2.00000
|
|
236 6.7538 2.00000
|
|
237 6.8016 2.00000
|
|
238 6.8390 2.00000
|
|
239 6.8437 2.00000
|
|
240 6.8522 2.00000
|
|
241 6.9166 2.00000
|
|
242 6.9772 2.00000
|
|
243 7.0202 2.00000
|
|
244 7.0732 2.00000
|
|
245 7.0760 2.00000
|
|
246 7.1380 2.00000
|
|
247 7.1543 2.00000
|
|
248 7.3012 2.00000
|
|
249 7.3848 2.00000
|
|
250 7.4132 2.00000
|
|
251 7.4329 2.00000
|
|
252 7.4502 2.00000
|
|
253 7.5147 2.00000
|
|
254 7.6501 2.00000
|
|
255 7.7200 2.00000
|
|
256 7.8498 2.00000
|
|
257 10.8481 0.00000
|
|
258 11.0949 0.00000
|
|
259 11.1272 0.00000
|
|
260 11.1470 0.00000
|
|
261 11.2578 0.00000
|
|
262 11.3100 0.00000
|
|
263 11.3847 0.00000
|
|
264 11.5087 0.00000
|
|
265 11.5146 0.00000
|
|
266 11.5413 0.00000
|
|
267 11.5704 0.00000
|
|
268 11.6291 0.00000
|
|
269 11.6291 0.00000
|
|
270 11.6982 0.00000
|
|
271 11.7368 0.00000
|
|
272 11.8085 0.00000
|
|
273 11.8403 0.00000
|
|
274 11.9628 0.00000
|
|
275 11.9628 0.00000
|
|
276 11.9738 0.00000
|
|
277 12.0405 0.00000
|
|
278 12.1194 0.00000
|
|
279 12.1990 0.00000
|
|
280 12.4338 0.00000
|
|
281 12.4501 0.00000
|
|
282 12.6496 0.00000
|
|
283 12.7024 0.00000
|
|
284 12.7750 0.00000
|
|
285 12.8727 0.00000
|
|
286 12.9337 0.00000
|
|
287 13.0222 0.00000
|
|
288 13.0283 0.00000
|
|
289 13.0323 0.00000
|
|
290 13.0648 0.00000
|
|
291 13.1157 0.00000
|
|
292 13.1316 0.00000
|
|
293 13.1936 0.00000
|
|
294 13.2233 0.00000
|
|
295 13.2233 0.00000
|
|
296 13.2654 0.00000
|
|
297 13.2809 0.00000
|
|
298 13.3131 0.00000
|
|
299 13.3249 0.00000
|
|
300 13.4644 0.00000
|
|
301 13.5881 0.00000
|
|
302 13.5934 0.00000
|
|
303 13.6236 0.00000
|
|
304 13.6685 0.00000
|
|
305 13.6879 0.00000
|
|
306 13.7040 0.00000
|
|
307 13.8080 0.00000
|
|
308 13.8347 0.00000
|
|
309 13.8803 0.00000
|
|
310 13.8923 0.00000
|
|
311 13.8923 0.00000
|
|
312 13.9077 0.00000
|
|
313 13.9100 0.00000
|
|
314 14.0280 0.00000
|
|
315 14.0348 0.00000
|
|
316 14.0472 0.00000
|
|
317 14.0549 0.00000
|
|
318 14.1259 0.00000
|
|
319 14.2796 0.00000
|
|
320 14.2802 0.00000
|
|
321 14.4092 0.00000
|
|
|
|
k-point 14 : 0.3333 -0.3333 -0.3333
|
|
band No. band energies occupation
|
|
1 -7.0066 2.00000
|
|
2 -6.7409 2.00000
|
|
3 -6.6529 2.00000
|
|
4 -6.5894 2.00000
|
|
5 -6.3912 2.00000
|
|
6 -6.3265 2.00000
|
|
7 -6.2395 2.00000
|
|
8 -5.9810 2.00000
|
|
9 -5.7113 2.00000
|
|
10 -5.3855 2.00000
|
|
11 -5.3116 2.00000
|
|
12 -5.3031 2.00000
|
|
13 -5.0980 2.00000
|
|
14 -5.0605 2.00000
|
|
15 -4.9943 2.00000
|
|
16 -4.9863 2.00000
|
|
17 -4.9136 2.00000
|
|
18 -4.8502 2.00000
|
|
19 -4.7685 2.00000
|
|
20 -4.6965 2.00000
|
|
21 -4.6765 2.00000
|
|
22 -4.6041 2.00000
|
|
23 -4.5277 2.00000
|
|
24 -4.4160 2.00000
|
|
25 -4.3325 2.00000
|
|
26 -4.1890 2.00000
|
|
27 -4.1890 2.00000
|
|
28 -4.1445 2.00000
|
|
29 -4.0615 2.00000
|
|
30 -3.9216 2.00000
|
|
31 -3.9114 2.00000
|
|
32 -3.8434 2.00000
|
|
33 -3.8434 2.00000
|
|
34 -3.8351 2.00000
|
|
35 -3.7802 2.00000
|
|
36 -3.6490 2.00000
|
|
37 -3.6122 2.00000
|
|
38 -3.5791 2.00000
|
|
39 -3.5031 2.00000
|
|
40 -3.4953 2.00000
|
|
41 -3.4516 2.00000
|
|
42 -3.3795 2.00000
|
|
43 -3.3308 2.00000
|
|
44 -3.2322 2.00000
|
|
45 -3.1854 2.00000
|
|
46 -3.1459 2.00000
|
|
47 -3.0710 2.00000
|
|
48 -2.9972 2.00000
|
|
49 -2.8529 2.00000
|
|
50 -2.8415 2.00000
|
|
51 -2.8415 2.00000
|
|
52 -2.8345 2.00000
|
|
53 -2.7942 2.00000
|
|
54 -2.6953 2.00000
|
|
55 -2.6340 2.00000
|
|
56 -2.6032 2.00000
|
|
57 -2.5915 2.00000
|
|
58 -2.5323 2.00000
|
|
59 -2.4829 2.00000
|
|
60 -2.4497 2.00000
|
|
61 -2.4169 2.00000
|
|
62 -2.3960 2.00000
|
|
63 -2.3514 2.00000
|
|
64 -2.3514 2.00000
|
|
65 -0.0454 2.00000
|
|
66 0.0948 2.00000
|
|
67 0.2419 2.00000
|
|
68 0.2914 2.00000
|
|
69 0.2914 2.00000
|
|
70 0.2920 2.00000
|
|
71 0.3221 2.00000
|
|
72 0.4358 2.00000
|
|
73 0.4755 2.00000
|
|
74 0.4823 2.00000
|
|
75 0.5081 2.00000
|
|
76 0.5574 2.00000
|
|
77 0.6302 2.00000
|
|
78 0.6443 2.00000
|
|
79 0.6500 2.00000
|
|
80 0.6500 2.00000
|
|
81 0.7104 2.00000
|
|
82 0.7899 2.00000
|
|
83 0.8230 2.00000
|
|
84 0.8792 2.00000
|
|
85 0.8892 2.00000
|
|
86 0.9197 2.00000
|
|
87 0.9964 2.00000
|
|
88 1.0177 2.00000
|
|
89 1.0424 2.00000
|
|
90 1.0790 2.00000
|
|
91 1.1264 2.00000
|
|
92 1.1367 2.00000
|
|
93 1.2182 2.00000
|
|
94 1.2182 2.00000
|
|
95 1.2342 2.00000
|
|
96 1.2784 2.00000
|
|
97 1.2864 2.00000
|
|
98 1.2886 2.00000
|
|
99 1.2996 2.00000
|
|
100 1.3559 2.00000
|
|
101 1.3672 2.00000
|
|
102 1.7652 2.00000
|
|
103 1.8535 2.00000
|
|
104 1.8535 2.00000
|
|
105 1.8751 2.00000
|
|
106 1.9619 2.00000
|
|
107 1.9890 2.00000
|
|
108 2.0957 2.00000
|
|
109 2.1239 2.00000
|
|
110 2.1389 2.00000
|
|
111 2.1554 2.00000
|
|
112 2.1618 2.00000
|
|
113 2.1808 2.00000
|
|
114 2.2202 2.00000
|
|
115 2.5243 2.00000
|
|
116 2.6589 2.00000
|
|
117 2.7009 2.00000
|
|
118 2.7707 2.00000
|
|
119 2.7775 2.00000
|
|
120 2.8015 2.00000
|
|
121 2.9699 2.00000
|
|
122 2.9806 2.00000
|
|
123 3.1164 2.00000
|
|
124 3.1200 2.00000
|
|
125 3.1290 2.00000
|
|
126 3.1708 2.00000
|
|
127 3.1722 2.00000
|
|
128 3.2026 2.00000
|
|
129 3.3448 2.00000
|
|
130 3.3598 2.00000
|
|
131 3.3699 2.00000
|
|
132 3.3699 2.00000
|
|
133 3.4432 2.00000
|
|
134 3.5252 2.00000
|
|
135 3.5252 2.00000
|
|
136 3.5285 2.00000
|
|
137 3.6389 2.00000
|
|
138 3.7235 2.00000
|
|
139 3.9364 2.00000
|
|
140 3.9543 2.00000
|
|
141 3.9559 2.00000
|
|
142 3.9559 2.00000
|
|
143 3.9830 2.00000
|
|
144 4.0280 2.00000
|
|
145 4.1307 2.00000
|
|
146 4.1510 2.00000
|
|
147 4.1589 2.00000
|
|
148 4.2539 2.00000
|
|
149 4.2984 2.00000
|
|
150 4.3078 2.00000
|
|
151 4.3184 2.00000
|
|
152 4.3536 2.00000
|
|
153 4.3574 2.00000
|
|
154 4.3968 2.00000
|
|
155 4.4106 2.00000
|
|
156 4.4512 2.00000
|
|
157 4.4828 2.00000
|
|
158 4.5078 2.00000
|
|
159 4.5078 2.00000
|
|
160 4.5197 2.00000
|
|
161 4.5375 2.00000
|
|
162 4.5914 2.00000
|
|
163 4.6261 2.00000
|
|
164 4.7026 2.00000
|
|
165 4.7083 2.00000
|
|
166 4.7654 2.00000
|
|
167 4.8011 2.00000
|
|
168 4.8011 2.00000
|
|
169 4.8773 2.00000
|
|
170 4.9152 2.00000
|
|
171 4.9354 2.00000
|
|
172 4.9452 2.00000
|
|
173 5.0552 2.00000
|
|
174 5.0994 2.00000
|
|
175 5.1035 2.00000
|
|
176 5.1163 2.00000
|
|
177 5.1182 2.00000
|
|
178 5.1766 2.00000
|
|
179 5.1974 2.00000
|
|
180 5.2084 2.00000
|
|
181 5.2717 2.00000
|
|
182 5.2920 2.00000
|
|
183 5.2992 2.00000
|
|
184 5.2992 2.00000
|
|
185 5.2998 2.00000
|
|
186 5.3038 2.00000
|
|
187 5.3183 2.00000
|
|
188 5.3915 2.00000
|
|
189 5.4614 2.00000
|
|
190 5.4674 2.00000
|
|
191 5.5270 2.00000
|
|
192 5.6185 2.00000
|
|
193 5.6225 2.00000
|
|
194 5.6776 2.00000
|
|
195 5.7768 2.00000
|
|
196 5.8206 2.00000
|
|
197 5.8387 2.00000
|
|
198 5.8702 2.00000
|
|
199 5.8931 2.00000
|
|
200 5.8944 2.00000
|
|
201 5.9632 2.00000
|
|
202 5.9808 2.00000
|
|
203 5.9852 2.00000
|
|
204 6.0348 2.00000
|
|
205 6.0527 2.00000
|
|
206 6.0748 2.00000
|
|
207 6.0880 2.00000
|
|
208 6.0880 2.00000
|
|
209 6.1231 2.00000
|
|
210 6.1414 2.00000
|
|
211 6.1602 2.00000
|
|
212 6.1876 2.00000
|
|
213 6.2181 2.00000
|
|
214 6.2283 2.00000
|
|
215 6.2287 2.00000
|
|
216 6.3034 2.00000
|
|
217 6.3418 2.00000
|
|
218 6.3641 2.00000
|
|
219 6.3719 2.00000
|
|
220 6.4205 2.00000
|
|
221 6.4529 2.00000
|
|
222 6.4991 2.00000
|
|
223 6.4991 2.00000
|
|
224 6.5226 2.00000
|
|
225 6.5368 2.00000
|
|
226 6.5518 2.00000
|
|
227 6.5636 2.00000
|
|
228 6.5646 2.00000
|
|
229 6.5670 2.00000
|
|
230 6.5769 2.00000
|
|
231 6.5938 2.00000
|
|
232 6.6527 2.00000
|
|
233 6.6608 2.00000
|
|
234 6.6688 2.00000
|
|
235 6.6702 2.00000
|
|
236 6.6939 2.00000
|
|
237 6.7075 2.00000
|
|
238 6.7825 2.00000
|
|
239 6.8254 2.00000
|
|
240 6.8342 2.00000
|
|
241 6.8983 2.00000
|
|
242 6.9781 2.00000
|
|
243 7.0307 2.00000
|
|
244 7.0729 2.00000
|
|
245 7.1242 2.00000
|
|
246 7.1503 2.00000
|
|
247 7.2351 2.00000
|
|
248 7.3018 2.00000
|
|
249 7.3636 2.00000
|
|
250 7.3976 2.00000
|
|
251 7.3997 2.00000
|
|
252 7.4377 2.00000
|
|
253 7.5592 2.00000
|
|
254 7.6360 2.00000
|
|
255 7.7196 2.00000
|
|
256 7.8536 2.00000
|
|
257 10.9347 0.00000
|
|
258 11.0585 0.00000
|
|
259 11.0665 0.00000
|
|
260 11.1641 0.00000
|
|
261 11.2417 0.00000
|
|
262 11.3341 0.00000
|
|
263 11.3755 0.00000
|
|
264 11.4893 0.00000
|
|
265 11.5268 0.00000
|
|
266 11.5810 0.00000
|
|
267 11.6264 0.00000
|
|
268 11.6264 0.00000
|
|
269 11.6299 0.00000
|
|
270 11.7057 0.00000
|
|
271 11.7382 0.00000
|
|
272 11.7410 0.00000
|
|
273 11.7705 0.00000
|
|
274 11.9027 0.00000
|
|
275 11.9217 0.00000
|
|
276 11.9217 0.00000
|
|
277 12.0833 0.00000
|
|
278 12.1753 0.00000
|
|
279 12.1974 0.00000
|
|
280 12.4154 0.00000
|
|
281 12.5202 0.00000
|
|
282 12.6746 0.00000
|
|
283 12.6897 0.00000
|
|
284 12.8097 0.00000
|
|
285 12.8505 0.00000
|
|
286 12.9470 0.00000
|
|
287 12.9958 0.00000
|
|
288 13.0091 0.00000
|
|
289 13.0294 0.00000
|
|
290 13.0402 0.00000
|
|
291 13.1257 0.00000
|
|
292 13.1411 0.00000
|
|
293 13.1639 0.00000
|
|
294 13.2343 0.00000
|
|
295 13.2409 0.00000
|
|
296 13.3181 0.00000
|
|
297 13.3238 0.00000
|
|
298 13.3239 0.00000
|
|
299 13.3326 0.00000
|
|
300 13.5011 0.00000
|
|
301 13.5665 0.00000
|
|
302 13.5726 0.00000
|
|
303 13.6212 0.00000
|
|
304 13.7064 0.00000
|
|
305 13.7110 0.00000
|
|
306 13.7165 0.00000
|
|
307 13.8370 0.00000
|
|
308 13.8385 0.00000
|
|
309 13.8438 0.00000
|
|
310 13.8687 0.00000
|
|
311 13.8744 0.00000
|
|
312 13.9047 0.00000
|
|
313 13.9048 0.00000
|
|
314 14.0456 0.00000
|
|
315 14.0488 0.00000
|
|
316 14.0560 0.00000
|
|
317 14.0895 0.00000
|
|
318 14.0923 0.00000
|
|
319 14.1262 0.00000
|
|
320 14.1842 0.00000
|
|
321 14.1842 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
|
|
18.090 25.237 -0.000 -0.001 -0.000 -0.000 -0.002 -0.000
|
|
25.237 35.212 -0.000 -0.001 -0.000 -0.000 -0.002 -0.000
|
|
-0.000 -0.000 4.124 0.000 0.000 7.683 0.000 0.000
|
|
-0.001 -0.001 0.000 4.124 -0.000 0.000 7.682 -0.000
|
|
-0.000 -0.000 0.000 -0.000 4.124 0.000 -0.000 7.683
|
|
-0.000 -0.000 7.683 0.000 0.000 14.324 0.000 0.000
|
|
-0.002 -0.002 0.000 7.682 -0.000 0.000 14.322 -0.000
|
|
-0.000 -0.000 0.000 -0.000 7.683 0.000 -0.000 14.324
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.868 -3.540 0.000 -0.167 0.000 -0.000 0.058 -0.000
|
|
-3.540 1.735 -0.000 0.097 -0.000 0.000 -0.031 0.000
|
|
0.000 -0.000 3.965 0.000 -0.000 -1.076 -0.000 0.000
|
|
-0.167 0.097 0.000 3.779 -0.000 0.000 -1.010 0.000
|
|
0.000 -0.000 -0.000 -0.000 3.965 0.000 0.000 -1.076
|
|
-0.000 0.000 -1.076 0.000 0.000 0.307 0.000 -0.000
|
|
0.058 -0.031 -0.000 -1.010 0.000 0.000 0.285 -0.000
|
|
-0.000 0.000 0.000 0.000 -1.076 -0.000 -0.000 0.307
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 2.2191: real time 2.2471
|
|
FORLOC: cpu time 0.0246: real time 0.0246
|
|
FORNL : cpu time 15.9801: real time 15.9921
|
|
STRESS: cpu time 25.5584: real time 25.6222
|
|
FORCOR: cpu time 0.0667: real time 0.0668
|
|
FORHAR: cpu time 0.0200: real time 0.0200
|
|
MIXING: cpu time 0.0306: real time 0.0306
|
|
OFIELD: cpu time 0.0000: real time 0.0000
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 710.18971 710.18971 710.18971
|
|
Ewald -6078.15466 -6078.11373 -6003.24263 -0.00000 0.02291 0.00000
|
|
Hartree 672.44549 672.45480 713.98776 -0.00000 0.00234 0.00000
|
|
E(xc) -1819.54008 -1819.54071 -1817.92385 0.00000 -0.00013 -0.00000
|
|
Local -1293.14460 -1293.19496 -1400.15656 0.00000 -0.02392 -0.00000
|
|
n-local 2163.37115 2163.37121 2150.19690 -0.00000 0.00349 0.00000
|
|
augment -367.27986 -367.28398 -366.65136 -0.00000 -0.00040 -0.00000
|
|
Kinetic 6012.93798 6012.92457 6014.98353 0.00000 -0.00274 -0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 0.82513 0.80692 1.38350 0.00000 0.00155 -0.00000
|
|
in kB 0.98963 0.96779 1.65931 0.00000 0.00186 -0.00000
|
|
external pressure = 1.21 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
|
|
0.343E-08 0.757E-03 -.215E+01 -.147E-13 -.588E-03 0.195E+01 0.102E-08 -.132E-03 0.695E+00 -.414E-08 0.336E-08 -.918E-06
|
|
-.686E-09 -.745E-03 -.317E-01 -.497E-13 0.501E-03 -.226E+00 0.216E-08 0.321E-03 -.290E+00 -.200E-08 0.480E-09 0.100E-05
|
|
-.287E-08 0.159E-03 -.313E+01 -.195E-13 -.454E-04 0.276E+01 -.113E-08 -.352E-04 0.139E-01 0.386E-08 -.532E-08 0.638E-06
|
|
-.511E-08 -.786E-03 0.153E+01 -.231E-13 0.500E-03 -.982E+00 0.122E-08 0.378E-03 -.199E+00 0.272E-08 -.752E-08 -.719E-06
|
|
-.133E-08 0.205E-03 -.215E+01 -.746E-13 -.107E-04 0.195E+01 0.156E-10 -.239E-04 0.695E+00 0.610E-09 -.983E-09 -.911E-06
|
|
-.440E-08 -.768E-03 -.318E-01 -.755E-13 0.513E-03 -.226E+00 -.575E-09 0.344E-03 -.290E+00 0.387E-08 0.376E-09 0.992E-06
|
|
-.223E-08 0.947E-04 -.313E+01 -.302E-13 0.218E-04 0.276E+01 -.246E-09 -.369E-04 0.140E-01 0.227E-08 0.500E-08 0.637E-06
|
|
-.202E-08 -.937E-03 0.153E+01 -.253E-13 0.631E-03 -.982E+00 0.394E-08 0.395E-03 -.199E+00 -.247E-08 0.598E-08 -.719E-06
|
|
0.324E-08 0.225E-03 -.215E+01 -.755E-13 -.485E-04 0.195E+01 0.102E-08 -.180E-04 0.695E+00 -.427E-08 0.850E-08 -.918E-06
|
|
-.202E-08 -.669E-03 -.317E-01 0.355E-14 0.433E-03 -.226E+00 0.207E-08 0.324E-03 -.290E+00 -.134E-09 0.103E-08 0.100E-05
|
|
-.304E-08 0.544E-04 -.313E+01 -.808E-13 0.678E-04 0.276E+01 -.145E-08 -.395E-04 0.139E-01 0.410E-08 -.463E-08 0.636E-06
|
|
-.591E-08 -.961E-03 0.153E+01 -.577E-13 0.672E-03 -.982E+00 0.144E-08 0.385E-03 -.199E+00 0.357E-08 -.738E-08 -.717E-06
|
|
-.397E-08 0.206E-03 -.215E+01 -.253E-13 -.185E-04 0.195E+01 -.442E-08 -.165E-04 0.695E+00 0.721E-08 0.253E-09 -.911E-06
|
|
-.511E-08 -.749E-03 -.317E-01 -.924E-13 0.511E-03 -.226E+00 0.218E-08 0.318E-03 -.290E+00 0.158E-08 -.185E-08 0.994E-06
|
|
0.129E-08 0.634E-04 -.313E+01 -.488E-13 0.586E-04 0.276E+01 0.540E-09 -.393E-04 0.139E-01 -.155E-08 0.523E-08 0.642E-06
|
|
-.266E-08 -.956E-03 0.153E+01 -.977E-13 0.668E-03 -.982E+00 0.382E-08 0.384E-03 -.199E+00 -.191E-08 0.552E-08 -.722E-06
|
|
-.381E-08 0.757E-03 -.215E+01 -.297E-13 -.588E-03 0.195E+01 -.342E-08 -.132E-03 0.695E+00 0.595E-08 -.248E-08 -.921E-06
|
|
-.227E-08 -.745E-03 -.317E-01 -.491E-13 0.501E-03 -.226E+00 0.121E-08 0.321E-03 -.290E+00 0.737E-09 0.499E-08 0.996E-06
|
|
0.163E-08 0.159E-03 -.313E+01 -.844E-14 -.454E-04 0.276E+01 0.240E-08 -.352E-04 0.139E-01 -.343E-08 -.265E-08 0.631E-06
|
|
-.339E-08 -.786E-03 0.153E+01 -.249E-13 0.500E-03 -.982E+00 0.249E-08 0.378E-03 -.199E+00 -.181E-09 -.302E-08 -.718E-06
|
|
-.314E-09 0.205E-03 -.215E+01 -.422E-13 -.107E-04 0.195E+01 0.150E-08 -.239E-04 0.695E+00 -.204E-08 -.408E-08 -.912E-06
|
|
-.219E-08 -.768E-03 -.318E-01 -.231E-13 0.513E-03 -.226E+00 0.526E-08 0.344E-03 -.290E+00 -.309E-08 0.721E-09 0.996E-06
|
|
0.456E-09 0.947E-04 -.313E+01 0.632E-13 0.218E-04 0.276E+01 0.188E-08 -.369E-04 0.140E-01 -.150E-08 -.131E-08 0.635E-06
|
|
-.226E-08 -.937E-03 0.153E+01 -.307E-13 0.631E-03 -.982E+00 0.534E-09 0.395E-03 -.199E+00 0.814E-09 0.627E-08 -.722E-06
|
|
-.645E-09 0.225E-03 -.215E+01 0.326E-14 -.485E-04 0.195E+01 -.193E-08 -.180E-04 0.695E+00 0.198E-08 0.123E-08 -.918E-06
|
|
-.340E-08 -.669E-03 -.317E-01 -.512E-13 0.433E-03 -.226E+00 0.208E-08 0.324E-03 -.290E+00 0.711E-09 0.512E-08 0.998E-06
|
|
0.154E-08 0.544E-04 -.313E+01 -.284E-13 0.678E-04 0.276E+01 0.308E-08 -.395E-04 0.139E-01 -.441E-08 -.564E-08 0.631E-06
|
|
-.213E-08 -.961E-03 0.153E+01 -.471E-13 0.672E-03 -.982E+00 0.312E-08 0.385E-03 -.199E+00 -.151E-08 -.343E-08 -.718E-06
|
|
0.235E-08 0.206E-03 -.215E+01 -.382E-13 -.185E-04 0.195E+01 0.342E-08 -.165E-04 0.695E+00 -.574E-08 -.460E-08 -.914E-06
|
|
-.176E-08 -.749E-03 -.317E-01 -.195E-13 0.511E-03 -.226E+00 0.429E-08 0.318E-03 -.290E+00 -.215E-08 -.422E-09 0.994E-06
|
|
-.101E-08 0.634E-04 -.313E+01 -.192E-13 0.586E-04 0.276E+01 0.623E-09 -.393E-04 0.139E-01 0.512E-09 0.132E-08 0.636E-06
|
|
-.448E-08 -.956E-03 0.153E+01 0.552E-13 0.668E-03 -.982E+00 0.204E-08 0.384E-03 -.199E+00 0.150E-08 0.767E-08 -.723E-06
|
|
0.355E-08 0.757E-03 -.215E+01 0.164E-13 -.588E-03 0.195E+01 0.294E-08 -.132E-03 0.695E+00 -.601E-08 0.101E-08 -.918E-06
|
|
-.477E-08 -.745E-03 -.317E-01 0.195E-13 0.501E-03 -.226E+00 0.185E-08 0.321E-03 -.290E+00 0.211E-08 0.857E-09 0.100E-05
|
|
-.217E-08 0.159E-03 -.313E+01 -.933E-14 -.454E-04 0.276E+01 -.580E-09 -.352E-04 0.139E-01 0.257E-08 -.390E-08 0.639E-06
|
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-.481E-08 -.786E-03 0.153E+01 0.435E-13 0.500E-03 -.982E+00 0.416E-09 0.378E-03 -.199E+00 0.326E-08 -.429E-08 -.719E-06
|
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-.142E-08 0.205E-03 -.215E+01 -.508E-13 -.107E-04 0.195E+01 -.104E-08 -.239E-04 0.695E+00 0.207E-08 -.532E-09 -.913E-06
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-.376E-08 -.768E-03 -.318E-01 -.324E-13 0.513E-03 -.226E+00 -.554E-09 0.344E-03 -.290E+00 0.344E-08 -.603E-09 0.995E-06
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-.653E-09 0.947E-04 -.313E+01 0.844E-14 0.218E-04 0.276E+01 -.296E-09 -.369E-04 0.140E-01 0.698E-09 0.629E-08 0.634E-06
|
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-.310E-08 -.937E-03 0.153E+01 -.142E-13 0.631E-03 -.982E+00 0.228E-08 0.395E-03 -.199E+00 0.201E-09 0.240E-08 -.718E-06
|
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-.211E-08 0.225E-03 -.215E+01 0.266E-13 -.485E-04 0.195E+01 -.294E-09 -.180E-04 0.695E+00 0.185E-08 0.434E-08 -.916E-06
|
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-.266E-08 -.669E-03 -.317E-01 0.302E-13 0.433E-03 -.226E+00 0.129E-08 0.324E-03 -.290E+00 0.104E-08 0.253E-08 0.100E-05
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-.449E-08 0.544E-04 -.313E+01 0.253E-13 0.678E-04 0.276E+01 -.178E-08 -.395E-04 0.139E-01 0.582E-08 -.528E-08 0.633E-06
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-.480E-08 -.961E-03 0.153E+01 0.289E-13 0.672E-03 -.982E+00 -.248E-09 0.385E-03 -.199E+00 0.374E-08 -.458E-08 -.718E-06
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-.221E-08 0.206E-03 -.215E+01 -.138E-13 -.185E-04 0.195E+01 -.164E-08 -.165E-04 0.695E+00 0.315E-08 0.457E-08 -.914E-06
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-.339E-08 -.749E-03 -.317E-01 0.115E-13 0.511E-03 -.226E+00 0.705E-09 0.318E-03 -.290E+00 0.156E-08 -.144E-08 0.995E-06
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-.112E-09 0.634E-04 -.313E+01 0.249E-13 0.586E-04 0.276E+01 0.426E-09 -.393E-04 0.139E-01 0.174E-09 0.398E-08 0.638E-06
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-.272E-08 -.956E-03 0.153E+01 -.888E-14 0.668E-03 -.982E+00 0.248E-08 0.384E-03 -.199E+00 -.707E-09 0.268E-08 -.722E-06
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-.377E-08 0.757E-03 -.215E+01 0.845E-14 -.588E-03 0.195E+01 -.234E-08 -.132E-03 0.695E+00 0.520E-08 0.262E-08 -.922E-06
|
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-.625E-09 -.745E-03 -.317E-01 0.166E-12 0.501E-03 -.226E+00 0.112E-08 0.321E-03 -.290E+00 -.696E-09 0.590E-08 0.996E-06
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0.227E-09 0.159E-03 -.313E+01 0.586E-13 -.454E-04 0.276E+01 0.302E-08 -.352E-04 0.139E-01 -.333E-08 -.224E-08 0.631E-06
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-.400E-08 -.786E-03 0.153E+01 -.231E-13 0.500E-03 -.982E+00 0.502E-08 0.378E-03 -.199E+00 -.186E-08 -.177E-08 -.717E-06
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-.156E-08 0.205E-03 -.215E+01 0.178E-13 -.107E-04 0.195E+01 -.896E-09 -.239E-04 0.695E+00 0.225E-08 -.163E-08 -.915E-06
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-.215E-08 -.768E-03 -.318E-01 0.568E-13 0.513E-03 -.226E+00 0.374E-08 0.344E-03 -.290E+00 -.203E-08 -.408E-11 0.995E-06
|
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0.174E-08 0.947E-04 -.313E+01 0.325E-13 0.218E-04 0.276E+01 0.167E-08 -.369E-04 0.140E-01 -.288E-08 0.223E-09 0.639E-06
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-.582E-08 -.937E-03 0.153E+01 0.835E-13 0.631E-03 -.982E+00 0.299E-09 0.395E-03 -.199E+00 0.431E-08 0.766E-08 -.723E-06
|
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-.727E-09 0.225E-03 -.215E+01 0.179E-14 -.485E-04 0.195E+01 -.101E-08 -.180E-04 0.695E+00 0.118E-08 -.292E-08 -.919E-06
|
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-.283E-08 -.669E-03 -.317E-01 -.160E-13 0.433E-03 -.226E+00 0.256E-08 0.324E-03 -.290E+00 -.315E-09 0.347E-08 0.996E-06
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0.273E-08 0.544E-04 -.313E+01 0.799E-14 0.678E-04 0.276E+01 0.339E-08 -.395E-04 0.139E-01 -.553E-08 -.555E-08 0.634E-06
|
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-.398E-08 -.961E-03 0.153E+01 -.888E-15 0.672E-03 -.982E+00 0.416E-08 0.385E-03 -.199E+00 -.124E-08 -.133E-08 -.716E-06
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0.695E-09 0.206E-03 -.215E+01 -.249E-13 -.185E-04 0.195E+01 0.166E-08 -.165E-04 0.695E+00 -.261E-08 -.265E-08 -.913E-06
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-.330E-08 -.749E-03 -.317E-01 0.000E+00 0.511E-03 -.226E+00 0.222E-08 0.318E-03 -.290E+00 0.701E-09 -.136E-08 0.994E-06
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0.156E-09 0.634E-04 -.313E+01 0.284E-13 0.586E-04 0.276E+01 0.467E-09 -.393E-04 0.139E-01 -.363E-09 -.458E-09 0.634E-06
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-.508E-08 -.956E-03 0.153E+01 0.357E-14 0.668E-03 -.982E+00 -.271E-09 0.384E-03 -.199E+00 0.458E-08 0.820E-08 -.722E-06
|
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-.223E-08 0.606E-03 0.423E+01 -.604E-13 -.720E-03 -.409E+01 0.303E-08 -.494E-04 -.816E+00 -.725E-09 0.535E-08 -.541E-06
|
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0.205E-08 -.128E-03 -.230E+01 -.195E-13 0.168E-03 0.231E+01 -.234E-09 -.228E-03 0.718E+00 -.151E-08 0.372E-08 0.917E-06
|
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0.176E-08 0.148E-03 0.740E+00 -.520E-13 -.140E-03 -.944E+00 0.785E-09 -.709E-04 0.119E-01 -.240E-08 0.297E-09 -.107E-05
|
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-.122E-08 0.600E-03 0.384E+00 0.000E+00 -.740E-03 -.779E+00 -.115E-08 0.297E-04 0.590E+00 0.494E-09 0.396E-08 0.705E-06
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-.410E-08 0.382E-03 0.423E+01 -.124E-12 -.478E-03 -.409E+01 0.252E-08 -.830E-04 -.816E+00 0.123E-08 -.191E-08 -.541E-06
|
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0.267E-08 -.645E-04 -.230E+01 -.120E-13 0.960E-04 0.231E+01 -.201E-09 -.215E-03 0.718E+00 -.196E-08 -.217E-09 0.918E-06
|
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0.237E-08 -.172E-03 0.740E+00 -.191E-13 0.216E-03 -.944E+00 0.899E-09 -.104E-03 0.119E-01 -.332E-08 -.368E-08 -.107E-05
|
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-.330E-08 0.434E-03 0.384E+00 0.133E-13 -.575E-03 -.779E+00 -.176E-08 0.610E-04 0.590E+00 0.271E-08 0.109E-08 0.702E-06
|
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-.358E-08 0.376E-03 0.423E+01 -.338E-13 -.471E-03 -.409E+01 0.221E-08 -.856E-04 -.816E+00 0.313E-09 0.367E-08 -.540E-06
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0.116E-08 -.686E-04 -.230E+01 0.533E-14 0.110E-03 0.231E+01 0.139E-09 -.229E-03 0.718E+00 -.944E-09 0.391E-08 0.916E-06
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-.184E-09 -.228E-04 0.740E+00 0.675E-13 0.369E-04 -.944E+00 0.115E-08 -.120E-03 0.119E-01 -.110E-08 -.148E-08 -.107E-05
|
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-.360E-08 0.417E-03 0.384E+00 -.142E-13 -.555E-03 -.779E+00 -.214E-08 0.538E-04 0.590E+00 0.328E-08 0.311E-08 0.707E-06
|
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-.897E-09 0.385E-03 0.423E+01 -.195E-13 -.480E-03 -.409E+01 0.216E-08 -.835E-04 -.816E+00 -.200E-08 -.876E-09 -.541E-06
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0.169E-08 -.132E-03 -.230E+01 -.302E-13 0.172E-03 0.231E+01 0.397E-09 -.229E-03 0.718E+00 -.178E-08 -.520E-09 0.917E-06
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0.137E-08 -.311E-04 0.740E+00 0.711E-14 0.448E-04 -.944E+00 0.104E-08 -.118E-03 0.119E-01 -.217E-08 -.408E-08 -.107E-05
|
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-.261E-08 0.411E-03 0.384E+00 -.391E-13 -.551E-03 -.779E+00 -.181E-08 0.574E-04 0.590E+00 0.262E-08 -.770E-09 0.705E-06
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0.135E-09 0.606E-03 0.423E+01 -.165E-13 -.720E-03 -.409E+01 0.205E-08 -.494E-04 -.816E+00 -.220E-08 0.333E-08 -.538E-06
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0.197E-08 -.128E-03 -.230E+01 -.277E-13 0.168E-03 0.231E+01 0.673E-09 -.228E-03 0.718E+00 -.169E-08 0.441E-08 0.918E-06
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-.221E-08 0.148E-03 0.740E+00 -.355E-13 -.140E-03 -.944E+00 0.133E-08 -.709E-04 0.119E-01 0.498E-09 -.893E-09 -.107E-05
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|
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0.192E-08 -.645E-04 -.230E+01 -.222E-13 0.960E-04 0.231E+01 -.786E-09 -.215E-03 0.718E+00 -.916E-09 -.123E-08 0.916E-06
|
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0.118E-08 -.172E-03 0.740E+00 -.482E-14 0.216E-03 -.944E+00 0.145E-08 -.104E-03 0.119E-01 -.221E-08 -.144E-08 -.107E-05
|
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-.457E-09 0.434E-03 0.384E+00 -.408E-13 -.575E-03 -.779E+00 -.261E-08 0.610E-04 0.590E+00 0.652E-09 -.141E-08 0.704E-06
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-.770E-09 0.376E-03 0.423E+01 -.768E-14 -.471E-03 -.409E+01 0.292E-08 -.856E-04 -.816E+00 -.213E-08 0.258E-08 -.539E-06
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0.211E-08 -.686E-04 -.230E+01 -.507E-13 0.110E-03 0.231E+01 -.386E-09 -.229E-03 0.718E+00 -.134E-08 0.450E-08 0.917E-06
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|
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-.235E-08 0.385E-03 0.423E+01 0.444E-14 -.480E-03 -.409E+01 0.280E-08 -.835E-04 -.816E+00 -.436E-09 -.207E-08 -.540E-06
|
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0.233E-09 -.132E-03 -.230E+01 0.888E-15 0.172E-03 0.231E+01 0.110E-09 -.229E-03 0.718E+00 -.216E-09 0.157E-09 0.915E-06
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0.151E-08 -.311E-04 0.740E+00 0.272E-13 0.448E-04 -.944E+00 0.102E-08 -.118E-03 0.119E-01 -.163E-08 -.206E-08 -.107E-05
|
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-.225E-08 0.411E-03 0.384E+00 0.615E-13 -.551E-03 -.779E+00 -.190E-08 0.574E-04 0.590E+00 0.213E-08 -.125E-08 0.705E-06
|
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-.526E-08 0.606E-03 0.423E+01 0.391E-13 -.720E-03 -.409E+01 0.313E-08 -.494E-04 -.816E+00 0.193E-08 0.431E-08 -.539E-06
|
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0.261E-08 -.128E-03 -.230E+01 0.533E-13 0.168E-03 0.231E+01 -.270E-09 -.228E-03 0.718E+00 -.172E-08 0.229E-08 0.918E-06
|
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0.669E-09 0.148E-03 0.740E+00 0.342E-13 -.140E-03 -.944E+00 0.481E-09 -.709E-04 0.119E-01 -.124E-08 -.112E-08 -.107E-05
|
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-.180E-08 0.600E-03 0.384E+00 0.240E-13 -.740E-03 -.779E+00 -.115E-08 0.297E-04 0.590E+00 0.898E-09 0.486E-08 0.707E-06
|
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-.446E-08 0.382E-03 0.423E+01 0.178E-14 -.478E-03 -.409E+01 0.380E-08 -.830E-04 -.816E+00 0.608E-10 0.722E-09 -.538E-06
|
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0.972E-09 -.645E-04 -.230E+01 0.155E-13 0.960E-04 0.231E+01 -.778E-10 -.215E-03 0.718E+00 -.936E-09 -.815E-09 0.916E-06
|
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0.253E-09 -.172E-03 0.740E+00 0.204E-13 0.216E-03 -.944E+00 0.776E-09 -.104E-03 0.119E-01 -.121E-08 -.389E-08 -.107E-05
|
|
-.345E-08 0.434E-03 0.384E+00 0.226E-13 -.575E-03 -.779E+00 -.271E-08 0.610E-04 0.590E+00 0.359E-08 -.532E-09 0.703E-06
|
|
-.303E-08 0.376E-03 0.423E+01 0.790E-13 -.471E-03 -.409E+01 0.216E-08 -.856E-04 -.816E+00 0.639E-09 0.518E-08 -.542E-06
|
|
0.273E-08 -.686E-04 -.230E+01 0.266E-13 0.110E-03 0.231E+01 -.477E-09 -.229E-03 0.718E+00 -.169E-08 0.431E-08 0.916E-06
|
|
0.172E-09 -.228E-04 0.740E+00 0.266E-13 0.369E-04 -.944E+00 0.178E-08 -.120E-03 0.119E-01 -.142E-08 -.851E-09 -.107E-05
|
|
-.126E-08 0.417E-03 0.384E+00 0.506E-13 -.555E-03 -.779E+00 -.145E-08 0.538E-04 0.590E+00 0.920E-09 0.324E-08 0.707E-06
|
|
-.332E-08 0.385E-03 0.423E+01 -.515E-13 -.480E-03 -.409E+01 0.332E-08 -.835E-04 -.816E+00 -.529E-09 -.147E-08 -.540E-06
|
|
0.145E-08 -.132E-03 -.230E+01 0.426E-13 0.172E-03 0.231E+01 -.507E-10 -.229E-03 0.718E+00 -.169E-08 -.127E-08 0.917E-06
|
|
-.156E-08 -.311E-04 0.740E+00 0.311E-13 0.448E-04 -.944E+00 0.165E-08 -.118E-03 0.119E-01 -.459E-09 -.451E-08 -.107E-05
|
|
-.243E-08 0.411E-03 0.384E+00 -.213E-13 -.551E-03 -.779E+00 -.216E-08 0.574E-04 0.590E+00 0.287E-08 0.474E-09 0.705E-06
|
|
-.278E-09 0.606E-03 0.423E+01 -.355E-13 -.720E-03 -.409E+01 0.233E-08 -.494E-04 -.816E+00 -.172E-08 0.391E-08 -.539E-06
|
|
0.218E-08 -.128E-03 -.230E+01 -.177E-13 0.168E-03 0.231E+01 0.114E-11 -.228E-03 0.718E+00 -.177E-08 0.247E-08 0.917E-06
|
|
-.407E-08 0.148E-03 0.740E+00 0.240E-13 -.140E-03 -.944E+00 0.908E-09 -.709E-04 0.119E-01 0.236E-08 -.104E-08 -.107E-05
|
|
-.502E-08 0.600E-03 0.384E+00 0.195E-13 -.740E-03 -.779E+00 -.224E-08 0.297E-04 0.590E+00 0.427E-08 0.547E-08 0.706E-06
|
|
-.252E-08 0.382E-03 0.423E+01 0.462E-13 -.478E-03 -.409E+01 0.172E-08 -.830E-04 -.816E+00 0.240E-09 -.241E-08 -.540E-06
|
|
0.866E-09 -.645E-04 -.230E+01 0.977E-14 0.960E-04 0.231E+01 -.410E-09 -.215E-03 0.718E+00 -.327E-09 0.670E-09 0.915E-06
|
|
0.384E-09 -.172E-03 0.740E+00 0.113E-12 0.216E-03 -.944E+00 0.210E-09 -.104E-03 0.119E-01 -.190E-09 -.302E-08 -.107E-05
|
|
0.971E-09 0.434E-03 0.384E+00 0.693E-13 -.575E-03 -.779E+00 -.173E-08 0.610E-04 0.590E+00 -.140E-08 -.649E-09 0.706E-06
|
|
-.128E-08 0.376E-03 0.423E+01 0.293E-13 -.471E-03 -.409E+01 0.368E-08 -.856E-04 -.816E+00 -.250E-08 0.431E-08 -.540E-06
|
|
0.288E-08 -.686E-04 -.230E+01 0.479E-13 0.110E-03 0.231E+01 0.771E-10 -.229E-03 0.718E+00 -.195E-08 0.393E-08 0.917E-06
|
|
-.424E-08 -.228E-04 0.740E+00 0.413E-13 0.369E-04 -.944E+00 0.201E-08 -.120E-03 0.119E-01 0.189E-08 0.749E-09 -.107E-05
|
|
-.563E-08 0.417E-03 0.384E+00 0.178E-13 -.555E-03 -.779E+00 -.257E-08 0.538E-04 0.590E+00 0.522E-08 0.197E-08 0.705E-06
|
|
-.435E-08 0.385E-03 0.423E+01 -.355E-14 -.480E-03 -.409E+01 0.257E-08 -.835E-04 -.816E+00 0.172E-08 -.624E-09 -.540E-06
|
|
0.811E-09 -.132E-03 -.230E+01 0.284E-13 0.172E-03 0.231E+01 -.553E-09 -.229E-03 0.718E+00 -.195E-09 0.155E-08 0.917E-06
|
|
-.267E-09 -.311E-04 0.740E+00 0.462E-13 0.448E-04 -.944E+00 0.120E-08 -.118E-03 0.119E-01 -.281E-09 -.139E-08 -.107E-05
|
|
-.228E-09 0.411E-03 0.384E+00 0.746E-13 -.551E-03 -.779E+00 -.217E-08 0.574E-04 0.590E+00 0.994E-09 0.964E-10 0.706E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
-.184E-06 -.666E-02 -.116E+02 -.982E-13 -.130E-12 0.122E-12 0.997E-07 0.438E-02 0.116E+02 0.211E-07 0.740E-07 0.192E-06
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.52011 0.000000 0.000055 0.499377
|
|
1.54402 4.45720 7.58777 -0.000000 0.000095 -0.547771
|
|
0.00000 0.00000 0.00283 0.000000 0.000096 -0.357309
|
|
0.00000 0.00000 5.04904 -0.000000 0.000110 0.352457
|
|
0.00000 3.56576 2.52011 -0.000000 0.000188 0.499386
|
|
0.00000 1.78288 7.58777 -0.000000 0.000107 -0.547769
|
|
1.54402 2.67433 0.00283 0.000000 0.000097 -0.357330
|
|
1.54402 2.67433 5.04904 -0.000000 0.000107 0.352471
|
|
1.54402 6.24009 2.52011 0.000000 0.000177 0.499382
|
|
1.54402 9.80585 7.58777 0.000000 0.000106 -0.547771
|
|
0.00000 5.34865 0.00283 0.000000 0.000101 -0.357321
|
|
0.00000 5.34865 5.04904 -0.000000 0.000113 0.352464
|
|
0.00000 8.91441 2.52011 -0.000000 0.000189 0.499382
|
|
0.00000 7.13153 7.58777 -0.000000 0.000098 -0.547769
|
|
1.54402 8.02298 0.00283 0.000000 0.000101 -0.357319
|
|
1.54402 8.02298 5.04904 -0.000000 0.000114 0.352462
|
|
4.63208 0.89144 2.52011 -0.000000 0.000055 0.499377
|
|
4.63208 4.45720 7.58777 0.000000 0.000095 -0.547771
|
|
3.08805 0.00000 0.00283 0.000000 0.000096 -0.357309
|
|
3.08805 0.00000 5.04904 -0.000000 0.000110 0.352457
|
|
3.08805 3.56576 2.52011 -0.000000 0.000188 0.499386
|
|
3.08805 1.78288 7.58777 0.000000 0.000107 -0.547769
|
|
4.63208 2.67433 0.00283 0.000000 0.000097 -0.357330
|
|
4.63208 2.67433 5.04904 -0.000000 0.000107 0.352471
|
|
4.63208 6.24009 2.52011 -0.000000 0.000177 0.499382
|
|
4.63208 9.80585 7.58777 -0.000000 0.000106 -0.547771
|
|
3.08805 5.34865 0.00283 0.000000 0.000101 -0.357321
|
|
3.08805 5.34865 5.04904 -0.000000 0.000113 0.352464
|
|
3.08805 8.91441 2.52011 0.000000 0.000189 0.499382
|
|
3.08805 7.13153 7.58777 0.000000 0.000098 -0.547769
|
|
4.63208 8.02298 0.00283 0.000000 0.000101 -0.357319
|
|
4.63208 8.02298 5.04904 -0.000000 0.000114 0.352462
|
|
7.72012 0.89144 2.52011 0.000000 0.000055 0.499377
|
|
7.72012 4.45720 7.58777 -0.000000 0.000095 -0.547771
|
|
6.17610 0.00000 0.00283 0.000000 0.000096 -0.357309
|
|
6.17610 0.00000 5.04904 -0.000000 0.000110 0.352457
|
|
6.17610 3.56576 2.52011 0.000000 0.000188 0.499386
|
|
6.17610 1.78288 7.58777 -0.000000 0.000107 -0.547769
|
|
7.72012 2.67433 0.00283 0.000000 0.000097 -0.357330
|
|
7.72012 2.67433 5.04904 -0.000000 0.000107 0.352471
|
|
7.72012 6.24009 2.52011 -0.000000 0.000177 0.499382
|
|
7.72012 9.80585 7.58777 0.000000 0.000106 -0.547771
|
|
6.17610 5.34865 0.00283 0.000000 0.000101 -0.357321
|
|
6.17610 5.34865 5.04904 -0.000000 0.000113 0.352464
|
|
6.17610 8.91441 2.52011 -0.000000 0.000189 0.499382
|
|
6.17610 7.13153 7.58777 -0.000000 0.000098 -0.547769
|
|
7.72012 8.02298 0.00283 0.000000 0.000101 -0.357319
|
|
7.72012 8.02298 5.04904 -0.000000 0.000114 0.352462
|
|
10.80818 0.89144 2.52011 -0.000000 0.000055 0.499377
|
|
10.80818 4.45720 7.58777 0.000000 0.000095 -0.547771
|
|
9.26415 0.00000 0.00283 0.000000 0.000096 -0.357309
|
|
9.26415 0.00000 5.04904 -0.000000 0.000110 0.352457
|
|
9.26415 3.56576 2.52011 0.000000 0.000188 0.499386
|
|
9.26415 1.78288 7.58777 0.000000 0.000107 -0.547769
|
|
10.80818 2.67433 0.00283 0.000000 0.000097 -0.357330
|
|
10.80818 2.67433 5.04904 -0.000000 0.000107 0.352471
|
|
10.80818 6.24009 2.52011 -0.000000 0.000177 0.499382
|
|
10.80818 9.80585 7.58777 -0.000000 0.000106 -0.547771
|
|
9.26415 5.34865 0.00283 0.000000 0.000101 -0.357321
|
|
9.26415 5.34865 5.04904 -0.000000 0.000113 0.352464
|
|
9.26415 8.91441 2.52011 0.000000 0.000189 0.499382
|
|
9.26415 7.13153 7.58777 0.000000 0.000098 -0.547769
|
|
10.80818 8.02298 0.00283 0.000000 0.000101 -0.357319
|
|
10.80818 8.02298 5.04904 -0.000000 0.000114 0.352462
|
|
1.54402 0.89145 4.44749 0.000000 -0.000145 -0.676781
|
|
1.54402 4.45721 9.46240 0.000000 -0.000170 0.726840
|
|
0.00000 0.00000 1.89907 0.000000 -0.000045 -0.192263
|
|
0.00000 0.00000 6.94288 -0.000000 -0.000092 0.195460
|
|
0.00000 3.56577 4.44749 0.000000 -0.000162 -0.676784
|
|
0.00000 1.78289 9.46240 0.000000 -0.000166 0.726839
|
|
1.54402 2.67433 1.89907 0.000000 -0.000042 -0.192284
|
|
1.54402 2.67433 6.94288 -0.000000 -0.000062 0.195462
|
|
1.54402 6.24010 4.44749 -0.000000 -0.000163 -0.676780
|
|
1.54402 9.80586 9.46240 0.000000 -0.000170 0.726832
|
|
0.00000 5.34865 1.89907 0.000000 -0.000088 -0.192274
|
|
0.00000 5.34865 6.94288 -0.000000 -0.000066 0.195461
|
|
0.00000 8.91442 4.44749 -0.000000 -0.000161 -0.676776
|
|
0.00000 7.13154 9.46240 0.000000 -0.000171 0.726836
|
|
1.54402 8.02298 1.89907 0.000000 -0.000087 -0.192274
|
|
1.54402 8.02298 6.94288 -0.000000 -0.000065 0.195460
|
|
4.63208 0.89145 4.44749 0.000000 -0.000145 -0.676781
|
|
4.63208 4.45721 9.46240 0.000000 -0.000170 0.726840
|
|
3.08805 0.00000 1.89907 0.000000 -0.000045 -0.192263
|
|
3.08805 0.00000 6.94288 -0.000000 -0.000092 0.195460
|
|
3.08805 3.56577 4.44749 0.000000 -0.000162 -0.676784
|
|
3.08805 1.78289 9.46240 0.000000 -0.000166 0.726839
|
|
4.63208 2.67433 1.89907 0.000000 -0.000042 -0.192284
|
|
4.63208 2.67433 6.94288 -0.000000 -0.000062 0.195462
|
|
4.63208 6.24010 4.44749 0.000000 -0.000163 -0.676780
|
|
4.63208 9.80586 9.46240 0.000000 -0.000170 0.726832
|
|
3.08805 5.34865 1.89907 -0.000000 -0.000088 -0.192274
|
|
3.08805 5.34865 6.94288 -0.000000 -0.000066 0.195461
|
|
3.08805 8.91442 4.44749 0.000000 -0.000161 -0.676776
|
|
3.08805 7.13154 9.46240 0.000000 -0.000171 0.726836
|
|
4.63208 8.02298 1.89907 0.000000 -0.000087 -0.192274
|
|
4.63208 8.02298 6.94288 -0.000000 -0.000065 0.195460
|
|
7.72012 0.89145 4.44749 0.000000 -0.000145 -0.676781
|
|
7.72012 4.45721 9.46240 0.000000 -0.000170 0.726840
|
|
6.17610 0.00000 1.89907 0.000000 -0.000045 -0.192263
|
|
6.17610 0.00000 6.94288 -0.000000 -0.000092 0.195460
|
|
6.17610 3.56577 4.44749 -0.000000 -0.000162 -0.676784
|
|
6.17610 1.78289 9.46240 0.000000 -0.000166 0.726839
|
|
7.72012 2.67433 1.89907 0.000000 -0.000042 -0.192284
|
|
7.72012 2.67433 6.94288 -0.000000 -0.000062 0.195462
|
|
7.72012 6.24010 4.44749 0.000000 -0.000163 -0.676780
|
|
7.72012 9.80586 9.46240 0.000000 -0.000170 0.726832
|
|
6.17610 5.34865 1.89907 0.000000 -0.000088 -0.192274
|
|
6.17610 5.34865 6.94288 -0.000000 -0.000066 0.195461
|
|
6.17610 8.91442 4.44749 -0.000000 -0.000161 -0.676776
|
|
6.17610 7.13154 9.46240 0.000000 -0.000171 0.726836
|
|
7.72012 8.02298 1.89907 0.000000 -0.000087 -0.192274
|
|
7.72012 8.02298 6.94288 -0.000000 -0.000065 0.195460
|
|
10.80818 0.89145 4.44749 0.000000 -0.000145 -0.676781
|
|
10.80818 4.45721 9.46240 0.000000 -0.000170 0.726840
|
|
9.26415 0.00000 1.89907 -0.000000 -0.000045 -0.192263
|
|
9.26415 0.00000 6.94288 -0.000000 -0.000092 0.195460
|
|
9.26415 3.56577 4.44749 -0.000000 -0.000162 -0.676784
|
|
9.26415 1.78289 9.46240 0.000000 -0.000166 0.726839
|
|
10.80818 2.67433 1.89907 0.000000 -0.000042 -0.192284
|
|
10.80818 2.67433 6.94288 -0.000000 -0.000062 0.195462
|
|
10.80818 6.24010 4.44749 0.000000 -0.000163 -0.676780
|
|
10.80818 9.80586 9.46240 0.000000 -0.000170 0.726832
|
|
9.26415 5.34865 1.89907 0.000000 -0.000088 -0.192274
|
|
9.26415 5.34865 6.94288 -0.000000 -0.000066 0.195461
|
|
9.26415 8.91442 4.44749 0.000000 -0.000161 -0.676776
|
|
9.26415 7.13154 9.46240 0.000000 -0.000171 0.726836
|
|
10.80818 8.02298 1.89907 0.000000 -0.000087 -0.192274
|
|
10.80818 8.02298 6.94288 -0.000000 -0.000065 0.195460
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.000000 -0.002281 0.000964
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.93875020 eV
|
|
|
|
energy without entropy= -963.93875020 energy(sigma->0) = -963.93875020
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.2069: real time 0.2070
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
0.82513 0.00000 -0.00000
|
|
0.00000 0.80692 0.00155
|
|
-0.00000 0.00155 1.38350
|
|
FORCES: max atom, RMS 0.726840 0.482550
|
|
FORCE total and by dimension 5.459435 0.726840
|
|
Stress total and by dimension 1.801675 1.383498
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 434.6080: real time 436.2231
|
|
LRDIAG: cpu time 7.1033: real time 7.1087
|
|
LRDIIS: cpu time 41.1731: real time 41.2886
|
|
--------------------------------------------
|
|
LOOP: cpu time 482.8844: real time 484.6204
|
|
|
|
free energy TOTEN = -2836.93449037 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 435.5616: real time 437.1107
|
|
LRDIAG: cpu time 7.1310: real time 7.1362
|
|
LRDIIS: cpu time 25.7839: real time 25.8570
|
|
--------------------------------------------
|
|
LOOP: cpu time 468.4764: real time 470.1039
|
|
|
|
free energy TOTEN = -1861.37238108 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 437.2229: real time 438.5784
|
|
LRDIAG: cpu time 4.9932: real time 4.9976
|
|
LRDIIS: cpu time 26.4748: real time 26.5846
|
|
--------------------------------------------
|
|
LOOP: cpu time 468.6909: real time 470.1606
|
|
|
|
free energy TOTEN = -1865.47182675 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.9088: real time 4.9980
|
|
LRDIIS: cpu time 27.8768: real time 27.9089
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.7857: real time 32.9069
|
|
|
|
free energy TOTEN = -1865.66928236 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 5.0275: real time 5.0318
|
|
LRDIIS: cpu time 28.5234: real time 28.5536
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.5509: real time 33.5854
|
|
|
|
free energy TOTEN = -1865.67996082 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.9912: real time 4.9990
|
|
LRDIIS: cpu time 29.9160: real time 30.1157
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.9071: real time 35.1147
|
|
|
|
free energy TOTEN = -1865.68053264 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.9901: real time 5.0055
|
|
LRDIIS: cpu time 31.7497: real time 31.8780
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.7398: real time 36.8835
|
|
|
|
free energy TOTEN = -1865.67797427 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.9963: real time 5.0094
|
|
LRDIIS: cpu time 33.0787: real time 33.2043
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.0751: real time 38.2137
|
|
|
|
free energy TOTEN = -1865.67908560 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.9763: real time 4.9969
|
|
LRDIIS: cpu time 34.8087: real time 34.9349
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.7850: real time 39.9318
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free energy TOTEN = -1865.67855641 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 1( 10) ---------------------------------------
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LRDIAG: cpu time 4.9831: real time 4.9964
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LRDIIS: cpu time 35.6159: real time 35.9014
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--------------------------------------------
|
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LOOP: cpu time 40.5990: real time 40.8978
|
|
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|
free energy TOTEN = -1865.67831962 eV
|
|
---------------------------------------------------
|
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
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|
|
|
|
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--------------------------------------------------------------------------------------------------------
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Linear response G [H, r] |phi>, progress :
|
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Direction: 2
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----------------------------------------- Iteration 2( 1) ---------------------------------------
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HAMIL1: cpu time 434.0976: real time 435.6592
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LRDIAG: cpu time 7.2324: real time 7.2372
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LRDIIS: cpu time 40.9906: real time 41.1051
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--------------------------------------------
|
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LOOP: cpu time 482.3206: real time 484.0016
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free energy TOTEN = -2678.01841583 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 2) ---------------------------------------
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HAMIL1: cpu time 435.1102: real time 436.4263
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LRDIAG: cpu time 7.1037: real time 7.1091
|
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LRDIIS: cpu time 25.6957: real time 25.7629
|
|
--------------------------------------------
|
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LOOP: cpu time 467.9095: real time 469.2984
|
|
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free energy TOTEN = -1860.53019014 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 2( 3) ---------------------------------------
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HAMIL1: cpu time 433.4672: real time 434.1286
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LRDIAG: cpu time 4.9933: real time 4.9967
|
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LRDIIS: cpu time 26.7323: real time 26.8001
|
|
--------------------------------------------
|
|
LOOP: cpu time 465.1928: real time 465.9254
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free energy TOTEN = -1864.43973859 eV
|
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---------------------------------------------------
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----------------------------------------- Iteration 2( 4) ---------------------------------------
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LRDIAG: cpu time 5.0120: real time 5.0157
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LRDIIS: cpu time 27.7964: real time 27.8654
|
|
--------------------------------------------
|
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LOOP: cpu time 32.8084: real time 32.8811
|
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|
free energy TOTEN = -1864.61526025 eV
|
|
---------------------------------------------------
|
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----------------------------------------- Iteration 2( 5) ---------------------------------------
|
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LRDIAG: cpu time 4.9752: real time 4.9784
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LRDIIS: cpu time 28.4148: real time 28.4856
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.3900: real time 33.4639
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free energy TOTEN = -1864.62143340 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 2( 6) ---------------------------------------
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LRDIAG: cpu time 4.9818: real time 4.9851
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LRDIIS: cpu time 30.0110: real time 30.0817
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.9928: real time 35.0668
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|
free energy TOTEN = -1864.62034811 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 2( 7) ---------------------------------------
|
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LRDIAG: cpu time 5.1122: real time 5.1156
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LRDIIS: cpu time 31.6485: real time 31.7251
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.7606: real time 36.8407
|
|
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|
free energy TOTEN = -1864.62150944 eV
|
|
---------------------------------------------------
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----------------------------------------- Iteration 2( 8) ---------------------------------------
|
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|
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LRDIAG: cpu time 5.0052: real time 5.0086
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LRDIIS: cpu time 33.1082: real time 33.1844
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.1134: real time 38.1931
|
|
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|
free energy TOTEN = -1864.62083189 eV
|
|
---------------------------------------------------
|
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|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
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LRDIAG: cpu time 4.9815: real time 4.9854
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LRDIIS: cpu time 34.8338: real time 34.9151
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.8153: real time 39.9005
|
|
|
|
free energy TOTEN = -1864.62141901 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
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Direction: 3
|
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|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
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HAMIL1: cpu time 436.0714: real time 436.9931
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LRDIAG: cpu time 7.1444: real time 7.1914
|
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LRDIIS: cpu time 42.1465: real time 42.2324
|
|
--------------------------------------------
|
|
LOOP: cpu time 485.3624: real time 486.4169
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free energy TOTEN = -2820.25502775 eV
|
|
---------------------------------------------------
|
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|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
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HAMIL1: cpu time 435.1780: real time 436.1689
|
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LRDIAG: cpu time 7.1010: real time 7.1542
|
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LRDIIS: cpu time 25.9651: real time 26.0195
|
|
--------------------------------------------
|
|
LOOP: cpu time 468.2441: real time 469.3426
|
|
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|
free energy TOTEN = -1865.86645452 eV
|
|
---------------------------------------------------
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|
----------------------------------------- Iteration 3( 3) ---------------------------------------
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HAMIL1: cpu time 435.6910: real time 436.7763
|
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LRDIAG: cpu time 4.9917: real time 4.9960
|
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LRDIIS: cpu time 26.7272: real time 26.7950
|
|
--------------------------------------------
|
|
LOOP: cpu time 467.4098: real time 468.5673
|
|
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|
free energy TOTEN = -1869.89065793 eV
|
|
---------------------------------------------------
|
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|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
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|
|
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LRDIAG: cpu time 4.9906: real time 4.9946
|
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LRDIIS: cpu time 27.9769: real time 28.0456
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.9675: real time 33.0402
|
|
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|
free energy TOTEN = -1869.97755070 eV
|
|
---------------------------------------------------
|
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|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.9689: real time 4.9734
|
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LRDIIS: cpu time 28.5705: real time 28.6402
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.5394: real time 33.6136
|
|
|
|
free energy TOTEN = -1869.96622575 eV
|
|
---------------------------------------------------
|
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|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
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|
|
|
LRDIAG: cpu time 4.9797: real time 4.9841
|
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LRDIIS: cpu time 30.0208: real time 30.0917
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.0006: real time 35.0758
|
|
|
|
free energy TOTEN = -1869.95505857 eV
|
|
---------------------------------------------------
|
|
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|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.9794: real time 4.9838
|
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LRDIIS: cpu time 31.8969: real time 31.9674
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.8762: real time 36.9511
|
|
|
|
free energy TOTEN = -1869.95528602 eV
|
|
---------------------------------------------------
|
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|
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|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.9978: real time 5.0018
|
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LRDIIS: cpu time 33.1710: real time 33.2445
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.1688: real time 38.2463
|
|
|
|
free energy TOTEN = -1869.95506494 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.9953: real time 4.9996
|
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LRDIIS: cpu time 34.9918: real time 35.0678
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.9871: real time 40.0673
|
|
|
|
free energy TOTEN = -1869.95574422 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 2.3829: real time 2.3855
|
|
HAMIL1: cpu time 11.2282: real time 11.2392
|
|
LRDIAG: cpu time 5.1396: real time 5.1438
|
|
LRDIIS: cpu time 29.6959: real time 29.7652
|
|
LRDIAG: cpu time 7.1257: real time 7.1319
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.5724: real time 55.6658
|
|
|
|
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 = -22.49199704
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.49199704 eV
|
|
|
|
energy without entropy = -22.49199704
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3841: real time 2.3867
|
|
HAMIL1: cpu time 11.1777: real time 11.2162
|
|
LRDIAG: cpu time 5.1589: real time 5.1843
|
|
LRDIIS: cpu time 26.5928: real time 26.6193
|
|
LRDIAG: cpu time 7.1212: real time 7.1637
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.4348: real time 52.5703
|
|
|
|
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 = -23.08775737
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08775737 eV
|
|
|
|
energy without entropy = -23.08775737
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5578: real time 2.5602
|
|
HAMIL1: cpu time 11.2051: real time 11.2157
|
|
LRDIAG: cpu time 5.1665: real time 5.1709
|
|
LRDIIS: cpu time 26.8765: real time 26.9416
|
|
LRDIAG: cpu time 4.9940: real time 4.9982
|
|
--------------------------------------------
|
|
LOOP: cpu time 50.7999: real time 50.8866
|
|
|
|
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 = -23.09700093
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09700093 eV
|
|
|
|
energy without entropy = -23.09700093
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3933: real time 2.3960
|
|
HAMIL1: cpu time 11.3555: real time 11.3668
|
|
LRDIAG: cpu time 5.1132: real time 5.1513
|
|
LRDIIS: cpu time 27.3962: real time 27.4251
|
|
LRDIAG: cpu time 5.0402: real time 5.0880
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.2985: real time 51.4274
|
|
|
|
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 = -23.09740203
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09740203 eV
|
|
|
|
energy without entropy = -23.09740203
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4590: real time 2.4616
|
|
HAMIL1: cpu time 11.1887: real time 11.1996
|
|
LRDIAG: cpu time 5.1957: real time 5.2008
|
|
LRDIIS: cpu time 27.8049: real time 27.8738
|
|
LRDIAG: cpu time 5.0222: real time 5.0263
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.6705: real time 51.7622
|
|
|
|
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 = -23.09742962
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09742962 eV
|
|
|
|
energy without entropy = -23.09742962
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4445: real time 2.4468
|
|
HAMIL1: cpu time 11.2675: real time 11.2787
|
|
LRDIAG: cpu time 5.1106: real time 5.1511
|
|
LRDIIS: cpu time 28.5766: real time 28.6067
|
|
LRDIAG: cpu time 4.9592: real time 4.9993
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.3585: real time 52.4826
|
|
|
|
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 = -23.09743152
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09743152 eV
|
|
|
|
energy without entropy = -23.09743152
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3469: real time 2.3495
|
|
HAMIL1: cpu time 11.2139: real time 11.2247
|
|
LRDIAG: cpu time 5.1632: real time 5.1677
|
|
LRDIIS: cpu time 29.2753: real time 29.3432
|
|
LRDIAG: cpu time 4.9973: real time 5.0013
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.9968: real time 53.0866
|
|
|
|
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 = -23.09743174
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09743174 eV
|
|
|
|
energy without entropy = -23.09743174
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4436: real time 2.4463
|
|
HAMIL1: cpu time 11.2809: real time 11.2919
|
|
LRDIAG: cpu time 5.1115: real time 5.1537
|
|
LRDIIS: cpu time 29.5441: real time 29.5759
|
|
LRDIAG: cpu time 4.9638: real time 5.0065
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.3440: real time 53.4744
|
|
|
|
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 = -23.09743189
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09743189 eV
|
|
|
|
energy without entropy = -23.09743189
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3410: real time 2.3436
|
|
HAMIL1: cpu time 11.2893: real time 11.3006
|
|
LRDIAG: cpu time 5.2433: real time 5.2481
|
|
LRDIIS: cpu time 29.9153: real time 29.9835
|
|
LRDIAG: cpu time 5.0088: real time 5.0129
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.7978: real time 53.8888
|
|
|
|
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 = -23.09743204
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09743204 eV
|
|
|
|
energy without entropy = -23.09743204
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.194 -0.000 0.000
|
|
dielectric tensor component 1 : 7.257 -0.000 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3615: real time 2.3640
|
|
HAMIL1: cpu time 11.1746: real time 11.2253
|
|
LRDIAG: cpu time 5.1709: real time 5.1754
|
|
LRDIIS: cpu time 29.8092: real time 29.8817
|
|
LRDIAG: cpu time 7.2945: real time 7.3007
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.8106: real time 55.9471
|
|
|
|
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 = -22.48466893
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48466893 eV
|
|
|
|
energy without entropy = -22.48466893
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5309: real time 2.5339
|
|
HAMIL1: cpu time 11.2659: real time 11.2771
|
|
LRDIAG: cpu time 5.1482: real time 5.1525
|
|
LRDIIS: cpu time 26.7806: real time 26.8464
|
|
LRDIAG: cpu time 7.3587: real time 7.3645
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.0845: real time 53.1746
|
|
|
|
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 = -23.07371922
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07371922 eV
|
|
|
|
energy without entropy = -23.07371922
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4436: real time 2.4564
|
|
HAMIL1: cpu time 11.4278: real time 11.4721
|
|
LRDIAG: cpu time 5.1454: real time 5.1497
|
|
LRDIIS: cpu time 27.0263: real time 27.0929
|
|
LRDIAG: cpu time 5.0012: real time 5.0058
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.0444: real time 51.1769
|
|
|
|
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 = -23.08285549
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08285549 eV
|
|
|
|
energy without entropy = -23.08285549
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5262: real time 2.5286
|
|
HAMIL1: cpu time 11.2254: real time 11.2362
|
|
LRDIAG: cpu time 5.1937: real time 5.1980
|
|
LRDIIS: cpu time 27.5487: real time 27.6165
|
|
LRDIAG: cpu time 5.0229: real time 5.0272
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.5169: real time 51.6068
|
|
|
|
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 = -23.08325183
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08325183 eV
|
|
|
|
energy without entropy = -23.08325183
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3952: real time 2.3977
|
|
HAMIL1: cpu time 11.1908: real time 11.2385
|
|
LRDIAG: cpu time 5.1899: real time 5.1944
|
|
LRDIIS: cpu time 27.9970: real time 28.0461
|
|
LRDIAG: cpu time 5.0375: real time 5.0414
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.8104: real time 51.9182
|
|
|
|
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 = -23.08327962
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08327962 eV
|
|
|
|
energy without entropy = -23.08327962
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5725: real time 2.5749
|
|
HAMIL1: cpu time 11.2315: real time 11.2423
|
|
LRDIAG: cpu time 5.1609: real time 5.1654
|
|
LRDIIS: cpu time 28.6984: real time 28.7621
|
|
LRDIAG: cpu time 5.0086: real time 5.0123
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.6719: real time 52.7571
|
|
|
|
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 = -23.08328148
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08328148 eV
|
|
|
|
energy without entropy = -23.08328148
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3283: real time 2.3307
|
|
HAMIL1: cpu time 11.1574: real time 11.2381
|
|
LRDIAG: cpu time 5.1644: real time 5.1686
|
|
LRDIIS: cpu time 29.6007: real time 29.6731
|
|
LRDIAG: cpu time 5.0030: real time 5.0073
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.2539: real time 53.4178
|
|
|
|
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 = -23.08328170
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08328170 eV
|
|
|
|
energy without entropy = -23.08328170
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3453: real time 2.3478
|
|
HAMIL1: cpu time 11.2611: real time 11.2728
|
|
LRDIAG: cpu time 5.1476: real time 5.1520
|
|
LRDIIS: cpu time 29.7489: real time 29.8150
|
|
LRDIAG: cpu time 5.0169: real time 5.0206
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.5199: real time 53.6082
|
|
|
|
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 = -23.08328203
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08328203 eV
|
|
|
|
energy without entropy = -23.08328203
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3669: real time 2.4033
|
|
HAMIL1: cpu time 11.2628: real time 11.2729
|
|
LRDIAG: cpu time 5.1630: real time 5.1671
|
|
LRDIIS: cpu time 29.9701: real time 30.0370
|
|
LRDIAG: cpu time 4.9899: real time 4.9935
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.7529: real time 53.8739
|
|
|
|
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 = -23.08328220
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08328220 eV
|
|
|
|
energy without entropy = -23.08328220
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.000 46.167 -0.000
|
|
dielectric tensor component 2 : 0.000 7.254 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.9482: real time 2.9508
|
|
HAMIL1: cpu time 11.3744: real time 11.4213
|
|
LRDIAG: cpu time 5.3056: real time 5.3101
|
|
LRDIIS: cpu time 30.0984: real time 30.1633
|
|
LRDIAG: cpu time 7.2549: real time 7.2609
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.9816: real time 57.1065
|
|
|
|
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 = -23.47623937
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47623937 eV
|
|
|
|
energy without entropy = -23.47623937
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5324: real time 2.5348
|
|
HAMIL1: cpu time 11.2215: real time 11.2325
|
|
LRDIAG: cpu time 5.1462: real time 5.1501
|
|
LRDIIS: cpu time 26.6184: real time 26.6795
|
|
LRDIAG: cpu time 7.1870: real time 7.1921
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.7056: real time 52.7890
|
|
|
|
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 = -24.21016353
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.21016353 eV
|
|
|
|
energy without entropy = -24.21016353
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3990: real time 2.4013
|
|
HAMIL1: cpu time 11.2030: real time 11.2482
|
|
LRDIAG: cpu time 5.1427: real time 5.1478
|
|
LRDIIS: cpu time 26.9999: real time 27.0627
|
|
LRDIAG: cpu time 5.0143: real time 5.0179
|
|
--------------------------------------------
|
|
LOOP: cpu time 50.7590: real time 50.8780
|
|
|
|
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 = -24.22128012
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.22128012 eV
|
|
|
|
energy without entropy = -24.22128012
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3445: real time 2.3469
|
|
HAMIL1: cpu time 11.3698: real time 11.3798
|
|
LRDIAG: cpu time 5.1390: real time 5.1431
|
|
LRDIIS: cpu time 27.4499: real time 27.5129
|
|
LRDIAG: cpu time 5.0366: real time 5.0424
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.3399: real time 51.4252
|
|
|
|
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 = -24.22169624
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.22169624 eV
|
|
|
|
energy without entropy = -24.22169624
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.7795: real time 2.7820
|
|
HAMIL1: cpu time 11.2045: real time 11.2485
|
|
LRDIAG: cpu time 5.1405: real time 5.1444
|
|
LRDIIS: cpu time 27.8141: real time 27.8766
|
|
LRDIAG: cpu time 4.9848: real time 4.9887
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.9235: real time 52.0403
|
|
|
|
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 = -24.22172409
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.22172409 eV
|
|
|
|
energy without entropy = -24.22172409
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3221: real time 2.3245
|
|
HAMIL1: cpu time 11.2740: real time 11.2844
|
|
LRDIAG: cpu time 5.1370: real time 5.1412
|
|
LRDIIS: cpu time 28.6817: real time 28.7444
|
|
LRDIAG: cpu time 4.9906: real time 4.9943
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.4055: real time 52.4889
|
|
|
|
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 = -24.22172568
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.22172568 eV
|
|
|
|
energy without entropy = -24.22172568
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3608: real time 2.3633
|
|
HAMIL1: cpu time 11.1854: real time 11.2273
|
|
LRDIAG: cpu time 5.1504: real time 5.1542
|
|
LRDIIS: cpu time 29.3435: real time 29.4050
|
|
LRDIAG: cpu time 4.9890: real time 4.9924
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.0293: real time 53.1422
|
|
|
|
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 = -24.22172639
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.22172639 eV
|
|
|
|
energy without entropy = -24.22172639
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3839: real time 2.3865
|
|
HAMIL1: cpu time 11.2073: real time 11.2185
|
|
LRDIAG: cpu time 5.1569: real time 5.1609
|
|
LRDIIS: cpu time 29.3966: real time 29.4572
|
|
LRDIAG: cpu time 5.0018: real time 5.0054
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.1465: real time 53.2286
|
|
|
|
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 = -24.22172656
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.22172656 eV
|
|
|
|
energy without entropy = -24.22172656
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3977: real time 2.4001
|
|
HAMIL1: cpu time 11.1854: real time 11.2271
|
|
LRDIAG: cpu time 5.1508: real time 5.1549
|
|
LRDIIS: cpu time 29.5819: real time 29.6445
|
|
LRDIAG: cpu time 4.9895: real time 4.9929
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.3054: real time 53.4195
|
|
|
|
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 = -24.22172678
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.22172678 eV
|
|
|
|
energy without entropy = -24.22172678
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.442
|
|
dielectric tensor component 3 : 0.000 -0.000 7.562
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.257397 0.000008 0.000018
|
|
-0.000001 7.253649 -0.000011
|
|
0.000014 -0.000002 7.561866
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4136: real time 2.4160
|
|
HAMIL1: cpu time 11.2002: real time 11.2106
|
|
LRDIAG: cpu time 5.1542: real time 5.1585
|
|
LRDIIS: cpu time 29.7359: real time 29.7979
|
|
LRDIAG: cpu time 7.1044: real time 7.1418
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.6084: real time 55.7249
|
|
|
|
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 = -22.49199704
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.49199704 eV
|
|
|
|
energy without entropy = -22.49199704
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3821: real time 2.3844
|
|
HAMIL1: cpu time 11.2206: real time 11.2311
|
|
LRDIAG: cpu time 5.1475: real time 5.1512
|
|
LRDIIS: cpu time 26.6474: real time 26.7079
|
|
LRDIAG: cpu time 7.1034: real time 7.1083
|
|
MIXING: cpu time 0.0301: real time 0.0301
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.1460: real time 57.2317
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69608E+00 rms(broyden)= 0.69596E+00
|
|
rms(prec ) = 0.82051E+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 = -23.08775737
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08775737 eV
|
|
|
|
energy without entropy = -23.08775737
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3834: real time 2.3858
|
|
HAMIL1: cpu time 11.1645: real time 11.2070
|
|
LRDIAG: cpu time 5.1479: real time 5.1517
|
|
LRDIIS: cpu time 26.8268: real time 26.8614
|
|
LRDIAG: cpu time 4.9639: real time 4.9921
|
|
MIXING: cpu time 0.0297: real time 0.0298
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.1277: real time 55.2427
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41104E+00 rms(broyden)= 0.41103E+00
|
|
rms(prec ) = 0.47826E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3589
|
|
2.3589
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43851292
|
|
-V(xc)+E(xc) XCENC = 0.25248448
|
|
PAW double counting = 1.95173066 -1.94957274
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.25380774
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.43767825 eV
|
|
|
|
energy without entropy = -22.43767825
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3549: real time 2.3570
|
|
HAMIL1: cpu time 11.2004: real time 11.2103
|
|
LRDIAG: cpu time 5.1445: real time 5.1485
|
|
LRDIIS: cpu time 27.0226: real time 27.0815
|
|
LRDIAG: cpu time 4.9855: real time 4.9888
|
|
MIXING: cpu time 0.0305: real time 0.0305
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.3487: real time 55.4306
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64085E-01 rms(broyden)= 0.64083E-01
|
|
rms(prec ) = 0.72808E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2201
|
|
2.0636 2.3766
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33118954
|
|
-V(xc)+E(xc) XCENC = 1.41790283
|
|
PAW double counting = 10.44328000 -10.42996485
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.44662557
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.34659713 eV
|
|
|
|
energy without entropy = -22.34659713
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3846: real time 2.3869
|
|
HAMIL1: cpu time 11.1553: real time 11.1974
|
|
LRDIAG: cpu time 5.1442: real time 5.1480
|
|
LRDIIS: cpu time 27.1431: real time 27.2022
|
|
LRDIAG: cpu time 4.9886: real time 4.9919
|
|
MIXING: cpu time 0.0302: real time 0.0303
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.4606: real time 55.5745
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76426E-02 rms(broyden)= 0.76415E-02
|
|
rms(prec ) = 0.83494E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0218
|
|
1.5014 2.4717 2.0923
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40643365
|
|
-V(xc)+E(xc) XCENC = 1.54879926
|
|
PAW double counting = 10.34889758 -10.33342449
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54040885
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38257014 eV
|
|
|
|
energy without entropy = -22.38257014
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3535: real time 2.3557
|
|
HAMIL1: cpu time 11.2053: real time 11.2151
|
|
LRDIAG: cpu time 5.1439: real time 5.1576
|
|
LRDIIS: cpu time 27.8753: real time 27.9255
|
|
LRDIAG: cpu time 4.9909: real time 4.9943
|
|
MIXING: cpu time 0.0314: real time 0.0314
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.1704: real time 56.2853
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37136E-02 rms(broyden)= 0.37133E-02
|
|
rms(prec ) = 0.39855E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1201
|
|
1.0580 3.0523 1.8667 2.5032
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41942853
|
|
-V(xc)+E(xc) XCENC = 1.56269343
|
|
PAW double counting = 10.14609126 -10.13065920
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54632970
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38763274 eV
|
|
|
|
energy without entropy = -22.38763274
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3701: real time 2.3722
|
|
HAMIL1: cpu time 11.2324: real time 11.2428
|
|
LRDIAG: cpu time 5.1600: real time 5.1640
|
|
LRDIIS: cpu time 27.6768: real time 27.7369
|
|
LRDIAG: cpu time 5.0056: real time 5.0097
|
|
MIXING: cpu time 0.0304: real time 0.0305
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.0847: real time 56.1694
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.77188E-03 rms(broyden)= 0.77177E-03
|
|
rms(prec ) = 0.90726E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8672
|
|
2.8468 2.4394 1.9719 1.1584 0.9194
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42273482
|
|
-V(xc)+E(xc) XCENC = 1.56912797
|
|
PAW double counting = 9.94378562 -9.92844656
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55281311
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39108090 eV
|
|
|
|
energy without entropy = -22.39108090
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3251: real time 2.3274
|
|
HAMIL1: cpu time 11.2192: real time 11.2646
|
|
LRDIAG: cpu time 5.1609: real time 5.1654
|
|
LRDIIS: cpu time 28.4273: real time 28.4893
|
|
LRDIAG: cpu time 4.9870: real time 4.9911
|
|
MIXING: cpu time 0.0311: real time 0.0311
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.8262: real time 56.9485
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20100E-03 rms(broyden)= 0.20096E-03
|
|
rms(prec ) = 0.23482E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8901
|
|
2.9062 2.4539 2.0146 2.0146 0.9757 0.9757
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42537507
|
|
-V(xc)+E(xc) XCENC = 1.56980946
|
|
PAW double counting = 9.96945545 -9.95410795
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55069742
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39091553 eV
|
|
|
|
energy without entropy = -22.39091553
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5978: real time 2.6004
|
|
HAMIL1: cpu time 11.2529: real time 11.2636
|
|
LRDIAG: cpu time 5.1550: real time 5.1594
|
|
LRDIIS: cpu time 28.8851: real time 28.9529
|
|
LRDIAG: cpu time 5.0120: real time 5.0163
|
|
MIXING: cpu time 0.0192: real time 0.0192
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.5396: real time 57.6335
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.39597E-04 rms(broyden)= 0.39585E-04
|
|
rms(prec ) = 0.44485E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8260
|
|
2.8874 2.5021 2.3224 1.9164 1.2050 1.0192 0.9297
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42495784
|
|
-V(xc)+E(xc) XCENC = 1.56977524
|
|
PAW double counting = 9.97177503 -9.95641751
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55114993
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39097502 eV
|
|
|
|
energy without entropy = -22.39097502
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5489: real time 2.5864
|
|
HAMIL1: cpu time 11.2550: real time 11.2657
|
|
LRDIAG: cpu time 5.1742: real time 5.1787
|
|
LRDIIS: cpu time 30.8486: real time 30.9116
|
|
LRDIAG: cpu time 4.9825: real time 4.9862
|
|
MIXING: cpu time 0.0203: real time 0.0203
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.4534: real time 59.5766
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19115E-04 rms(broyden)= 0.19114E-04
|
|
rms(prec ) = 0.20627E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8850
|
|
2.9427 2.7136 2.4626 2.1635 1.8785 1.0063 0.9565 0.9565
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42495686
|
|
-V(xc)+E(xc) XCENC = 1.56975424
|
|
PAW double counting = 9.97181089 -9.95645396
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55113384
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39097953 eV
|
|
|
|
energy without entropy = -22.39097953
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3214: real time 2.3238
|
|
HAMIL1: cpu time 11.1896: real time 11.2317
|
|
LRDIAG: cpu time 5.1634: real time 5.1678
|
|
LRDIIS: cpu time 32.1330: real time 32.1982
|
|
LRDIAG: cpu time 4.9961: real time 5.0002
|
|
MIXING: cpu time 0.0209: real time 0.0210
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.4299: real time 60.5524
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.60985E-05 rms(broyden)= 0.60979E-05
|
|
rms(prec ) = 0.73480E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7912
|
|
2.9205 2.7506 2.4473 2.1360 1.9181 1.0587 1.0587 0.9441 0.8872
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42494084
|
|
-V(xc)+E(xc) XCENC = 1.56975987
|
|
PAW double counting = 9.97288706 -9.95752895
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55115936
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39098223 eV
|
|
|
|
energy without entropy = -22.39098223
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3097: real time 2.3120
|
|
HAMIL1: cpu time 11.3864: real time 11.3973
|
|
LRDIAG: cpu time 5.2404: real time 5.2452
|
|
LRDIIS: cpu time 33.6711: real time 33.7387
|
|
LRDIAG: cpu time 4.9561: real time 4.9913
|
|
MIXING: cpu time 0.0218: real time 0.0218
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.2147: real time 62.3392
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12641E-05 rms(broyden)= 0.12637E-05
|
|
rms(prec ) = 0.13956E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7422
|
|
2.9312 2.7280 2.4483 2.1645 1.8981 1.3945 1.0762 0.9429 0.9429 0.8949
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42494814
|
|
-V(xc)+E(xc) XCENC = 1.56975950
|
|
PAW double counting = 9.97282413 -9.95746627
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55115123
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39098201 eV
|
|
|
|
energy without entropy = -22.39098201
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3835: real time 2.3857
|
|
HAMIL1: cpu time 11.2726: real time 11.2834
|
|
LRDIAG: cpu time 5.1479: real time 5.1522
|
|
LRDIIS: cpu time 34.6922: real time 34.7624
|
|
LRDIAG: cpu time 4.9906: real time 4.9944
|
|
MIXING: cpu time 0.0350: real time 0.0351
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.0954: real time 63.2225
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.93416E-06 rms(broyden)= 0.93408E-06
|
|
rms(prec ) = 0.10919E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7088
|
|
2.9452 2.7434 2.4554 2.2300 1.8810 1.8810 1.0679 0.9807 0.9807 0.9223
|
|
0.7097
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42494931
|
|
-V(xc)+E(xc) XCENC = 1.56976014
|
|
PAW double counting = 9.97282400 -9.95746614
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55115079
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39098211 eV
|
|
|
|
energy without entropy = -22.39098211
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.384 0.000 0.000
|
|
dielectric tensor component 1 : 7.012 0.000 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0304: real time 0.0304
|
|
FORNL : cpu time 15.4719: real time 15.4833
|
|
STRESS: cpu time 23.0871: real time 23.1402
|
|
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 15.4760: real time 15.4882
|
|
STRESS: cpu time 23.3227: real time 23.3757
|
|
FORCOR: cpu time 0.0644: real time 0.0644
|
|
OFIELD: cpu time 0.0041: real time 0.0041
|
|
FORNLD: cpu time 514.0613: real time 515.0382
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00134 0.13869 48.61233 ( -0.00002 -0.00674 1.91261)
|
|
0.13871 0.00118 -0.00012 ( -0.00674 -0.00002 0.00000)
|
|
48.61237 -0.00019 0.00058 ( 1.91261 0.00000 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00002 0.00166 0.58304
|
|
0.00166 0.00001 -0.00000
|
|
0.58304 -0.00000 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.52011 2.67818 0.00001 0.00003 ( 0.21279 4.00000)
|
|
1.54402 4.45720 7.58777 2.65982 -0.00002 0.00001 ( 0.21294 4.00000)
|
|
0.00000 0.00000 0.00283 2.66939 0.00002 -0.00003 ( 0.21274 4.00000)
|
|
0.00000 0.00000 5.04904 2.68535 0.00005 0.00002 ( 0.21282 4.00000)
|
|
0.00000 3.56576 2.52011 2.67818 0.00002 -0.00001 ( 0.21279 4.00000)
|
|
0.00000 1.78288 7.58777 2.65984 -0.00002 0.00003 ( 0.21294 4.00000)
|
|
1.54402 2.67433 0.00283 2.66939 -0.00004 -0.00001 ( 0.21274 4.00000)
|
|
1.54402 2.67433 5.04904 2.68539 -0.00000 0.00001 ( 0.21282 4.00000)
|
|
1.54402 6.24009 2.52011 2.67816 0.00001 -0.00004 ( 0.21279 4.00000)
|
|
1.54402 9.80585 7.58777 2.65985 -0.00001 -0.00005 ( 0.21294 4.00000)
|
|
0.00000 5.34865 0.00283 2.66940 -0.00001 0.00001 ( 0.21274 4.00000)
|
|
0.00000 5.34865 5.04904 2.68538 0.00003 0.00001 ( 0.21282 4.00000)
|
|
0.00000 8.91441 2.52011 2.67821 -0.00006 0.00001 ( 0.21279 4.00000)
|
|
0.00000 7.13153 7.58777 2.65983 -0.00006 0.00002 ( 0.21294 4.00000)
|
|
1.54402 8.02298 0.00283 2.66939 -0.00001 -0.00001 ( 0.21274 4.00000)
|
|
1.54402 8.02298 5.04904 2.68538 0.00003 -0.00001 ( 0.21282 4.00000)
|
|
4.63208 0.89144 2.52011 2.67824 0.00002 -0.00001 ( 0.21279 4.00000)
|
|
4.63208 4.45720 7.58777 2.65982 -0.00002 -0.00003 ( 0.21294 4.00000)
|
|
3.08805 0.00000 0.00283 2.66939 0.00003 -0.00002 ( 0.21274 4.00000)
|
|
3.08805 0.00000 5.04904 2.68538 -0.00001 -0.00001 ( 0.21282 4.00000)
|
|
3.08805 3.56576 2.52011 2.67822 0.00003 0.00001 ( 0.21279 4.00000)
|
|
3.08805 1.78288 7.58777 2.65983 0.00000 -0.00003 ( 0.21294 4.00000)
|
|
4.63208 2.67433 0.00283 2.66941 -0.00003 0.00002 ( 0.21274 4.00000)
|
|
4.63208 2.67433 5.04904 2.68537 0.00002 0.00001 ( 0.21282 4.00000)
|
|
4.63208 6.24009 2.52011 2.67822 0.00004 0.00000 ( 0.21279 4.00000)
|
|
4.63208 9.80585 7.58777 2.65983 0.00002 0.00002 ( 0.21294 4.00000)
|
|
3.08805 5.34865 0.00283 2.66940 0.00003 0.00003 ( 0.21274 4.00000)
|
|
3.08805 5.34865 5.04904 2.68542 -0.00003 -0.00001 ( 0.21282 4.00000)
|
|
3.08805 8.91441 2.52011 2.67821 -0.00002 -0.00000 ( 0.21279 4.00000)
|
|
3.08805 7.13153 7.58777 2.65985 -0.00002 0.00001 ( 0.21294 4.00000)
|
|
4.63208 8.02298 0.00283 2.66943 0.00003 0.00000 ( 0.21274 4.00000)
|
|
4.63208 8.02298 5.04904 2.68542 0.00002 -0.00001 ( 0.21282 4.00000)
|
|
7.72012 0.89144 2.52011 2.67817 0.00005 0.00000 ( 0.21279 4.00000)
|
|
7.72012 4.45720 7.58777 2.65982 -0.00005 0.00001 ( 0.21294 4.00000)
|
|
6.17610 0.00000 0.00283 2.66941 0.00003 0.00002 ( 0.21274 4.00000)
|
|
6.17610 0.00000 5.04904 2.68538 -0.00002 0.00002 ( 0.21282 4.00000)
|
|
6.17610 3.56576 2.52011 2.67825 -0.00003 0.00001 ( 0.21279 4.00000)
|
|
6.17610 1.78288 7.58777 2.65984 -0.00004 0.00001 ( 0.21294 4.00000)
|
|
7.72012 2.67433 0.00283 2.66937 0.00001 0.00001 ( 0.21274 4.00000)
|
|
7.72012 2.67433 5.04904 2.68536 0.00001 0.00004 ( 0.21282 4.00000)
|
|
7.72012 6.24009 2.52011 2.67816 0.00001 -0.00001 ( 0.21279 4.00000)
|
|
7.72012 9.80585 7.58777 2.65984 0.00001 -0.00007 ( 0.21294 4.00000)
|
|
6.17610 5.34865 0.00283 2.66943 0.00002 0.00002 ( 0.21274 4.00000)
|
|
6.17610 5.34865 5.04904 2.68540 0.00003 0.00000 ( 0.21282 4.00000)
|
|
6.17610 8.91441 2.52011 2.67818 -0.00000 0.00001 ( 0.21279 4.00000)
|
|
6.17610 7.13153 7.58777 2.65981 0.00003 0.00001 ( 0.21294 4.00000)
|
|
7.72012 8.02298 0.00283 2.66944 -0.00002 0.00001 ( 0.21274 4.00000)
|
|
7.72012 8.02298 5.04904 2.68538 0.00001 -0.00001 ( 0.21282 4.00000)
|
|
10.80818 0.89144 2.52011 2.67820 0.00010 0.00001 ( 0.21279 4.00000)
|
|
10.80818 4.45720 7.58777 2.65984 -0.00001 0.00000 ( 0.21294 4.00000)
|
|
9.26415 0.00000 0.00283 2.66943 0.00005 -0.00001 ( 0.21274 4.00000)
|
|
9.26415 0.00000 5.04904 2.68543 0.00002 -0.00006 ( 0.21282 4.00000)
|
|
9.26415 3.56576 2.52011 2.67819 -0.00000 -0.00004 ( 0.21279 4.00000)
|
|
9.26415 1.78288 7.58777 2.65983 0.00001 -0.00001 ( 0.21294 4.00000)
|
|
10.80818 2.67433 0.00283 2.66940 0.00003 0.00001 ( 0.21274 4.00000)
|
|
10.80818 2.67433 5.04904 2.68539 -0.00001 0.00001 ( 0.21282 4.00000)
|
|
10.80818 6.24009 2.52011 2.67823 -0.00000 -0.00004 ( 0.21279 4.00000)
|
|
10.80818 9.80585 7.58777 2.65984 0.00003 -0.00003 ( 0.21294 4.00000)
|
|
9.26415 5.34865 0.00283 2.66940 0.00000 -0.00002 ( 0.21274 4.00000)
|
|
9.26415 5.34865 5.04904 2.68537 -0.00002 0.00001 ( 0.21282 4.00000)
|
|
9.26415 8.91441 2.52011 2.67822 0.00000 0.00002 ( 0.21279 4.00000)
|
|
9.26415 7.13153 7.58777 2.65981 -0.00006 0.00003 ( 0.21294 4.00000)
|
|
10.80818 8.02298 0.00283 2.66941 0.00000 -0.00001 ( 0.21274 4.00000)
|
|
10.80818 8.02298 5.04904 2.68541 0.00002 -0.00002 ( 0.21282 4.00000)
|
|
1.54402 0.89145 4.44749 -2.69733 0.00011 0.00002 ( -0.08971 4.00000)
|
|
1.54402 4.45721 9.46240 -2.69040 0.00004 0.00004 ( -0.08971 4.00000)
|
|
0.00000 0.00000 1.89907 -2.65175 0.00009 -0.00004 ( -0.08981 4.00000)
|
|
0.00000 0.00000 6.94288 -2.64778 -0.00013 0.00000 ( -0.08931 4.00000)
|
|
0.00000 3.56577 4.44749 -2.69738 -0.00006 -0.00001 ( -0.08971 4.00000)
|
|
0.00000 1.78289 9.46240 -2.69034 -0.00004 -0.00006 ( -0.08971 4.00000)
|
|
1.54402 2.67433 1.89907 -2.65174 0.00007 -0.00004 ( -0.08981 4.00000)
|
|
1.54402 2.67433 6.94288 -2.64775 -0.00004 0.00001 ( -0.08931 4.00000)
|
|
1.54402 6.24010 4.44749 -2.69735 -0.00004 -0.00014 ( -0.08971 4.00000)
|
|
1.54402 9.80586 9.46240 -2.69031 0.00002 -0.00009 ( -0.08971 4.00000)
|
|
0.00000 5.34865 1.89907 -2.65172 0.00005 -0.00003 ( -0.08981 4.00000)
|
|
0.00000 5.34865 6.94288 -2.64775 0.00003 -0.00005 ( -0.08931 4.00000)
|
|
0.00000 8.91442 4.44749 -2.69727 0.00002 0.00001 ( -0.08971 4.00000)
|
|
0.00000 7.13154 9.46240 -2.69037 0.00005 -0.00000 ( -0.08971 4.00000)
|
|
1.54402 8.02298 1.89907 -2.65178 -0.00001 -0.00008 ( -0.08981 4.00000)
|
|
1.54402 8.02298 6.94288 -2.64776 -0.00010 -0.00004 ( -0.08931 4.00000)
|
|
4.63208 0.89145 4.44749 -2.69733 0.00006 -0.00010 ( -0.08971 4.00000)
|
|
4.63208 4.45721 9.46240 -2.69038 -0.00003 -0.00004 ( -0.08971 4.00000)
|
|
3.08805 0.00000 1.89907 -2.65173 -0.00001 0.00004 ( -0.08981 4.00000)
|
|
3.08805 0.00000 6.94288 -2.64772 -0.00006 -0.00006 ( -0.08931 4.00000)
|
|
3.08805 3.56577 4.44749 -2.69731 0.00004 -0.00000 ( -0.08971 4.00000)
|
|
3.08805 1.78289 9.46240 -2.69044 -0.00004 -0.00001 ( -0.08971 4.00000)
|
|
4.63208 2.67433 1.89907 -2.65173 0.00000 -0.00000 ( -0.08981 4.00000)
|
|
4.63208 2.67433 6.94288 -2.64784 -0.00007 0.00001 ( -0.08931 4.00000)
|
|
4.63208 6.24010 4.44749 -2.69735 0.00002 -0.00003 ( -0.08971 4.00000)
|
|
4.63208 9.80586 9.46240 -2.69031 0.00004 -0.00003 ( -0.08971 4.00000)
|
|
3.08805 5.34865 1.89907 -2.65165 0.00003 0.00004 ( -0.08981 4.00000)
|
|
3.08805 5.34865 6.94288 -2.64771 0.00001 -0.00004 ( -0.08931 4.00000)
|
|
3.08805 8.91442 4.44749 -2.69730 0.00011 0.00001 ( -0.08971 4.00000)
|
|
3.08805 7.13154 9.46240 -2.69038 -0.00000 -0.00002 ( -0.08971 4.00000)
|
|
4.63208 8.02298 1.89907 -2.65166 0.00007 0.00004 ( -0.08981 4.00000)
|
|
4.63208 8.02298 6.94288 -2.64776 -0.00001 0.00003 ( -0.08931 4.00000)
|
|
7.72012 0.89145 4.44749 -2.69738 0.00001 0.00001 ( -0.08971 4.00000)
|
|
7.72012 4.45721 9.46240 -2.69034 0.00005 0.00002 ( -0.08971 4.00000)
|
|
6.17610 0.00000 1.89907 -2.65169 0.00006 -0.00010 ( -0.08981 4.00000)
|
|
6.17610 0.00000 6.94288 -2.64772 -0.00008 0.00000 ( -0.08931 4.00000)
|
|
6.17610 3.56577 4.44749 -2.69732 0.00004 0.00002 ( -0.08971 4.00000)
|
|
6.17610 1.78289 9.46240 -2.69031 -0.00001 0.00003 ( -0.08971 4.00000)
|
|
7.72012 2.67433 1.89907 -2.65177 -0.00002 0.00002 ( -0.08981 4.00000)
|
|
7.72012 2.67433 6.94288 -2.64784 -0.00002 0.00005 ( -0.08931 4.00000)
|
|
7.72012 6.24010 4.44749 -2.69733 0.00006 -0.00003 ( -0.08971 4.00000)
|
|
7.72012 9.80586 9.46240 -2.69031 -0.00009 -0.00003 ( -0.08971 4.00000)
|
|
6.17610 5.34865 1.89907 -2.65171 0.00004 0.00003 ( -0.08981 4.00000)
|
|
6.17610 5.34865 6.94288 -2.64779 -0.00006 -0.00003 ( -0.08931 4.00000)
|
|
6.17610 8.91442 4.44749 -2.69733 0.00002 0.00004 ( -0.08971 4.00000)
|
|
6.17610 7.13154 9.46240 -2.69043 -0.00005 0.00002 ( -0.08971 4.00000)
|
|
7.72012 8.02298 1.89907 -2.65174 0.00007 -0.00004 ( -0.08981 4.00000)
|
|
7.72012 8.02298 6.94288 -2.64773 -0.00001 -0.00002 ( -0.08931 4.00000)
|
|
10.80818 0.89145 4.44749 -2.69734 -0.00002 0.00000 ( -0.08971 4.00000)
|
|
10.80818 4.45721 9.46240 -2.69030 -0.00003 -0.00001 ( -0.08971 4.00000)
|
|
9.26415 0.00000 1.89907 -2.65170 0.00016 0.00006 ( -0.08981 4.00000)
|
|
9.26415 0.00000 6.94288 -2.64779 -0.00001 -0.00007 ( -0.08931 4.00000)
|
|
9.26415 3.56577 4.44749 -2.69731 -0.00000 -0.00002 ( -0.08971 4.00000)
|
|
9.26415 1.78289 9.46240 -2.69037 0.00003 -0.00000 ( -0.08971 4.00000)
|
|
10.80818 2.67433 1.89907 -2.65166 -0.00000 -0.00002 ( -0.08981 4.00000)
|
|
10.80818 2.67433 6.94288 -2.64782 0.00002 0.00001 ( -0.08931 4.00000)
|
|
10.80818 6.24010 4.44749 -2.69732 0.00001 -0.00000 ( -0.08971 4.00000)
|
|
10.80818 9.80586 9.46240 -2.69040 0.00004 0.00008 ( -0.08971 4.00000)
|
|
9.26415 5.34865 1.89907 -2.65174 -0.00009 -0.00006 ( -0.08981 4.00000)
|
|
9.26415 5.34865 6.94288 -2.64776 -0.00002 0.00001 ( -0.08931 4.00000)
|
|
9.26415 8.91442 4.44749 -2.69732 0.00006 0.00000 ( -0.08971 4.00000)
|
|
9.26415 7.13154 9.46240 -2.69038 -0.00006 0.00002 ( -0.08971 4.00000)
|
|
10.80818 8.02298 1.89907 -2.65177 0.00001 0.00003 ( -0.08981 4.00000)
|
|
10.80818 8.02298 6.94288 -2.64777 -0.00009 0.00002 ( -0.08931 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.09033 0.00051 -0.00066
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4476: real time 2.4497
|
|
HAMIL1: cpu time 11.1331: real time 11.1419
|
|
LRDIAG: cpu time 5.2445: real time 5.2478
|
|
LRDIIS: cpu time 29.6162: real time 29.6734
|
|
LRDIAG: cpu time 7.2213: real time 7.2297
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.6628: real time 55.7426
|
|
|
|
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 = -22.48466893
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48466893 eV
|
|
|
|
energy without entropy = -22.48466893
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3652: real time 2.3937
|
|
HAMIL1: cpu time 11.1798: real time 11.1889
|
|
LRDIAG: cpu time 5.1358: real time 5.1404
|
|
LRDIIS: cpu time 26.5921: real time 26.6561
|
|
LRDIAG: cpu time 7.1300: real time 7.1361
|
|
MIXING: cpu time 0.0292: real time 0.0293
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.0308: real time 57.1473
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69602E+00 rms(broyden)= 0.69572E+00
|
|
rms(prec ) = 0.82027E+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 = -23.07371922
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07371922 eV
|
|
|
|
energy without entropy = -23.07371922
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3113: real time 2.3144
|
|
HAMIL1: cpu time 11.2251: real time 11.2694
|
|
LRDIAG: cpu time 5.1809: real time 5.1856
|
|
LRDIIS: cpu time 26.8561: real time 26.8854
|
|
LRDIAG: cpu time 4.9790: real time 5.0122
|
|
MIXING: cpu time 0.0390: real time 0.0391
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.2398: real time 55.3583
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41087E+00 rms(broyden)= 0.41086E+00
|
|
rms(prec ) = 0.47808E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3587
|
|
2.3587
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43849818
|
|
-V(xc)+E(xc) XCENC = 0.25273927
|
|
PAW double counting = 1.95153328 -1.94937484
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23953246
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.42313293 eV
|
|
|
|
energy without entropy = -22.42313293
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.6785: real time 2.6821
|
|
HAMIL1: cpu time 11.4443: real time 11.4613
|
|
LRDIAG: cpu time 5.2232: real time 5.2291
|
|
LRDIIS: cpu time 27.0488: real time 27.1075
|
|
LRDIAG: cpu time 4.9948: real time 4.9992
|
|
MIXING: cpu time 0.0302: real time 0.0302
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.0286: real time 56.1219
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64022E-01 rms(broyden)= 0.64016E-01
|
|
rms(prec ) = 0.72723E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2190
|
|
2.0574 2.3806
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33021703
|
|
-V(xc)+E(xc) XCENC = 1.41737438
|
|
PAW double counting = 10.44674900 -10.43343045
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.43293989
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.33246398 eV
|
|
|
|
energy without entropy = -22.33246398
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4846: real time 2.4877
|
|
HAMIL1: cpu time 11.4891: real time 11.5318
|
|
LRDIAG: cpu time 5.1330: real time 5.1368
|
|
LRDIIS: cpu time 27.2060: real time 27.2647
|
|
LRDIAG: cpu time 4.9952: real time 4.9994
|
|
MIXING: cpu time 0.0300: real time 0.0300
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.9537: real time 56.0698
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76749E-02 rms(broyden)= 0.76731E-02
|
|
rms(prec ) = 0.83788E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0142
|
|
1.4769 2.4659 2.0999
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40670242
|
|
-V(xc)+E(xc) XCENC = 1.54880262
|
|
PAW double counting = 10.35232209 -10.33684510
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52590823
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36833102 eV
|
|
|
|
energy without entropy = -22.36833102
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.5554: real time 2.5594
|
|
HAMIL1: cpu time 11.2477: real time 11.2596
|
|
LRDIAG: cpu time 5.1878: real time 5.1947
|
|
LRDIIS: cpu time 27.8505: real time 27.9067
|
|
LRDIAG: cpu time 4.9917: real time 4.9948
|
|
MIXING: cpu time 0.0305: real time 0.0305
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.4442: real time 56.5578
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37219E-02 rms(broyden)= 0.37213E-02
|
|
rms(prec ) = 0.39996E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1058
|
|
1.0499 3.0034 1.8639 2.5060
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41874404
|
|
-V(xc)+E(xc) XCENC = 1.56222478
|
|
PAW double counting = 10.14597363 -10.13054241
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53226690
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37335494 eV
|
|
|
|
energy without entropy = -22.37335494
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3077: real time 2.3098
|
|
HAMIL1: cpu time 11.1983: real time 11.2070
|
|
LRDIAG: cpu time 5.1555: real time 5.1587
|
|
LRDIIS: cpu time 27.7162: real time 27.7697
|
|
LRDIAG: cpu time 4.9961: real time 4.9995
|
|
MIXING: cpu time 0.0312: real time 0.0313
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.0164: real time 56.0905
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.74612E-03 rms(broyden)= 0.74588E-03
|
|
rms(prec ) = 0.88517E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8676
|
|
2.8245 2.4318 1.9792 0.9409 1.1617
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42225690
|
|
-V(xc)+E(xc) XCENC = 1.56871840
|
|
PAW double counting = 9.94495516 -9.92961917
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53858427
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37678678 eV
|
|
|
|
energy without entropy = -22.37678678
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3173: real time 2.3195
|
|
HAMIL1: cpu time 11.1576: real time 11.1955
|
|
LRDIAG: cpu time 5.1340: real time 5.1372
|
|
LRDIIS: cpu time 28.4245: real time 28.4792
|
|
LRDIAG: cpu time 4.9936: real time 4.9967
|
|
MIXING: cpu time 0.0197: real time 0.0198
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.6535: real time 56.7572
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21175E-03 rms(broyden)= 0.21163E-03
|
|
rms(prec ) = 0.24753E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8607
|
|
2.9034 2.4568 1.9235 1.9235 0.9783 0.9783
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42500814
|
|
-V(xc)+E(xc) XCENC = 1.56951376
|
|
PAW double counting = 9.96887257 -9.95352837
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53651323
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37666341 eV
|
|
|
|
energy without entropy = -22.37666341
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4007: real time 2.4026
|
|
HAMIL1: cpu time 11.3383: real time 11.3475
|
|
LRDIAG: cpu time 5.1506: real time 5.1542
|
|
LRDIIS: cpu time 28.8371: real time 28.8915
|
|
LRDIAG: cpu time 4.9924: real time 4.9951
|
|
MIXING: cpu time 0.0200: real time 0.0200
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.3461: real time 57.4207
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.52904E-04 rms(broyden)= 0.52880E-04
|
|
rms(prec ) = 0.57417E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8207
|
|
2.8842 2.4924 2.3022 1.9125 1.1972 1.0281 0.9286
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42456357
|
|
-V(xc)+E(xc) XCENC = 1.56948055
|
|
PAW double counting = 9.96900206 -9.95364985
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53700238
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37673319 eV
|
|
|
|
energy without entropy = -22.37673319
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3536: real time 2.3837
|
|
HAMIL1: cpu time 11.1998: real time 11.2086
|
|
LRDIAG: cpu time 5.1392: real time 5.1425
|
|
LRDIIS: cpu time 30.6565: real time 30.7134
|
|
LRDIAG: cpu time 4.9887: real time 4.9917
|
|
MIXING: cpu time 0.0201: real time 0.0201
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.9651: real time 59.0705
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19827E-04 rms(broyden)= 0.19823E-04
|
|
rms(prec ) = 0.21625E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8201
|
|
2.9096 2.5111 2.4870 2.0125 1.6464 1.0691 0.9627 0.9627
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42457102
|
|
-V(xc)+E(xc) XCENC = 1.56946355
|
|
PAW double counting = 9.97023383 -9.95488057
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53698230
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37673651 eV
|
|
|
|
energy without entropy = -22.37673651
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3039: real time 2.3058
|
|
HAMIL1: cpu time 11.1867: real time 11.2252
|
|
LRDIAG: cpu time 5.1491: real time 5.1530
|
|
LRDIIS: cpu time 31.9201: real time 31.9768
|
|
LRDIAG: cpu time 4.9888: real time 4.9916
|
|
MIXING: cpu time 0.0205: real time 0.0205
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.1717: real time 60.2782
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75239E-05 rms(broyden)= 0.75228E-05
|
|
rms(prec ) = 0.89460E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7926
|
|
2.9251 2.7226 2.4472 2.0641 1.9076 1.1701 1.0409 0.9598 0.8958
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42455563
|
|
-V(xc)+E(xc) XCENC = 1.56947103
|
|
PAW double counting = 9.97118139 -9.95582691
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53700932
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37673944 eV
|
|
|
|
energy without entropy = -22.37673944
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3054: real time 2.3076
|
|
HAMIL1: cpu time 11.2119: real time 11.2210
|
|
LRDIAG: cpu time 5.1501: real time 5.1542
|
|
LRDIIS: cpu time 33.4364: real time 33.4965
|
|
LRDIAG: cpu time 4.9632: real time 4.9946
|
|
MIXING: cpu time 0.0212: real time 0.0213
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.6985: real time 61.8090
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13907E-05 rms(broyden)= 0.13897E-05
|
|
rms(prec ) = 0.15100E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7368
|
|
2.9264 2.6895 2.4420 2.1644 1.8913 1.2045 1.2045 0.9559 0.9559 0.9335
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42456067
|
|
-V(xc)+E(xc) XCENC = 1.56946935
|
|
PAW double counting = 9.97122642 -9.95587217
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53700279
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37673987 eV
|
|
|
|
energy without entropy = -22.37673987
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2972: real time 2.2995
|
|
HAMIL1: cpu time 11.2353: real time 11.2468
|
|
LRDIAG: cpu time 5.1330: real time 5.1367
|
|
LRDIIS: cpu time 34.5526: real time 34.6175
|
|
LRDIAG: cpu time 4.9813: real time 4.9855
|
|
MIXING: cpu time 0.0347: real time 0.0348
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.8360: real time 62.9261
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10225E-05 rms(broyden)= 0.10224E-05
|
|
rms(prec ) = 0.11993E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6858
|
|
2.9308 2.7120 2.4366 2.2229 1.8914 1.5092 1.1942 0.9831 0.9831 0.9419
|
|
0.7380
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42456113
|
|
-V(xc)+E(xc) XCENC = 1.56946986
|
|
PAW double counting = 9.97123967 -9.95588543
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53700292
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37673995 eV
|
|
|
|
energy without entropy = -22.37673995
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3460: real time 2.3774
|
|
HAMIL1: cpu time 11.2287: real time 11.2391
|
|
LRDIAG: cpu time 5.1374: real time 5.1415
|
|
LRDIIS: cpu time 35.1871: real time 35.2527
|
|
LRDIAG: cpu time 4.9810: real time 4.9847
|
|
MIXING: cpu time 0.0350: real time 0.0351
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.5180: real time 63.6368
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.44742E-06 rms(broyden)= 0.44734E-06
|
|
rms(prec ) = 0.49962E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6367
|
|
2.9358 2.7209 2.4339 2.2532 1.8707 1.7239 1.2123 1.0050 1.0050 0.9395
|
|
0.8266 0.7135
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42456214
|
|
-V(xc)+E(xc) XCENC = 1.56946996
|
|
PAW double counting = 9.97124423 -9.95589002
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53700190
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37673987 eV
|
|
|
|
energy without entropy = -22.37673987
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.000 44.356 -0.000
|
|
dielectric tensor component 2 : 0.000 7.008 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0304: real time 0.0305
|
|
FORNL : cpu time 15.4212: real time 15.4611
|
|
STRESS: cpu time 23.3701: real time 23.4378
|
|
FORCOR: cpu time 0.0642: real time 0.0646
|
|
OFIELD: cpu time 0.0045: real time 0.0045
|
|
FORLOC: cpu time 0.0305: real time 0.0305
|
|
FORNL : cpu time 15.4814: real time 15.4933
|
|
STRESS: cpu time 23.0735: real time 23.1709
|
|
FORCOR: cpu time 0.0644: real time 0.0644
|
|
OFIELD: cpu time 0.0039: real time 0.0039
|
|
FORNLD: cpu time 511.6438: real time 512.6930
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
0.13923 0.00029 -0.00017 ( -0.00674 -0.00000 -0.00000)
|
|
0.00028 -0.13845 48.60932 ( -0.00000 0.00671 1.91268)
|
|
-0.00017 48.60926 0.00046 ( -0.00000 1.91268 -0.00003)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.00167 0.00000 -0.00000
|
|
0.00000 -0.00166 0.58300
|
|
-0.00000 0.58300 0.00001
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.52011 0.00002 2.67836 0.00001 ( 0.21279 4.00000)
|
|
1.54402 4.45720 7.58777 -0.00002 2.66011 -0.00005 ( 0.21294 4.00000)
|
|
0.00000 0.00000 0.00283 0.00004 2.66955 -0.00001 ( 0.21274 4.00000)
|
|
0.00000 0.00000 5.04904 -0.00003 2.68555 -0.00000 ( 0.21282 4.00000)
|
|
0.00000 3.56576 2.52011 0.00000 2.67836 -0.00003 ( 0.21279 4.00000)
|
|
0.00000 1.78288 7.58777 0.00001 2.66009 -0.00002 ( 0.21294 4.00000)
|
|
1.54402 2.67433 0.00283 0.00001 2.66956 0.00000 ( 0.21274 4.00000)
|
|
1.54402 2.67433 5.04904 0.00007 2.68554 -0.00002 ( 0.21282 4.00000)
|
|
1.54402 6.24009 2.52011 0.00001 2.67839 -0.00001 ( 0.21279 4.00000)
|
|
1.54402 9.80585 7.58777 -0.00001 2.66001 0.00006 ( 0.21294 4.00000)
|
|
0.00000 5.34865 0.00283 0.00003 2.66964 -0.00001 ( 0.21274 4.00000)
|
|
0.00000 5.34865 5.04904 0.00005 2.68551 -0.00000 ( 0.21282 4.00000)
|
|
0.00000 8.91441 2.52011 0.00003 2.67833 -0.00002 ( 0.21279 4.00000)
|
|
0.00000 7.13153 7.58777 -0.00001 2.66000 0.00000 ( 0.21294 4.00000)
|
|
1.54402 8.02298 0.00283 0.00001 2.66960 0.00002 ( 0.21274 4.00000)
|
|
1.54402 8.02298 5.04904 -0.00000 2.68555 0.00000 ( 0.21282 4.00000)
|
|
4.63208 0.89144 2.52011 -0.00000 2.67833 -0.00000 ( 0.21279 4.00000)
|
|
4.63208 4.45720 7.58777 -0.00001 2.66007 -0.00003 ( 0.21294 4.00000)
|
|
3.08805 0.00000 0.00283 -0.00006 2.66959 -0.00003 ( 0.21274 4.00000)
|
|
3.08805 0.00000 5.04904 -0.00002 2.68549 0.00003 ( 0.21282 4.00000)
|
|
3.08805 3.56576 2.52011 0.00007 2.67841 0.00007 ( 0.21279 4.00000)
|
|
3.08805 1.78288 7.58777 0.00001 2.66005 0.00001 ( 0.21294 4.00000)
|
|
4.63208 2.67433 0.00283 -0.00002 2.66955 0.00002 ( 0.21274 4.00000)
|
|
4.63208 2.67433 5.04904 -0.00006 2.68558 -0.00003 ( 0.21282 4.00000)
|
|
4.63208 6.24009 2.52011 -0.00004 2.67840 0.00005 ( 0.21279 4.00000)
|
|
4.63208 9.80585 7.58777 -0.00003 2.66008 -0.00004 ( 0.21294 4.00000)
|
|
3.08805 5.34865 0.00283 0.00001 2.66953 0.00001 ( 0.21274 4.00000)
|
|
3.08805 5.34865 5.04904 0.00007 2.68547 -0.00002 ( 0.21282 4.00000)
|
|
3.08805 8.91441 2.52011 -0.00003 2.67830 0.00004 ( 0.21279 4.00000)
|
|
3.08805 7.13153 7.58777 0.00001 2.66005 -0.00003 ( 0.21294 4.00000)
|
|
4.63208 8.02298 0.00283 -0.00002 2.66958 -0.00000 ( 0.21274 4.00000)
|
|
4.63208 8.02298 5.04904 0.00005 2.68550 -0.00002 ( 0.21282 4.00000)
|
|
7.72012 0.89144 2.52011 0.00003 2.67841 -0.00003 ( 0.21279 4.00000)
|
|
7.72012 4.45720 7.58777 -0.00002 2.66000 -0.00000 ( 0.21294 4.00000)
|
|
6.17610 0.00000 0.00283 0.00001 2.66959 0.00001 ( 0.21274 4.00000)
|
|
6.17610 0.00000 5.04904 -0.00002 2.68553 -0.00003 ( 0.21282 4.00000)
|
|
6.17610 3.56576 2.52011 0.00000 2.67833 -0.00001 ( 0.21279 4.00000)
|
|
6.17610 1.78288 7.58777 -0.00002 2.66005 -0.00003 ( 0.21294 4.00000)
|
|
7.72012 2.67433 0.00283 0.00000 2.66960 0.00001 ( 0.21274 4.00000)
|
|
7.72012 2.67433 5.04904 0.00002 2.68550 -0.00003 ( 0.21282 4.00000)
|
|
7.72012 6.24009 2.52011 -0.00002 2.67836 0.00005 ( 0.21279 4.00000)
|
|
7.72012 9.80585 7.58777 -0.00003 2.66010 0.00001 ( 0.21294 4.00000)
|
|
6.17610 5.34865 0.00283 0.00008 2.66956 -0.00001 ( 0.21274 4.00000)
|
|
6.17610 5.34865 5.04904 0.00000 2.68557 -0.00005 ( 0.21282 4.00000)
|
|
6.17610 8.91441 2.52011 -0.00002 2.67835 -0.00000 ( 0.21279 4.00000)
|
|
6.17610 7.13153 7.58777 -0.00002 2.66006 -0.00004 ( 0.21294 4.00000)
|
|
7.72012 8.02298 0.00283 0.00002 2.66961 0.00002 ( 0.21274 4.00000)
|
|
7.72012 8.02298 5.04904 0.00001 2.68552 -0.00004 ( 0.21282 4.00000)
|
|
10.80818 0.89144 2.52011 -0.00001 2.67839 -0.00000 ( 0.21279 4.00000)
|
|
10.80818 4.45720 7.58777 -0.00000 2.66007 -0.00005 ( 0.21294 4.00000)
|
|
9.26415 0.00000 0.00283 -0.00001 2.66956 0.00000 ( 0.21274 4.00000)
|
|
9.26415 0.00000 5.04904 0.00003 2.68552 -0.00002 ( 0.21282 4.00000)
|
|
9.26415 3.56576 2.52011 -0.00003 2.67834 -0.00001 ( 0.21279 4.00000)
|
|
9.26415 1.78288 7.58777 0.00002 2.66006 -0.00001 ( 0.21294 4.00000)
|
|
10.80818 2.67433 0.00283 -0.00002 2.66954 0.00003 ( 0.21274 4.00000)
|
|
10.80818 2.67433 5.04904 -0.00001 2.68547 -0.00005 ( 0.21282 4.00000)
|
|
10.80818 6.24009 2.52011 -0.00001 2.67833 0.00003 ( 0.21279 4.00000)
|
|
10.80818 9.80585 7.58777 0.00001 2.66005 0.00002 ( 0.21294 4.00000)
|
|
9.26415 5.34865 0.00283 -0.00006 2.66956 -0.00002 ( 0.21274 4.00000)
|
|
9.26415 5.34865 5.04904 -0.00003 2.68550 0.00003 ( 0.21282 4.00000)
|
|
9.26415 8.91441 2.52011 0.00003 2.67839 0.00007 ( 0.21279 4.00000)
|
|
9.26415 7.13153 7.58777 -0.00001 2.66000 0.00001 ( 0.21294 4.00000)
|
|
10.80818 8.02298 0.00283 -0.00001 2.66956 -0.00004 ( 0.21274 4.00000)
|
|
10.80818 8.02298 5.04904 -0.00000 2.68557 0.00001 ( 0.21282 4.00000)
|
|
1.54402 0.89145 4.44749 0.00009 -2.69687 -0.00001 ( -0.08971 4.00000)
|
|
1.54402 4.45721 9.46240 0.00005 -2.68983 0.00003 ( -0.08971 4.00000)
|
|
0.00000 0.00000 1.89907 0.00002 -2.65138 -0.00004 ( -0.08981 4.00000)
|
|
0.00000 0.00000 6.94288 -0.00003 -2.64736 0.00000 ( -0.08931 4.00000)
|
|
0.00000 3.56577 4.44749 -0.00000 -2.69702 0.00001 ( -0.08971 4.00000)
|
|
0.00000 1.78289 9.46240 0.00002 -2.68986 -0.00008 ( -0.08971 4.00000)
|
|
1.54402 2.67433 1.89907 0.00003 -2.65137 0.00006 ( -0.08981 4.00000)
|
|
1.54402 2.67433 6.94288 -0.00008 -2.64730 -0.00006 ( -0.08931 4.00000)
|
|
1.54402 6.24010 4.44749 -0.00007 -2.69702 0.00001 ( -0.08971 4.00000)
|
|
1.54402 9.80586 9.46240 -0.00005 -2.68981 -0.00001 ( -0.08971 4.00000)
|
|
0.00000 5.34865 1.89907 0.00013 -2.65133 0.00008 ( -0.08981 4.00000)
|
|
0.00000 5.34865 6.94288 -0.00002 -2.64736 0.00003 ( -0.08931 4.00000)
|
|
0.00000 8.91442 4.44749 0.00006 -2.69689 0.00008 ( -0.08971 4.00000)
|
|
0.00000 7.13154 9.46240 0.00005 -2.68982 0.00005 ( -0.08971 4.00000)
|
|
1.54402 8.02298 1.89907 0.00001 -2.65143 -0.00002 ( -0.08981 4.00000)
|
|
1.54402 8.02298 6.94288 -0.00007 -2.64737 0.00008 ( -0.08931 4.00000)
|
|
4.63208 0.89145 4.44749 0.00012 -2.69693 0.00003 ( -0.08971 4.00000)
|
|
4.63208 4.45721 9.46240 -0.00007 -2.68990 0.00002 ( -0.08971 4.00000)
|
|
3.08805 0.00000 1.89907 -0.00005 -2.65137 -0.00008 ( -0.08981 4.00000)
|
|
3.08805 0.00000 6.94288 0.00003 -2.64741 -0.00000 ( -0.08931 4.00000)
|
|
3.08805 3.56577 4.44749 0.00013 -2.69693 0.00003 ( -0.08971 4.00000)
|
|
3.08805 1.78289 9.46240 0.00003 -2.68985 0.00001 ( -0.08971 4.00000)
|
|
4.63208 2.67433 1.89907 -0.00004 -2.65130 -0.00007 ( -0.08981 4.00000)
|
|
4.63208 2.67433 6.94288 -0.00008 -2.64738 0.00004 ( -0.08931 4.00000)
|
|
4.63208 6.24010 4.44749 -0.00009 -2.69701 -0.00002 ( -0.08971 4.00000)
|
|
4.63208 9.80586 9.46240 0.00005 -2.68983 0.00000 ( -0.08971 4.00000)
|
|
3.08805 5.34865 1.89907 0.00003 -2.65121 0.00011 ( -0.08981 4.00000)
|
|
3.08805 5.34865 6.94288 0.00003 -2.64732 -0.00003 ( -0.08931 4.00000)
|
|
3.08805 8.91442 4.44749 0.00000 -2.69694 0.00001 ( -0.08971 4.00000)
|
|
3.08805 7.13154 9.46240 0.00003 -2.68973 0.00005 ( -0.08971 4.00000)
|
|
4.63208 8.02298 1.89907 0.00008 -2.65122 0.00005 ( -0.08981 4.00000)
|
|
4.63208 8.02298 6.94288 -0.00003 -2.64732 -0.00004 ( -0.08931 4.00000)
|
|
7.72012 0.89145 4.44749 -0.00001 -2.69696 0.00000 ( -0.08971 4.00000)
|
|
7.72012 4.45721 9.46240 -0.00002 -2.68982 0.00004 ( -0.08971 4.00000)
|
|
6.17610 0.00000 1.89907 0.00002 -2.65135 -0.00000 ( -0.08981 4.00000)
|
|
6.17610 0.00000 6.94288 -0.00004 -2.64733 -0.00003 ( -0.08931 4.00000)
|
|
6.17610 3.56577 4.44749 0.00012 -2.69686 0.00001 ( -0.08971 4.00000)
|
|
6.17610 1.78289 9.46240 0.00004 -2.68977 -0.00002 ( -0.08971 4.00000)
|
|
7.72012 2.67433 1.89907 0.00002 -2.65150 -0.00001 ( -0.08981 4.00000)
|
|
7.72012 2.67433 6.94288 -0.00005 -2.64737 0.00004 ( -0.08931 4.00000)
|
|
7.72012 6.24010 4.44749 0.00000 -2.69685 -0.00004 ( -0.08971 4.00000)
|
|
7.72012 9.80586 9.46240 -0.00004 -2.68987 0.00005 ( -0.08971 4.00000)
|
|
6.17610 5.34865 1.89907 0.00010 -2.65132 0.00005 ( -0.08981 4.00000)
|
|
6.17610 5.34865 6.94288 -0.00006 -2.64738 -0.00001 ( -0.08931 4.00000)
|
|
6.17610 8.91442 4.44749 -0.00006 -2.69706 -0.00001 ( -0.08971 4.00000)
|
|
6.17610 7.13154 9.46240 0.00000 -2.68989 -0.00002 ( -0.08971 4.00000)
|
|
7.72012 8.02298 1.89907 0.00005 -2.65127 -0.00001 ( -0.08981 4.00000)
|
|
7.72012 8.02298 6.94288 -0.00006 -2.64729 -0.00005 ( -0.08931 4.00000)
|
|
10.80818 0.89145 4.44749 -0.00004 -2.69696 0.00010 ( -0.08971 4.00000)
|
|
10.80818 4.45721 9.46240 0.00002 -2.68982 -0.00007 ( -0.08971 4.00000)
|
|
9.26415 0.00000 1.89907 0.00004 -2.65121 0.00003 ( -0.08981 4.00000)
|
|
9.26415 0.00000 6.94288 0.00004 -2.64730 0.00001 ( -0.08931 4.00000)
|
|
9.26415 3.56577 4.44749 -0.00002 -2.69698 -0.00004 ( -0.08971 4.00000)
|
|
9.26415 1.78289 9.46240 0.00000 -2.68979 0.00003 ( -0.08971 4.00000)
|
|
10.80818 2.67433 1.89907 0.00009 -2.65122 -0.00001 ( -0.08981 4.00000)
|
|
10.80818 2.67433 6.94288 -0.00011 -2.64726 0.00002 ( -0.08931 4.00000)
|
|
10.80818 6.24010 4.44749 0.00005 -2.69695 0.00002 ( -0.08971 4.00000)
|
|
10.80818 9.80586 9.46240 -0.00004 -2.68989 -0.00002 ( -0.08971 4.00000)
|
|
9.26415 5.34865 1.89907 -0.00000 -2.65149 -0.00001 ( -0.08981 4.00000)
|
|
9.26415 5.34865 6.94288 -0.00006 -2.64736 0.00002 ( -0.08931 4.00000)
|
|
9.26415 8.91442 4.44749 0.00007 -2.69692 -0.00001 ( -0.08971 4.00000)
|
|
9.26415 7.13154 9.46240 0.00002 -2.68978 -0.00002 ( -0.08971 4.00000)
|
|
10.80818 8.02298 1.89907 -0.00004 -2.65135 -0.00005 ( -0.08981 4.00000)
|
|
10.80818 8.02298 6.94288 -0.00002 -2.64735 0.00004 ( -0.08931 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00036 0.12900 0.00015
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.4718: real time 2.4808
|
|
HAMIL1: cpu time 11.1646: real time 11.2157
|
|
LRDIAG: cpu time 5.1394: real time 5.1422
|
|
LRDIIS: cpu time 29.6822: real time 29.7347
|
|
LRDIAG: cpu time 7.0757: real time 7.0803
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.5338: real time 55.6538
|
|
|
|
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 = -23.47623937
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47623937 eV
|
|
|
|
energy without entropy = -23.47623937
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.3119: real time 2.3137
|
|
HAMIL1: cpu time 11.1387: real time 11.1455
|
|
LRDIAG: cpu time 5.0920: real time 5.1206
|
|
LRDIIS: cpu time 26.4138: real time 26.4368
|
|
LRDIAG: cpu time 7.0979: real time 7.1113
|
|
MIXING: cpu time 0.0283: real time 0.0284
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.6724: real time 56.7652
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70307E+00 rms(broyden)= 0.70267E+00
|
|
rms(prec ) = 0.82593E+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 = -24.21016353
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.21016353 eV
|
|
|
|
energy without entropy = -24.21016353
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2828: real time 2.2846
|
|
HAMIL1: cpu time 11.1855: real time 11.1945
|
|
LRDIAG: cpu time 5.1342: real time 5.1373
|
|
LRDIIS: cpu time 26.6215: real time 26.6703
|
|
LRDIAG: cpu time 4.9776: real time 4.9810
|
|
MIXING: cpu time 0.0295: real time 0.0296
|
|
--------------------------------------------
|
|
LOOP: cpu time 54.8318: real time 54.9011
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41533E+00 rms(broyden)= 0.41531E+00
|
|
rms(prec ) = 0.48163E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3485
|
|
2.3485
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43951326
|
|
-V(xc)+E(xc) XCENC = 0.25643212
|
|
PAW double counting = 1.98552645 -1.98316379
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.39541216
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.57613064 eV
|
|
|
|
energy without entropy = -23.57613064
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2803: real time 2.2823
|
|
HAMIL1: cpu time 11.1526: real time 11.1877
|
|
LRDIAG: cpu time 5.1326: real time 5.1361
|
|
LRDIIS: cpu time 27.1473: real time 27.1985
|
|
LRDIAG: cpu time 4.9940: real time 4.9973
|
|
MIXING: cpu time 0.0287: real time 0.0287
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.3526: real time 55.4510
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65356E-01 rms(broyden)= 0.65351E-01
|
|
rms(prec ) = 0.74334E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1053
|
|
1.7934 2.4173
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.31534815
|
|
-V(xc)+E(xc) XCENC = 1.42604968
|
|
PAW double counting = 10.74396986 -10.72958878
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.61634105
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.49125845 eV
|
|
|
|
energy without entropy = -23.49125845
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2747: real time 2.2768
|
|
HAMIL1: cpu time 11.1937: real time 11.2029
|
|
LRDIAG: cpu time 5.1278: real time 5.1314
|
|
LRDIIS: cpu time 27.1029: real time 27.1539
|
|
LRDIAG: cpu time 4.9937: real time 4.9969
|
|
MIXING: cpu time 0.0302: real time 0.0303
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.3389: real time 55.4115
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13426E-01 rms(broyden)= 0.13424E-01
|
|
rms(prec ) = 0.15025E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9999
|
|
1.4285 2.4325 2.1387
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42010067
|
|
-V(xc)+E(xc) XCENC = 1.56452512
|
|
PAW double counting = 11.02935804 -11.01278929
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.68622341
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52523021 eV
|
|
|
|
energy without entropy = -23.52523021
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2800: real time 2.2821
|
|
HAMIL1: cpu time 11.1580: real time 11.1925
|
|
LRDIAG: cpu time 5.1304: real time 5.1342
|
|
LRDIIS: cpu time 27.6879: real time 27.7399
|
|
LRDIAG: cpu time 4.9939: real time 4.9975
|
|
MIXING: cpu time 0.0300: real time 0.0301
|
|
--------------------------------------------
|
|
LOOP: cpu time 55.8935: real time 55.9926
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35930E-02 rms(broyden)= 0.35922E-02
|
|
rms(prec ) = 0.39491E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7871
|
|
2.3615 2.3615 0.9258 1.4996
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42845337
|
|
-V(xc)+E(xc) XCENC = 1.58428146
|
|
PAW double counting = 10.78056110 -10.76386697
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.70532462
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53280239 eV
|
|
|
|
energy without entropy = -23.53280239
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2857: real time 2.2876
|
|
HAMIL1: cpu time 11.1899: real time 11.1991
|
|
LRDIAG: cpu time 5.1224: real time 5.1507
|
|
LRDIIS: cpu time 28.0194: real time 28.0466
|
|
LRDIAG: cpu time 4.9946: real time 4.9980
|
|
MIXING: cpu time 0.0305: real time 0.0306
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.2295: real time 56.3279
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19164E-02 rms(broyden)= 0.19162E-02
|
|
rms(prec ) = 0.21432E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8917
|
|
2.7329 2.4608 0.9870 1.8734 1.4045
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43220882
|
|
-V(xc)+E(xc) XCENC = 1.58842148
|
|
PAW double counting = 10.69514085 -10.67848621
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.70735428
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53448698 eV
|
|
|
|
energy without entropy = -23.53448698
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2786: real time 2.2806
|
|
HAMIL1: cpu time 11.1892: real time 11.1985
|
|
LRDIAG: cpu time 5.1347: real time 5.1381
|
|
LRDIIS: cpu time 28.1689: real time 28.2213
|
|
LRDIAG: cpu time 4.9923: real time 4.9956
|
|
MIXING: cpu time 0.0188: real time 0.0188
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.3928: real time 56.4662
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.22716E-03 rms(broyden)= 0.22699E-03
|
|
rms(prec ) = 0.27564E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7525
|
|
2.8096 2.4332 1.9574 1.3293 0.9928 0.9928
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43669785
|
|
-V(xc)+E(xc) XCENC = 1.59260537
|
|
PAW double counting = 10.61091661 -10.59431370
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.70864488
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53613445 eV
|
|
|
|
energy without entropy = -23.53613445
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2797: real time 2.2816
|
|
HAMIL1: cpu time 11.1626: real time 11.1973
|
|
LRDIAG: cpu time 5.1306: real time 5.1342
|
|
LRDIIS: cpu time 29.2585: real time 29.3122
|
|
LRDIAG: cpu time 4.9945: real time 4.9977
|
|
MIXING: cpu time 0.0196: real time 0.0196
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.4607: real time 57.5610
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10054E-03 rms(broyden)= 0.10051E-03
|
|
rms(prec ) = 0.10983E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7945
|
|
2.8777 2.4186 1.9970 1.9116 1.2064 1.2064 0.9434
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43712687
|
|
-V(xc)+E(xc) XCENC = 1.59285820
|
|
PAW double counting = 10.60786796 -10.59126631
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.70854906
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53621609 eV
|
|
|
|
energy without entropy = -23.53621609
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2796: real time 2.2814
|
|
HAMIL1: cpu time 11.1868: real time 11.1963
|
|
LRDIAG: cpu time 5.1335: real time 5.1370
|
|
LRDIIS: cpu time 30.4369: real time 30.4917
|
|
LRDIAG: cpu time 4.9951: real time 4.9985
|
|
MIXING: cpu time 0.0198: real time 0.0198
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.6267: real time 58.7282
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37204E-04 rms(broyden)= 0.37198E-04
|
|
rms(prec ) = 0.43433E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7744
|
|
2.8763 2.5085 2.4535 1.9342 1.3659 0.9730 1.0418 1.0418
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43717459
|
|
-V(xc)+E(xc) XCENC = 1.59293679
|
|
PAW double counting = 10.60846124 -10.59185623
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.70861886
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53625165 eV
|
|
|
|
energy without entropy = -23.53625165
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2791: real time 2.2811
|
|
HAMIL1: cpu time 11.1904: real time 11.1997
|
|
LRDIAG: cpu time 5.1361: real time 5.1400
|
|
LRDIIS: cpu time 31.7348: real time 31.7899
|
|
LRDIAG: cpu time 4.9953: real time 4.9990
|
|
MIXING: cpu time 0.0209: real time 0.0209
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.9636: real time 60.0407
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13640E-04 rms(broyden)= 0.13632E-04
|
|
rms(prec ) = 0.16252E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7268
|
|
2.8768 2.6105 2.4466 1.9350 1.3556 1.3556 0.9864 1.1296 0.8452
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43717075
|
|
-V(xc)+E(xc) XCENC = 1.59293148
|
|
PAW double counting = 10.60892636 -10.59232065
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.70862205
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53625561 eV
|
|
|
|
energy without entropy = -23.53625561
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2772: real time 2.2790
|
|
HAMIL1: cpu time 11.1790: real time 11.2114
|
|
LRDIAG: cpu time 5.1401: real time 5.1435
|
|
LRDIIS: cpu time 33.2539: real time 33.3098
|
|
LRDIAG: cpu time 4.9867: real time 4.9910
|
|
MIXING: cpu time 0.0217: real time 0.0217
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.4672: real time 61.5682
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.51280E-05 rms(broyden)= 0.51265E-05
|
|
rms(prec ) = 0.60013E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7340
|
|
2.9750 2.6731 2.4395 2.0342 1.8376 1.2773 1.2773 1.0168 0.9663 0.8430
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43716549
|
|
-V(xc)+E(xc) XCENC = 1.59293042
|
|
PAW double counting = 10.60922074 -10.59261489
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.70862717
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53625638 eV
|
|
|
|
energy without entropy = -23.53625638
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2922: real time 2.2941
|
|
HAMIL1: cpu time 11.1986: real time 11.2067
|
|
LRDIAG: cpu time 5.1156: real time 5.1428
|
|
LRDIIS: cpu time 34.4442: real time 34.4977
|
|
LRDIAG: cpu time 4.9867: real time 4.9899
|
|
MIXING: cpu time 0.0346: real time 0.0347
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.6777: real time 62.7745
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36153E-05 rms(broyden)= 0.36142E-05
|
|
rms(prec ) = 0.45455E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6975
|
|
2.9675 2.7322 2.4333 2.2241 1.9575 1.2650 1.2650 0.9654 1.0488 1.0488
|
|
0.7651
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43716517
|
|
-V(xc)+E(xc) XCENC = 1.59293184
|
|
PAW double counting = 10.60935162 -10.59274576
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.70863011
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53625759 eV
|
|
|
|
energy without entropy = -23.53625759
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 2.2806: real time 2.2823
|
|
HAMIL1: cpu time 11.2061: real time 11.2144
|
|
LRDIAG: cpu time 5.1406: real time 5.1437
|
|
LRDIIS: cpu time 35.5640: real time 35.6196
|
|
LRDIAG: cpu time 4.9637: real time 4.9903
|
|
MIXING: cpu time 0.0359: real time 0.0359
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.7960: real time 63.8943
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.60224E-06 rms(broyden)= 0.60033E-06
|
|
rms(prec ) = 0.70906E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6576
|
|
3.0087 2.7368 2.4374 2.2310 1.9381 1.3538 1.3538 1.1216 1.1216 0.9565
|
|
0.9076 0.7241
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43716494
|
|
-V(xc)+E(xc) XCENC = 1.59293123
|
|
PAW double counting = 10.60937335 -10.59276754
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.70862953
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.53625743 eV
|
|
|
|
energy without entropy = -23.53625743
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 46.672
|
|
dielectric tensor component 3 : 0.000 -0.000 7.322
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0304: real time 0.0305
|
|
FORNL : cpu time 15.5141: real time 15.5232
|
|
STRESS: cpu time 23.2659: real time 23.3324
|
|
FORCOR: cpu time 0.0642: real time 0.0643
|
|
OFIELD: cpu time 0.0041: real time 0.0041
|
|
FORLOC: cpu time 0.0304: real time 0.0304
|
|
FORNL : cpu time 15.4763: real time 15.4851
|
|
STRESS: cpu time 23.2859: real time 23.3284
|
|
FORCOR: cpu time 0.0644: real time 0.0644
|
|
OFIELD: cpu time 0.0041: real time 0.0041
|
|
FORNLD: cpu time 509.6699: real time 510.4762
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.48610 -0.00063 0.00098 ( 1.94449 0.00000 -0.00000)
|
|
-0.00062 43.48500 -0.00133 ( 0.00000 1.94446 -0.00000)
|
|
0.00099 -0.00138-81.61463 ( -0.00000 -0.00000 -3.83150)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52155 -0.00001 0.00001
|
|
-0.00001 0.52154 -0.00002
|
|
0.00001 -0.00002 -0.97885
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.89144 2.52011 -0.00004 -0.00002 2.59159 ( 0.21279 4.00000)
|
|
1.54402 4.45720 7.58777 -0.00001 -0.00001 2.66601 ( 0.21294 4.00000)
|
|
0.00000 0.00000 0.00283 0.00001 -0.00003 2.88668 ( 0.21274 4.00000)
|
|
0.00000 0.00000 5.04904 -0.00001 -0.00002 2.92874 ( 0.21282 4.00000)
|
|
0.00000 3.56576 2.52011 0.00003 -0.00002 2.59165 ( 0.21279 4.00000)
|
|
0.00000 1.78288 7.58777 -0.00001 0.00003 2.66601 ( 0.21294 4.00000)
|
|
1.54402 2.67433 0.00283 -0.00002 0.00001 2.88669 ( 0.21274 4.00000)
|
|
1.54402 2.67433 5.04904 -0.00005 0.00000 2.92867 ( 0.21282 4.00000)
|
|
1.54402 6.24009 2.52011 -0.00000 -0.00000 2.59171 ( 0.21279 4.00000)
|
|
1.54402 9.80585 7.58777 -0.00004 0.00003 2.66597 ( 0.21294 4.00000)
|
|
0.00000 5.34865 0.00283 -0.00000 -0.00002 2.88667 ( 0.21274 4.00000)
|
|
0.00000 5.34865 5.04904 -0.00001 -0.00004 2.92863 ( 0.21282 4.00000)
|
|
0.00000 8.91441 2.52011 0.00002 0.00007 2.59166 ( 0.21279 4.00000)
|
|
0.00000 7.13153 7.58777 -0.00003 0.00002 2.66594 ( 0.21294 4.00000)
|
|
1.54402 8.02298 0.00283 -0.00002 0.00003 2.88667 ( 0.21274 4.00000)
|
|
1.54402 8.02298 5.04904 -0.00001 0.00004 2.92862 ( 0.21282 4.00000)
|
|
4.63208 0.89144 2.52011 -0.00000 -0.00007 2.59163 ( 0.21279 4.00000)
|
|
4.63208 4.45720 7.58777 0.00003 -0.00005 2.66602 ( 0.21294 4.00000)
|
|
3.08805 0.00000 0.00283 -0.00002 -0.00001 2.88664 ( 0.21274 4.00000)
|
|
3.08805 0.00000 5.04904 -0.00000 0.00000 2.92869 ( 0.21282 4.00000)
|
|
3.08805 3.56576 2.52011 -0.00003 -0.00003 2.59167 ( 0.21279 4.00000)
|
|
3.08805 1.78288 7.58777 -0.00002 -0.00004 2.66602 ( 0.21294 4.00000)
|
|
4.63208 2.67433 0.00283 0.00001 0.00002 2.88663 ( 0.21274 4.00000)
|
|
4.63208 2.67433 5.04904 -0.00006 -0.00002 2.92867 ( 0.21282 4.00000)
|
|
4.63208 6.24009 2.52011 0.00002 -0.00003 2.59166 ( 0.21279 4.00000)
|
|
4.63208 9.80585 7.58777 -0.00000 0.00006 2.66603 ( 0.21294 4.00000)
|
|
3.08805 5.34865 0.00283 -0.00008 0.00001 2.88669 ( 0.21274 4.00000)
|
|
3.08805 5.34865 5.04904 -0.00009 0.00002 2.92864 ( 0.21282 4.00000)
|
|
3.08805 8.91441 2.52011 -0.00003 0.00005 2.59167 ( 0.21279 4.00000)
|
|
3.08805 7.13153 7.58777 -0.00000 0.00001 2.66596 ( 0.21294 4.00000)
|
|
4.63208 8.02298 0.00283 0.00003 0.00004 2.88663 ( 0.21274 4.00000)
|
|
4.63208 8.02298 5.04904 0.00003 0.00003 2.92862 ( 0.21282 4.00000)
|
|
7.72012 0.89144 2.52011 -0.00003 -0.00005 2.59159 ( 0.21279 4.00000)
|
|
7.72012 4.45720 7.58777 0.00003 -0.00003 2.66600 ( 0.21294 4.00000)
|
|
6.17610 0.00000 0.00283 0.00006 -0.00001 2.88669 ( 0.21274 4.00000)
|
|
6.17610 0.00000 5.04904 0.00003 -0.00001 2.92863 ( 0.21282 4.00000)
|
|
6.17610 3.56576 2.52011 0.00004 -0.00000 2.59162 ( 0.21279 4.00000)
|
|
6.17610 1.78288 7.58777 0.00004 -0.00002 2.66602 ( 0.21294 4.00000)
|
|
7.72012 2.67433 0.00283 -0.00000 -0.00005 2.88668 ( 0.21274 4.00000)
|
|
7.72012 2.67433 5.04904 -0.00001 0.00001 2.92865 ( 0.21282 4.00000)
|
|
7.72012 6.24009 2.52011 0.00002 0.00004 2.59163 ( 0.21279 4.00000)
|
|
7.72012 9.80585 7.58777 -0.00000 0.00004 2.66601 ( 0.21294 4.00000)
|
|
6.17610 5.34865 0.00283 -0.00001 -0.00003 2.88665 ( 0.21274 4.00000)
|
|
6.17610 5.34865 5.04904 -0.00002 -0.00004 2.92864 ( 0.21282 4.00000)
|
|
6.17610 8.91441 2.52011 0.00000 0.00004 2.59166 ( 0.21279 4.00000)
|
|
6.17610 7.13153 7.58777 -0.00002 0.00001 2.66602 ( 0.21294 4.00000)
|
|
7.72012 8.02298 0.00283 0.00002 0.00005 2.88660 ( 0.21274 4.00000)
|
|
7.72012 8.02298 5.04904 -0.00001 0.00001 2.92866 ( 0.21282 4.00000)
|
|
10.80818 0.89144 2.52011 -0.00000 -0.00006 2.59163 ( 0.21279 4.00000)
|
|
10.80818 4.45720 7.58777 0.00001 -0.00004 2.66600 ( 0.21294 4.00000)
|
|
9.26415 0.00000 0.00283 -0.00000 0.00000 2.88661 ( 0.21274 4.00000)
|
|
9.26415 0.00000 5.04904 -0.00004 -0.00001 2.92869 ( 0.21282 4.00000)
|
|
9.26415 3.56576 2.52011 0.00001 -0.00004 2.59166 ( 0.21279 4.00000)
|
|
9.26415 1.78288 7.58777 0.00002 -0.00001 2.66600 ( 0.21294 4.00000)
|
|
10.80818 2.67433 0.00283 0.00002 -0.00002 2.88672 ( 0.21274 4.00000)
|
|
10.80818 2.67433 5.04904 0.00001 0.00001 2.92868 ( 0.21282 4.00000)
|
|
10.80818 6.24009 2.52011 -0.00002 -0.00005 2.59168 ( 0.21279 4.00000)
|
|
10.80818 9.80585 7.58777 0.00003 0.00004 2.66600 ( 0.21294 4.00000)
|
|
9.26415 5.34865 0.00283 -0.00002 -0.00002 2.88666 ( 0.21274 4.00000)
|
|
9.26415 5.34865 5.04904 -0.00000 -0.00001 2.92864 ( 0.21282 4.00000)
|
|
9.26415 8.91441 2.52011 -0.00003 0.00001 2.59168 ( 0.21279 4.00000)
|
|
9.26415 7.13153 7.58777 -0.00004 0.00001 2.66601 ( 0.21294 4.00000)
|
|
10.80818 8.02298 0.00283 -0.00002 0.00005 2.88662 ( 0.21274 4.00000)
|
|
10.80818 8.02298 5.04904 0.00001 0.00002 2.92869 ( 0.21282 4.00000)
|
|
1.54402 0.89145 4.44749 -0.00011 -0.00001 -2.68261 ( -0.08971 4.00000)
|
|
1.54402 4.45721 9.46240 -0.00001 -0.00001 -2.77405 ( -0.08971 4.00000)
|
|
0.00000 0.00000 1.89907 -0.00002 -0.00000 -2.80794 ( -0.08981 4.00000)
|
|
0.00000 0.00000 6.94288 -0.00007 -0.00005 -2.80213 ( -0.08931 4.00000)
|
|
0.00000 3.56577 4.44749 0.00007 -0.00003 -2.68256 ( -0.08971 4.00000)
|
|
0.00000 1.78289 9.46240 0.00004 0.00001 -2.77407 ( -0.08971 4.00000)
|
|
1.54402 2.67433 1.89907 0.00001 -0.00002 -2.80817 ( -0.08981 4.00000)
|
|
1.54402 2.67433 6.94288 -0.00014 0.00003 -2.80219 ( -0.08931 4.00000)
|
|
1.54402 6.24010 4.44749 0.00010 -0.00004 -2.68256 ( -0.08971 4.00000)
|
|
1.54402 9.80586 9.46240 -0.00008 -0.00003 -2.77403 ( -0.08971 4.00000)
|
|
0.00000 5.34865 1.89907 0.00000 -0.00002 -2.80803 ( -0.08981 4.00000)
|
|
0.00000 5.34865 6.94288 -0.00004 -0.00003 -2.80224 ( -0.08931 4.00000)
|
|
0.00000 8.91442 4.44749 0.00005 0.00005 -2.68251 ( -0.08971 4.00000)
|
|
0.00000 7.13154 9.46240 0.00003 -0.00005 -2.77412 ( -0.08971 4.00000)
|
|
1.54402 8.02298 1.89907 -0.00006 0.00006 -2.80807 ( -0.08981 4.00000)
|
|
1.54402 8.02298 6.94288 0.00002 0.00002 -2.80213 ( -0.08931 4.00000)
|
|
4.63208 0.89145 4.44749 0.00000 -0.00007 -2.68255 ( -0.08971 4.00000)
|
|
4.63208 4.45721 9.46240 0.00006 -0.00001 -2.77405 ( -0.08971 4.00000)
|
|
3.08805 0.00000 1.89907 -0.00002 0.00009 -2.80798 ( -0.08981 4.00000)
|
|
3.08805 0.00000 6.94288 -0.00011 -0.00005 -2.80216 ( -0.08931 4.00000)
|
|
3.08805 3.56577 4.44749 0.00004 -0.00005 -2.68251 ( -0.08971 4.00000)
|
|
3.08805 1.78289 9.46240 -0.00001 -0.00005 -2.77416 ( -0.08971 4.00000)
|
|
4.63208 2.67433 1.89907 0.00001 0.00004 -2.80809 ( -0.08981 4.00000)
|
|
4.63208 2.67433 6.94288 -0.00012 0.00002 -2.80213 ( -0.08931 4.00000)
|
|
4.63208 6.24010 4.44749 0.00008 0.00005 -2.68258 ( -0.08971 4.00000)
|
|
4.63208 9.80586 9.46240 -0.00004 0.00005 -2.77413 ( -0.08971 4.00000)
|
|
3.08805 5.34865 1.89907 -0.00009 0.00010 -2.80809 ( -0.08981 4.00000)
|
|
3.08805 5.34865 6.94288 -0.00012 0.00006 -2.80216 ( -0.08931 4.00000)
|
|
3.08805 8.91442 4.44749 -0.00002 0.00002 -2.68266 ( -0.08971 4.00000)
|
|
3.08805 7.13154 9.46240 0.00001 -0.00004 -2.77403 ( -0.08971 4.00000)
|
|
4.63208 8.02298 1.89907 0.00009 0.00012 -2.80814 ( -0.08981 4.00000)
|
|
4.63208 8.02298 6.94288 -0.00009 -0.00003 -2.80222 ( -0.08931 4.00000)
|
|
7.72012 0.89145 4.44749 -0.00012 -0.00011 -2.68260 ( -0.08971 4.00000)
|
|
7.72012 4.45721 9.46240 -0.00003 0.00003 -2.77413 ( -0.08971 4.00000)
|
|
6.17610 0.00000 1.89907 0.00006 0.00006 -2.80795 ( -0.08981 4.00000)
|
|
6.17610 0.00000 6.94288 -0.00011 -0.00001 -2.80209 ( -0.08931 4.00000)
|
|
6.17610 3.56577 4.44749 0.00009 -0.00000 -2.68262 ( -0.08971 4.00000)
|
|
6.17610 1.78289 9.46240 0.00007 -0.00001 -2.77413 ( -0.08971 4.00000)
|
|
7.72012 2.67433 1.89907 0.00000 0.00001 -2.80815 ( -0.08981 4.00000)
|
|
7.72012 2.67433 6.94288 -0.00000 0.00003 -2.80220 ( -0.08931 4.00000)
|
|
7.72012 6.24010 4.44749 -0.00001 0.00009 -2.68254 ( -0.08971 4.00000)
|
|
7.72012 9.80586 9.46240 -0.00005 0.00008 -2.77399 ( -0.08971 4.00000)
|
|
6.17610 5.34865 1.89907 -0.00002 -0.00002 -2.80816 ( -0.08981 4.00000)
|
|
6.17610 5.34865 6.94288 -0.00004 -0.00007 -2.80228 ( -0.08931 4.00000)
|
|
6.17610 8.91442 4.44749 0.00001 0.00003 -2.68251 ( -0.08971 4.00000)
|
|
6.17610 7.13154 9.46240 0.00000 -0.00008 -2.77413 ( -0.08971 4.00000)
|
|
7.72012 8.02298 1.89907 -0.00000 0.00001 -2.80817 ( -0.08981 4.00000)
|
|
7.72012 8.02298 6.94288 0.00003 0.00002 -2.80219 ( -0.08931 4.00000)
|
|
10.80818 0.89145 4.44749 -0.00005 -0.00008 -2.68256 ( -0.08971 4.00000)
|
|
10.80818 4.45721 9.46240 -0.00007 0.00005 -2.77408 ( -0.08971 4.00000)
|
|
9.26415 0.00000 1.89907 -0.00008 0.00014 -2.80810 ( -0.08981 4.00000)
|
|
9.26415 0.00000 6.94288 -0.00005 -0.00002 -2.80222 ( -0.08931 4.00000)
|
|
9.26415 3.56577 4.44749 0.00005 0.00002 -2.68256 ( -0.08971 4.00000)
|
|
9.26415 1.78289 9.46240 0.00001 -0.00003 -2.77417 ( -0.08971 4.00000)
|
|
10.80818 2.67433 1.89907 -0.00002 0.00007 -2.80806 ( -0.08981 4.00000)
|
|
10.80818 2.67433 6.94288 0.00005 -0.00002 -2.80217 ( -0.08931 4.00000)
|
|
10.80818 6.24010 4.44749 0.00002 -0.00008 -2.68262 ( -0.08971 4.00000)
|
|
10.80818 9.80586 9.46240 0.00001 0.00009 -2.77420 ( -0.08971 4.00000)
|
|
9.26415 5.34865 1.89907 -0.00007 0.00007 -2.80806 ( -0.08981 4.00000)
|
|
9.26415 5.34865 6.94288 -0.00003 0.00000 -2.80220 ( -0.08931 4.00000)
|
|
9.26415 8.91442 4.44749 0.00000 0.00006 -2.68260 ( -0.08971 4.00000)
|
|
9.26415 7.13154 9.46240 -0.00007 -0.00002 -2.77409 ( -0.08971 4.00000)
|
|
10.80818 8.02298 1.89907 -0.00001 0.00011 -2.80805 ( -0.08981 4.00000)
|
|
10.80818 8.02298 6.94288 0.00001 -0.00001 -2.80219 ( -0.08931 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00130 0.00043 0.09669
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.012128 0.000010 0.000018
|
|
0.000001 7.008401 -0.000010
|
|
0.000013 -0.000001 7.322152
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.012128 0.000010 0.000018
|
|
0.000001 7.008401 -0.000010
|
|
0.000013 -0.000001 7.322152
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00134 0.00118 0.00058 0.13871 -0.00019 48.61233
|
|
y 0.13923 -0.13845 0.00046 0.00028 48.60926 -0.00017
|
|
z 43.48610 43.48500 -81.61463 -0.00062 -0.00138 0.00098
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00002 0.00001 0.00001 0.00166 -0.00000 0.58304
|
|
y 0.00167 -0.00166 0.00001 0.00000 0.58300 -0.00000
|
|
z 0.52155 0.52154 -0.97885 -0.00001 -0.00002 0.00001
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.67747 0.00000 0.00004
|
|
2 0.00002 2.67736 0.00001
|
|
3 -0.00003 -0.00002 2.59084
|
|
ion 2
|
|
1 2.65912 -0.00002 0.00001
|
|
2 -0.00002 2.65910 -0.00005
|
|
3 -0.00000 -0.00001 2.66525
|
|
ion 3
|
|
1 2.66869 0.00002 -0.00003
|
|
2 0.00003 2.66854 -0.00001
|
|
3 0.00002 -0.00003 2.88592
|
|
ion 4
|
|
1 2.68464 0.00004 0.00002
|
|
2 -0.00004 2.68455 -0.00000
|
|
3 0.00000 -0.00002 2.92798
|
|
ion 5
|
|
1 2.67747 0.00002 -0.00000
|
|
2 0.00000 2.67735 -0.00003
|
|
3 0.00004 -0.00002 2.59089
|
|
ion 6
|
|
1 2.65913 -0.00002 0.00003
|
|
2 0.00001 2.65908 -0.00003
|
|
3 0.00000 0.00002 2.66526
|
|
ion 7
|
|
1 2.66868 -0.00004 -0.00000
|
|
2 0.00000 2.66855 0.00000
|
|
3 -0.00001 0.00000 2.88593
|
|
ion 8
|
|
1 2.68468 -0.00001 0.00001
|
|
2 0.00006 2.68453 -0.00002
|
|
3 -0.00004 0.00000 2.92792
|
|
ion 9
|
|
1 2.67746 0.00001 -0.00003
|
|
2 0.00001 2.67738 -0.00001
|
|
3 0.00001 -0.00001 2.59096
|
|
ion 10
|
|
1 2.65915 -0.00002 -0.00004
|
|
2 -0.00001 2.65900 0.00006
|
|
3 -0.00003 0.00003 2.66521
|
|
ion 11
|
|
1 2.66869 -0.00001 0.00001
|
|
2 0.00003 2.66863 -0.00001
|
|
3 0.00001 -0.00002 2.88591
|
|
ion 12
|
|
1 2.68468 0.00002 0.00002
|
|
2 0.00004 2.68450 -0.00000
|
|
3 -0.00000 -0.00004 2.92787
|
|
ion 13
|
|
1 2.67751 -0.00006 0.00001
|
|
2 0.00003 2.67733 -0.00002
|
|
3 0.00003 0.00006 2.59091
|
|
ion 14
|
|
1 2.65913 -0.00006 0.00003
|
|
2 -0.00001 2.65900 -0.00000
|
|
3 -0.00002 0.00002 2.66518
|
|
ion 15
|
|
1 2.66868 -0.00001 -0.00000
|
|
2 0.00001 2.66859 0.00002
|
|
3 -0.00001 0.00003 2.88591
|
|
ion 16
|
|
1 2.68468 0.00002 -0.00000
|
|
2 -0.00001 2.68454 0.00000
|
|
3 0.00000 0.00003 2.92787
|
|
ion 17
|
|
1 2.67753 0.00001 -0.00001
|
|
2 -0.00000 2.67732 -0.00000
|
|
3 0.00001 -0.00007 2.59087
|
|
ion 18
|
|
1 2.65911 -0.00003 -0.00002
|
|
2 -0.00001 2.65906 -0.00004
|
|
3 0.00004 -0.00006 2.66526
|
|
ion 19
|
|
1 2.66869 0.00002 -0.00002
|
|
2 -0.00006 2.66858 -0.00003
|
|
3 -0.00001 -0.00001 2.88588
|
|
ion 20
|
|
1 2.68468 -0.00001 -0.00000
|
|
2 -0.00002 2.68448 0.00003
|
|
3 0.00001 -0.00000 2.92793
|
|
ion 21
|
|
1 2.67752 0.00003 0.00002
|
|
2 0.00006 2.67740 0.00007
|
|
3 -0.00002 -0.00003 2.59092
|
|
ion 22
|
|
1 2.65912 -0.00000 -0.00002
|
|
2 0.00001 2.65905 0.00001
|
|
3 -0.00001 -0.00004 2.66526
|
|
ion 23
|
|
1 2.66870 -0.00003 0.00002
|
|
2 -0.00002 2.66854 0.00002
|
|
3 0.00002 0.00002 2.88587
|
|
ion 24
|
|
1 2.68467 0.00002 0.00002
|
|
2 -0.00006 2.68457 -0.00003
|
|
3 -0.00005 -0.00003 2.92792
|
|
ion 25
|
|
1 2.67752 0.00004 0.00001
|
|
2 -0.00004 2.67739 0.00005
|
|
3 0.00003 -0.00003 2.59090
|
|
ion 26
|
|
1 2.65912 0.00002 0.00003
|
|
2 -0.00003 2.65907 -0.00004
|
|
3 0.00001 0.00006 2.66528
|
|
ion 27
|
|
1 2.66869 0.00003 0.00004
|
|
2 0.00000 2.66852 0.00001
|
|
3 -0.00007 0.00000 2.88594
|
|
ion 28
|
|
1 2.68472 -0.00003 -0.00000
|
|
2 0.00007 2.68447 -0.00002
|
|
3 -0.00008 0.00001 2.92789
|
|
ion 29
|
|
1 2.67751 -0.00003 0.00000
|
|
2 -0.00003 2.67730 0.00004
|
|
3 -0.00002 0.00005 2.59091
|
|
ion 30
|
|
1 2.65914 -0.00003 0.00002
|
|
2 0.00000 2.65904 -0.00003
|
|
3 0.00001 0.00001 2.66521
|
|
ion 31
|
|
1 2.66873 0.00002 0.00001
|
|
2 -0.00003 2.66857 -0.00001
|
|
3 0.00004 0.00003 2.88588
|
|
ion 32
|
|
1 2.68471 0.00001 -0.00001
|
|
2 0.00005 2.68449 -0.00002
|
|
3 0.00004 0.00002 2.92787
|
|
ion 33
|
|
1 2.67747 0.00005 0.00001
|
|
2 0.00003 2.67741 -0.00003
|
|
3 -0.00002 -0.00005 2.59084
|
|
ion 34
|
|
1 2.65912 -0.00006 0.00001
|
|
2 -0.00002 2.65899 -0.00000
|
|
3 0.00004 -0.00004 2.66524
|
|
ion 35
|
|
1 2.66870 0.00003 0.00002
|
|
2 0.00001 2.66858 0.00000
|
|
3 0.00007 -0.00002 2.88594
|
|
ion 36
|
|
1 2.68467 -0.00002 0.00003
|
|
2 -0.00002 2.68452 -0.00003
|
|
3 0.00004 -0.00001 2.92787
|
|
ion 37
|
|
1 2.67755 -0.00003 0.00002
|
|
2 -0.00000 2.67732 -0.00001
|
|
3 0.00005 -0.00000 2.59086
|
|
ion 38
|
|
1 2.65914 -0.00004 0.00002
|
|
2 -0.00003 2.65904 -0.00003
|
|
3 0.00005 -0.00002 2.66527
|
|
ion 39
|
|
1 2.66866 0.00000 0.00002
|
|
2 0.00000 2.66859 0.00001
|
|
3 0.00001 -0.00005 2.88592
|
|
ion 40
|
|
1 2.68466 0.00001 0.00004
|
|
2 0.00001 2.68449 -0.00003
|
|
3 -0.00000 0.00000 2.92790
|
|
ion 41
|
|
1 2.67745 0.00001 -0.00000
|
|
2 -0.00002 2.67735 0.00005
|
|
3 0.00003 0.00003 2.59087
|
|
ion 42
|
|
1 2.65914 0.00001 -0.00007
|
|
2 -0.00003 2.65909 0.00001
|
|
3 0.00001 0.00004 2.66526
|
|
ion 43
|
|
1 2.66872 0.00002 0.00002
|
|
2 0.00008 2.66855 -0.00001
|
|
3 -0.00000 -0.00003 2.88590
|
|
ion 44
|
|
1 2.68469 0.00002 0.00001
|
|
2 0.00000 2.68456 -0.00005
|
|
3 -0.00001 -0.00005 2.92789
|
|
ion 45
|
|
1 2.67747 -0.00000 0.00001
|
|
2 -0.00002 2.67734 -0.00000
|
|
3 0.00001 0.00003 2.59091
|
|
ion 46
|
|
1 2.65910 0.00002 0.00001
|
|
2 -0.00002 2.65905 -0.00004
|
|
3 -0.00001 0.00001 2.66526
|
|
ion 47
|
|
1 2.66873 -0.00002 0.00001
|
|
2 0.00001 2.66861 0.00002
|
|
3 0.00003 0.00004 2.88585
|
|
ion 48
|
|
1 2.68467 0.00000 -0.00001
|
|
2 0.00001 2.68452 -0.00005
|
|
3 -0.00000 0.00000 2.92790
|
|
ion 49
|
|
1 2.67749 0.00009 0.00001
|
|
2 -0.00002 2.67739 -0.00000
|
|
3 0.00001 -0.00006 2.59088
|
|
ion 50
|
|
1 2.65913 -0.00001 0.00001
|
|
2 -0.00001 2.65907 -0.00005
|
|
3 0.00002 -0.00005 2.66524
|
|
ion 51
|
|
1 2.66872 0.00005 -0.00000
|
|
2 -0.00002 2.66855 0.00000
|
|
3 0.00001 -0.00000 2.88585
|
|
ion 52
|
|
1 2.68472 0.00001 -0.00005
|
|
2 0.00003 2.68451 -0.00002
|
|
3 -0.00003 -0.00001 2.92794
|
|
ion 53
|
|
1 2.67748 -0.00001 -0.00003
|
|
2 -0.00004 2.67733 -0.00001
|
|
3 0.00002 -0.00004 2.59091
|
|
ion 54
|
|
1 2.65913 0.00001 -0.00000
|
|
2 0.00001 2.65905 -0.00001
|
|
3 0.00003 -0.00002 2.66524
|
|
ion 55
|
|
1 2.66869 0.00003 0.00002
|
|
2 -0.00002 2.66853 0.00003
|
|
3 0.00003 -0.00003 2.88597
|
|
ion 56
|
|
1 2.68468 -0.00002 0.00002
|
|
2 -0.00001 2.68446 -0.00005
|
|
3 0.00002 0.00000 2.92792
|
|
ion 57
|
|
1 2.67752 -0.00001 -0.00003
|
|
2 -0.00001 2.67732 0.00002
|
|
3 -0.00001 -0.00005 2.59092
|
|
ion 58
|
|
1 2.65914 0.00002 -0.00002
|
|
2 0.00000 2.65904 0.00002
|
|
3 0.00004 0.00004 2.66524
|
|
ion 59
|
|
1 2.66869 -0.00000 -0.00001
|
|
2 -0.00007 2.66855 -0.00002
|
|
3 -0.00001 -0.00002 2.88591
|
|
ion 60
|
|
1 2.68466 -0.00003 0.00001
|
|
2 -0.00004 2.68449 0.00003
|
|
3 0.00001 -0.00001 2.92789
|
|
ion 61
|
|
1 2.67752 -0.00000 0.00003
|
|
2 0.00003 2.67738 0.00006
|
|
3 -0.00002 0.00000 2.59093
|
|
ion 62
|
|
1 2.65910 -0.00006 0.00003
|
|
2 -0.00001 2.65899 0.00001
|
|
3 -0.00003 0.00000 2.66526
|
|
ion 63
|
|
1 2.66871 -0.00000 -0.00001
|
|
2 -0.00001 2.66855 -0.00004
|
|
3 -0.00001 0.00005 2.88587
|
|
ion 64
|
|
1 2.68471 0.00002 -0.00002
|
|
2 -0.00001 2.68456 0.00001
|
|
3 0.00002 0.00002 2.92793
|
|
ion 65
|
|
1 -2.69804 0.00011 0.00002
|
|
2 0.00009 -2.69788 -0.00001
|
|
3 -0.00010 -0.00001 -2.68337
|
|
ion 66
|
|
1 -2.69111 0.00004 0.00004
|
|
2 0.00005 -2.69084 0.00003
|
|
3 -0.00000 -0.00001 -2.77480
|
|
ion 67
|
|
1 -2.65246 0.00009 -0.00004
|
|
2 0.00001 -2.65239 -0.00004
|
|
3 -0.00001 -0.00000 -2.80869
|
|
ion 68
|
|
1 -2.64848 -0.00014 0.00001
|
|
2 -0.00003 -2.64836 0.00000
|
|
3 -0.00006 -0.00005 -2.80289
|
|
ion 69
|
|
1 -2.69809 -0.00006 0.00000
|
|
2 -0.00000 -2.69802 0.00001
|
|
3 0.00008 -0.00004 -2.68332
|
|
ion 70
|
|
1 -2.69105 -0.00004 -0.00005
|
|
2 0.00002 -2.69087 -0.00008
|
|
3 0.00005 0.00001 -2.77482
|
|
ion 71
|
|
1 -2.65245 0.00006 -0.00004
|
|
2 0.00002 -2.65237 0.00005
|
|
3 0.00002 -0.00002 -2.80893
|
|
ion 72
|
|
1 -2.64846 -0.00005 0.00002
|
|
2 -0.00009 -2.64831 -0.00006
|
|
3 -0.00013 0.00003 -2.80294
|
|
ion 73
|
|
1 -2.69806 -0.00004 -0.00014
|
|
2 -0.00007 -2.69803 0.00001
|
|
3 0.00011 -0.00004 -2.68331
|
|
ion 74
|
|
1 -2.69102 0.00002 -0.00008
|
|
2 -0.00006 -2.69082 -0.00001
|
|
3 -0.00007 -0.00003 -2.77478
|
|
ion 75
|
|
1 -2.65243 0.00005 -0.00002
|
|
2 0.00013 -2.65234 0.00008
|
|
3 0.00001 -0.00002 -2.80879
|
|
ion 76
|
|
1 -2.64846 0.00003 -0.00005
|
|
2 -0.00002 -2.64837 0.00003
|
|
3 -0.00003 -0.00003 -2.80300
|
|
ion 77
|
|
1 -2.69797 0.00002 0.00002
|
|
2 0.00005 -2.69790 0.00007
|
|
3 0.00006 0.00005 -2.68326
|
|
ion 78
|
|
1 -2.69108 0.00005 0.00000
|
|
2 0.00005 -2.69082 0.00005
|
|
3 0.00004 -0.00005 -2.77488
|
|
ion 79
|
|
1 -2.65248 -0.00002 -0.00007
|
|
2 0.00000 -2.65244 -0.00002
|
|
3 -0.00005 0.00006 -2.80882
|
|
ion 80
|
|
1 -2.64847 -0.00011 -0.00004
|
|
2 -0.00007 -2.64838 0.00007
|
|
3 0.00003 0.00002 -2.80289
|
|
ion 81
|
|
1 -2.69804 0.00005 -0.00010
|
|
2 0.00012 -2.69794 0.00003
|
|
3 0.00001 -0.00007 -2.68331
|
|
ion 82
|
|
1 -2.69108 -0.00003 -0.00003
|
|
2 -0.00008 -2.69091 0.00002
|
|
3 0.00007 -0.00001 -2.77481
|
|
ion 83
|
|
1 -2.65244 -0.00001 0.00004
|
|
2 -0.00005 -2.65238 -0.00008
|
|
3 -0.00001 0.00009 -2.80873
|
|
ion 84
|
|
1 -2.64842 -0.00007 -0.00005
|
|
2 0.00003 -2.64841 -0.00000
|
|
3 -0.00010 -0.00006 -2.80291
|
|
ion 85
|
|
1 -2.69801 0.00003 0.00000
|
|
2 0.00013 -2.69794 0.00003
|
|
3 0.00005 -0.00006 -2.68327
|
|
ion 86
|
|
1 -2.69114 -0.00004 -0.00000
|
|
2 0.00003 -2.69086 0.00001
|
|
3 -0.00000 -0.00006 -2.77492
|
|
ion 87
|
|
1 -2.65243 -0.00000 0.00000
|
|
2 -0.00004 -2.65230 -0.00008
|
|
3 0.00002 0.00004 -2.80885
|
|
ion 88
|
|
1 -2.64854 -0.00008 0.00001
|
|
2 -0.00008 -2.64839 0.00004
|
|
3 -0.00011 0.00001 -2.80289
|
|
ion 89
|
|
1 -2.69805 0.00002 -0.00003
|
|
2 -0.00009 -2.69802 -0.00002
|
|
3 0.00009 0.00005 -2.68333
|
|
ion 90
|
|
1 -2.69102 0.00003 -0.00003
|
|
2 0.00005 -2.69083 -0.00000
|
|
3 -0.00003 0.00005 -2.77488
|
|
ion 91
|
|
1 -2.65235 0.00003 0.00005
|
|
2 0.00003 -2.65222 0.00011
|
|
3 -0.00008 0.00010 -2.80884
|
|
ion 92
|
|
1 -2.64842 0.00001 -0.00004
|
|
2 0.00003 -2.64833 -0.00003
|
|
3 -0.00011 0.00005 -2.80292
|
|
ion 93
|
|
1 -2.69801 0.00010 0.00001
|
|
2 -0.00000 -2.69795 0.00001
|
|
3 -0.00001 0.00001 -2.68342
|
|
ion 94
|
|
1 -2.69109 -0.00000 -0.00001
|
|
2 0.00002 -2.69073 0.00005
|
|
3 0.00002 -0.00004 -2.77479
|
|
ion 95
|
|
1 -2.65236 0.00006 0.00005
|
|
2 0.00007 -2.65223 0.00005
|
|
3 0.00010 0.00012 -2.80889
|
|
ion 96
|
|
1 -2.64847 -0.00001 0.00004
|
|
2 -0.00003 -2.64833 -0.00004
|
|
3 -0.00008 -0.00004 -2.80297
|
|
ion 97
|
|
1 -2.69809 0.00001 0.00002
|
|
2 -0.00002 -2.69797 0.00000
|
|
3 -0.00011 -0.00011 -2.68335
|
|
ion 98
|
|
1 -2.69104 0.00005 0.00003
|
|
2 -0.00002 -2.69083 0.00004
|
|
3 -0.00002 0.00003 -2.77489
|
|
ion 99
|
|
1 -2.65240 0.00005 -0.00010
|
|
2 0.00002 -2.65236 -0.00000
|
|
3 0.00007 0.00006 -2.80870
|
|
ion 100
|
|
1 -2.64843 -0.00009 0.00001
|
|
2 -0.00004 -2.64833 -0.00003
|
|
3 -0.00010 -0.00001 -2.80285
|
|
ion 101
|
|
1 -2.69802 0.00004 0.00003
|
|
2 0.00012 -2.69787 0.00001
|
|
3 0.00010 -0.00001 -2.68338
|
|
ion 102
|
|
1 -2.69102 -0.00001 0.00004
|
|
2 0.00003 -2.69077 -0.00002
|
|
3 0.00008 -0.00001 -2.77489
|
|
ion 103
|
|
1 -2.65247 -0.00003 0.00003
|
|
2 0.00002 -2.65251 -0.00001
|
|
3 0.00001 0.00001 -2.80891
|
|
ion 104
|
|
1 -2.64854 -0.00003 0.00006
|
|
2 -0.00005 -2.64838 0.00004
|
|
3 0.00001 0.00003 -2.80296
|
|
ion 105
|
|
1 -2.69804 0.00005 -0.00002
|
|
2 -0.00000 -2.69786 -0.00004
|
|
3 0.00000 0.00009 -2.68329
|
|
ion 106
|
|
1 -2.69102 -0.00009 -0.00003
|
|
2 -0.00004 -2.69088 0.00005
|
|
3 -0.00004 0.00008 -2.77475
|
|
ion 107
|
|
1 -2.65241 0.00004 0.00004
|
|
2 0.00010 -2.65233 0.00005
|
|
3 -0.00001 -0.00003 -2.80892
|
|
ion 108
|
|
1 -2.64850 -0.00006 -0.00003
|
|
2 -0.00006 -2.64839 -0.00002
|
|
3 -0.00003 -0.00007 -2.80304
|
|
ion 109
|
|
1 -2.69804 0.00001 0.00004
|
|
2 -0.00006 -2.69807 -0.00001
|
|
3 0.00002 0.00003 -2.68327
|
|
ion 110
|
|
1 -2.69114 -0.00005 0.00003
|
|
2 0.00000 -2.69089 -0.00002
|
|
3 0.00001 -0.00008 -2.77488
|
|
ion 111
|
|
1 -2.65244 0.00007 -0.00003
|
|
2 0.00004 -2.65228 -0.00002
|
|
3 0.00001 0.00000 -2.80892
|
|
ion 112
|
|
1 -2.64844 -0.00001 -0.00001
|
|
2 -0.00007 -2.64829 -0.00006
|
|
3 0.00004 0.00001 -2.80294
|
|
ion 113
|
|
1 -2.69805 -0.00002 0.00001
|
|
2 -0.00004 -2.69797 0.00010
|
|
3 -0.00004 -0.00008 -2.68331
|
|
ion 114
|
|
1 -2.69101 -0.00004 -0.00001
|
|
2 0.00002 -2.69083 -0.00007
|
|
3 -0.00006 0.00004 -2.77484
|
|
ion 115
|
|
1 -2.65241 0.00016 0.00006
|
|
2 0.00004 -2.65221 0.00003
|
|
3 -0.00007 0.00014 -2.80886
|
|
ion 116
|
|
1 -2.64850 -0.00001 -0.00006
|
|
2 0.00004 -2.64831 0.00001
|
|
3 -0.00004 -0.00002 -2.80297
|
|
ion 117
|
|
1 -2.69802 -0.00001 -0.00002
|
|
2 -0.00002 -2.69799 -0.00004
|
|
3 0.00006 0.00002 -2.68332
|
|
ion 118
|
|
1 -2.69108 0.00003 0.00000
|
|
2 0.00000 -2.69079 0.00002
|
|
3 0.00002 -0.00004 -2.77492
|
|
ion 119
|
|
1 -2.65236 -0.00001 -0.00001
|
|
2 0.00008 -2.65223 -0.00002
|
|
3 -0.00001 0.00007 -2.80881
|
|
ion 120
|
|
1 -2.64852 0.00002 0.00001
|
|
2 -0.00011 -2.64826 0.00002
|
|
3 0.00006 -0.00002 -2.80292
|
|
ion 121
|
|
1 -2.69803 0.00001 0.00000
|
|
2 0.00005 -2.69796 0.00002
|
|
3 0.00003 -0.00008 -2.68338
|
|
ion 122
|
|
1 -2.69111 0.00004 0.00008
|
|
2 -0.00005 -2.69090 -0.00002
|
|
3 0.00002 0.00009 -2.77496
|
|
ion 123
|
|
1 -2.65245 -0.00010 -0.00006
|
|
2 -0.00000 -2.65249 -0.00001
|
|
3 -0.00006 0.00006 -2.80882
|
|
ion 124
|
|
1 -2.64846 -0.00002 0.00002
|
|
2 -0.00006 -2.64836 0.00002
|
|
3 -0.00002 -0.00000 -2.80295
|
|
ion 125
|
|
1 -2.69802 0.00006 0.00001
|
|
2 0.00006 -2.69793 -0.00001
|
|
3 0.00001 0.00005 -2.68336
|
|
ion 126
|
|
1 -2.69109 -0.00006 0.00002
|
|
2 0.00002 -2.69079 -0.00002
|
|
3 -0.00006 -0.00003 -2.77485
|
|
ion 127
|
|
1 -2.65247 0.00001 0.00004
|
|
2 -0.00004 -2.65236 -0.00005
|
|
3 -0.00000 0.00011 -2.80880
|
|
ion 128
|
|
1 -2.64848 -0.00009 0.00003
|
|
2 -0.00002 -2.64836 0.00004
|
|
3 0.00002 -0.00002 -2.80294
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 11382.9364: real time 11409.8306
|
|
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): 11408.271
|
|
User time (sec): 11273.870
|
|
System time (sec): 134.401
|
|
Elapsed time (sec): 11448.337
|
|
|
|
Maximum memory used (kb): 11809872.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24746450
|
|
Major page faults: 21
|
|
Voluntary context switches: 219884
|