10698 lines
435 KiBLFS
Plaintext
10698 lines
435 KiBLFS
Plaintext
vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
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executed on LinuxNV date 2024.11.23 20:24:56
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running 1 mpi-ranks, with 1 threads/rank, on 1 nodes
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distrk: each k-point on 1 cores, 1 groups
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distr: one band on NCORE= 1 cores, 1 groups
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OpenACC runtime initialized ... 1 GPUs detected
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--------------------------------------------------------------------------------------------------------
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INCAR:
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LWAVE = F
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LCHARG = F
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LELF = F
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LEPSILON = T
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LCALCEPS = F
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PREC = Accurate
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EDIFF = 1E-9
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ISIF = 3
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IBRION = -1
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ISMEAR = 0
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VOSKOWN = 1
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ISYM = 0
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LREAL = F
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POTCAR: PAW_PBE Si 05Jan2001
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POTCAR: PAW_PBE C 08Apr2002
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POTCAR: PAW_PBE Si 05Jan2001
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VRHFIN =Si: s2p2
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LEXCH = PE
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EATOM = 103.0669 eV, 7.5752 Ry
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TITEL = PAW_PBE Si 05Jan2001
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.500 partial core radius
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POMASS = 28.085; ZVAL = 4.000 mass and valenz
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RCORE = 1.900 outmost cutoff radius
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RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
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ENMAX = 245.345; ENMIN = 184.009 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 322.069
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DEXC = 0.000
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RMAX = 1.950 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.993 radius for radial grids
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RDEPT = 1.837 core radius for aug-charge
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Atomic configuration
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6 entries
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n l j E occ.
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1 0 0.50 -1785.8828 2.0000
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2 0 0.50 -139.4969 2.0000
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2 1 1.50 -95.5546 6.0000
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3 0 0.50 -10.8127 2.0000
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3 1 0.50 -4.0811 2.0000
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3 2 1.50 -4.0817 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -10.8127223 23 1.900
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0 -7.6451159 23 1.900
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1 -4.0811372 23 1.900
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1 2.4879257 23 1.900
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2 -4.0817478 7 1.900
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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POTCAR: PAW_PBE C 08Apr2002
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VRHFIN =C: s2p2
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LEXCH = PE
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EATOM = 147.1560 eV, 10.8157 Ry
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TITEL = PAW_PBE C 08Apr2002
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.200 partial core radius
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POMASS = 12.011; ZVAL = 4.000 mass and valenz
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RCORE = 1.500 outmost cutoff radius
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RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
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ENMAX = 400.000; ENMIN = 300.000 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 644.873
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DEXC = 0.000
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RMAX = 1.529 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.501 radius for radial grids
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RDEPT = 1.300 core radius for aug-charge
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Atomic configuration
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4 entries
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n l j E occ.
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1 0 0.50 -273.3789 2.0000
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2 0 0.50 -13.7508 2.0000
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2 1 0.50 -5.2854 2.0000
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3 2 1.50 -5.4423 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -13.7508458 23 1.200
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0 -8.2022199 23 1.200
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1 -5.2854383 23 1.500
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1 34.0145650 23 1.500
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2 -5.4423304 7 1.500
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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-----------------------------------------------------------------------------
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| ----> ADVICE to this user running VASP <---- |
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| You have a (more or less) 'large supercell' and for larger cells it |
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| might be more efficient to use real-space projection operators. |
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| Therefore, try LREAL= Auto in the INCAR file. |
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| Mind: For very accurate calculation, you might also keep the |
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| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
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-----------------------------------------------------------------------------
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PAW_PBE Si 05Jan2001 :
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energy of atom 1 EATOM= -103.0669
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kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
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PAW_PBE C 08Apr2002 :
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energy of atom 2 EATOM= -147.1560
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kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
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POSCAR: some random comment to make VASP happy
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positions in direct lattice
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No initial velocities read in
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exchange correlation table for LEXCH = 8
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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VTST: version 4.1, (05/19/21)
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CHAIN: initializing optimizer
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OPT: Using VASP Dynamics algorithm
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CHAIN: Read ICHAIN 0
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POSCAR: some random comment to make VASP happy
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positions in direct lattice
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No initial velocities read in
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.124 0.083 0.250- 67 1.87 71 1.89 65 1.90 83 1.91 3 3.09 21 3.09 5 3.09 17 3.09
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49 3.09 29 3.09 13 3.09 4 3.09 8 3.09 20 3.09 7 3.09 19 3.10
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2 0.126 0.417 0.750- 92 1.87 72 1.89 66 1.90 76 1.91 28 3.09 14 3.09 6 3.09 22 3.09
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30 3.09 18 3.09 50 3.09 27 3.09 7 3.09 11 3.09 8 3.09 12 3.10
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3 0.001 0.000 1.000- 74 1.87 70 1.89 67 1.90 122 1.91 1 3.09 7 3.09 15 3.09 19 3.09
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55 3.09 63 3.09 51 3.09 58 3.09 6 3.09 10 3.09 13 3.09 49 3.10
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4 0.999 0.000 0.500- 113 1.87 77 1.89 68 1.90 65 1.91 58 3.09 56 3.09 64 3.09 52 3.09
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8 3.09 16 3.09 20 3.09 1 3.09 13 3.09 49 3.09 6 3.09 10 3.10
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5 0.999 0.333 0.250- 119 1.87 75 1.89 69 1.90 71 1.91 55 3.09 49 3.09 1 3.09 57 3.09
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53 3.09 9 3.09 21 3.09 56 3.09 12 3.09 8 3.09 11 3.09 7 3.10
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6 0.001 0.167 0.750- 72 1.87 68 1.89 70 1.90 120 1.91 8 3.09 2 3.09 10 3.09 22 3.09
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50 3.09 58 3.09 54 3.09 7 3.09 3 3.09 55 3.09 4 3.09 56 3.10
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7 0.126 0.250 1.000- 86 1.87 66 1.89 71 1.90 70 1.91 21 3.09 11 3.09 3 3.09 19 3.09
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27 3.09 23 3.09 55 3.09 6 3.09 2 3.09 22 3.09 1 3.09 5 3.10
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8 0.124 0.250 0.500- 69 1.87 65 1.89 72 1.90 85 1.91 6 3.09 20 3.09 28 3.09 4 3.09
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12 3.09 24 3.09 56 3.09 21 3.09 1 3.09 5 3.09 2 3.09 22 3.10
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9 0.124 0.583 0.250- 75 1.87 79 1.89 73 1.90 91 1.91 11 3.09 21 3.09 29 3.09 5 3.09
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13 3.09 25 3.09 57 3.09 12 3.09 16 3.09 28 3.09 15 3.09 27 3.10
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10 0.126 0.917 0.750- 84 1.87 80 1.89 74 1.90 68 1.91 20 3.09 14 3.09 6 3.09 22 3.09
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30 3.09 26 3.09 58 3.09 19 3.09 15 3.09 3 3.09 16 3.09 4 3.10
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11 0.001 0.500 1.000- 66 1.87 78 1.89 75 1.90 114 1.91 9 3.09 7 3.09 15 3.09 27 3.09
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55 3.09 63 3.09 59 3.09 50 3.09 14 3.09 2 3.09 5 3.09 57 3.10
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12 0.999 0.500 0.500- 121 1.87 69 1.89 76 1.90 73 1.91 50 3.09 56 3.09 64 3.09 60 3.09
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8 3.09 16 3.09 28 3.09 9 3.09 5 3.09 57 3.09 14 3.09 2 3.10
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13 0.999 0.833 0.250- 127 1.87 67 1.89 77 1.90 79 1.91 63 3.09 57 3.09 61 3.09 9 3.09
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49 3.09 1 3.09 29 3.09 64 3.09 4 3.09 16 3.09 3 3.09 15 3.10
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14 0.001 0.667 0.750- 80 1.87 76 1.89 78 1.90 128 1.91 16 3.09 10 3.09 2 3.09 30 3.09
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50 3.09 58 3.09 62 3.09 15 3.09 11 3.09 63 3.09 12 3.09 64 3.10
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15 0.126 0.750 1.000- 94 1.87 74 1.89 79 1.90 78 1.91 29 3.09 11 3.09 3 3.09 27 3.09
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19 3.09 31 3.09 63 3.09 14 3.09 10 3.09 30 3.09 9 3.09 13 3.10
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16 0.124 0.750 0.500- 77 1.87 73 1.89 80 1.90 93 1.91 14 3.09 28 3.09 20 3.09 12 3.09
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4 3.09 32 3.09 64 3.09 29 3.09 9 3.09 13 3.09 10 3.09 30 3.10
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17 0.374 0.083 0.250- 83 1.87 87 1.89 81 1.90 99 1.91 19 3.09 21 3.09 37 3.09 33 3.09
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1 3.09 29 3.09 45 3.09 20 3.09 24 3.09 36 3.09 23 3.09 35 3.10
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18 0.376 0.417 0.750- 108 1.87 88 1.89 82 1.90 92 1.91 44 3.09 30 3.09 38 3.09 22 3.09
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46 3.09 34 3.09 2 3.09 43 3.09 23 3.09 27 3.09 24 3.09 28 3.10
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19 0.251 0.000 1.000- 90 1.87 86 1.89 83 1.90 74 1.91 17 3.09 15 3.09 7 3.09 23 3.09
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31 3.09 3 3.09 35 3.09 10 3.09 22 3.09 26 3.09 29 3.09 1 3.10
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20 0.249 0.000 0.500- 65 1.87 93 1.89 84 1.90 81 1.91 10 3.09 8 3.09 24 3.09 16 3.09
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32 3.09 36 3.09 4 3.09 17 3.09 29 3.09 1 3.09 22 3.09 26 3.10
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21 0.249 0.333 0.250- 71 1.87 91 1.89 85 1.90 87 1.91 7 3.09 1 3.09 17 3.09 9 3.09
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25 3.09 37 3.09 5 3.09 8 3.09 28 3.09 24 3.09 27 3.09 23 3.10
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22 0.251 0.167 0.750- 88 1.87 84 1.89 86 1.90 72 1.91 24 3.09 10 3.09 18 3.09 2 3.09
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26 3.09 6 3.09 38 3.09 23 3.09 19 3.09 7 3.09 20 3.09 8 3.10
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23 0.376 0.250 1.000- 102 1.87 82 1.89 87 1.90 86 1.91 37 3.09 27 3.09 35 3.09 19 3.09
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43 3.09 39 3.09 7 3.09 22 3.09 18 3.09 38 3.09 17 3.09 21 3.10
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24 0.374 0.250 0.500- 85 1.87 81 1.89 88 1.90 101 1.91 22 3.09 20 3.09 36 3.09 28 3.09
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44 3.09 40 3.09 8 3.09 37 3.09 17 3.09 21 3.09 18 3.09 38 3.10
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25 0.374 0.583 0.250- 91 1.87 95 1.89 89 1.90 107 1.91 27 3.09 21 3.09 29 3.09 37 3.09
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45 3.09 41 3.09 9 3.09 28 3.09 32 3.09 44 3.09 31 3.09 43 3.10
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26 0.376 0.917 0.750- 100 1.87 96 1.89 90 1.90 84 1.91 36 3.09 30 3.09 22 3.09 38 3.09
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46 3.09 42 3.09 10 3.09 35 3.09 31 3.09 19 3.09 32 3.09 20 3.10
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27 0.251 0.500 1.000- 82 1.87 94 1.89 91 1.90 66 1.91 25 3.09 15 3.09 23 3.09 7 3.09
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31 3.09 11 3.09 43 3.09 2 3.09 30 3.09 18 3.09 21 3.09 9 3.10
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28 0.249 0.500 0.500- 73 1.87 85 1.89 92 1.90 89 1.91 2 3.09 8 3.09 16 3.09 24 3.09
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32 3.09 44 3.09 12 3.09 25 3.09 21 3.09 9 3.09 30 3.09 18 3.10
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29 0.249 0.833 0.250- 79 1.87 83 1.89 93 1.90 95 1.91 15 3.09 9 3.09 25 3.09 45 3.09
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1 3.09 17 3.09 13 3.09 16 3.09 20 3.09 32 3.09 19 3.09 31 3.10
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30 0.251 0.667 0.750- 96 1.87 92 1.89 94 1.90 80 1.91 32 3.09 10 3.09 18 3.09 26 3.09
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2 3.09 14 3.09 46 3.09 31 3.09 27 3.09 15 3.09 28 3.09 16 3.10
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31 0.376 0.750 1.000- 110 1.87 90 1.89 95 1.90 94 1.91 45 3.09 27 3.09 35 3.09 43 3.09
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19 3.09 15 3.09 47 3.09 30 3.09 26 3.09 46 3.09 25 3.09 29 3.10
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32 0.374 0.750 0.500- 93 1.87 89 1.89 96 1.90 109 1.91 30 3.09 28 3.09 44 3.09 36 3.09
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20 3.09 16 3.09 48 3.09 45 3.09 25 3.09 29 3.09 26 3.09 46 3.10
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33 0.624 0.083 0.250- 99 1.87 103 1.89 97 1.90 115 1.91 35 3.09 37 3.09 53 3.09 49 3.09
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17 3.09 45 3.09 61 3.09 36 3.09 40 3.09 52 3.09 39 3.09 51 3.10
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34 0.626 0.417 0.750- 124 1.87 104 1.89 98 1.90 108 1.91 60 3.09 46 3.09 54 3.09 38 3.09
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62 3.09 50 3.09 18 3.09 59 3.09 39 3.09 43 3.09 40 3.09 44 3.10
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35 0.501 0.000 1.000- 106 1.87 102 1.89 99 1.90 90 1.91 33 3.09 31 3.09 23 3.09 39 3.09
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47 3.09 19 3.09 51 3.09 26 3.09 38 3.09 42 3.09 45 3.09 17 3.10
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36 0.499 0.000 0.500- 81 1.87 109 1.89 100 1.90 97 1.91 26 3.09 24 3.09 40 3.09 32 3.09
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48 3.09 20 3.09 52 3.09 33 3.09 45 3.09 17 3.09 38 3.09 42 3.10
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37 0.499 0.333 0.250- 87 1.87 107 1.89 101 1.90 103 1.91 23 3.09 17 3.09 33 3.09 25 3.09
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41 3.09 21 3.09 53 3.09 24 3.09 44 3.09 40 3.09 43 3.09 39 3.10
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38 0.501 0.167 0.750- 104 1.87 100 1.89 102 1.90 88 1.91 40 3.09 26 3.09 34 3.09 18 3.09
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42 3.09 22 3.09 54 3.09 39 3.09 35 3.09 23 3.09 36 3.09 24 3.10
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39 0.626 0.250 1.000- 118 1.87 98 1.89 103 1.90 102 1.91 53 3.09 43 3.09 51 3.09 35 3.09
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59 3.09 55 3.09 23 3.09 38 3.09 34 3.09 54 3.09 33 3.09 37 3.10
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40 0.624 0.250 0.500- 101 1.87 97 1.89 104 1.90 117 1.91 38 3.09 36 3.09 52 3.09 44 3.09
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60 3.09 56 3.09 24 3.09 53 3.09 33 3.09 37 3.09 34 3.09 54 3.10
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41 0.624 0.583 0.250- 107 1.87 111 1.89 105 1.90 123 1.91 43 3.09 37 3.09 45 3.09 53 3.09
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61 3.09 57 3.09 25 3.09 44 3.09 48 3.09 60 3.09 47 3.09 59 3.10
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42 0.626 0.917 0.750- 116 1.87 112 1.89 106 1.90 100 1.91 52 3.09 46 3.09 38 3.09 54 3.09
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62 3.09 58 3.09 26 3.09 51 3.09 47 3.09 35 3.09 48 3.09 36 3.10
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43 0.501 0.500 1.000- 98 1.87 110 1.89 107 1.90 82 1.91 41 3.09 31 3.09 39 3.09 23 3.09
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47 3.09 27 3.09 59 3.09 18 3.09 46 3.09 34 3.09 37 3.09 25 3.10
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44 0.499 0.500 0.500- 89 1.87 101 1.89 108 1.90 105 1.91 18 3.09 24 3.09 32 3.09 40 3.09
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48 3.09 28 3.09 60 3.09 41 3.09 37 3.09 25 3.09 46 3.09 34 3.10
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45 0.499 0.833 0.250- 95 1.87 99 1.89 109 1.90 111 1.91 31 3.09 25 3.09 41 3.09 29 3.09
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61 3.09 17 3.09 33 3.09 32 3.09 36 3.09 48 3.09 35 3.09 47 3.10
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46 0.501 0.667 0.750- 112 1.87 108 1.89 110 1.90 96 1.91 48 3.09 26 3.09 34 3.09 42 3.09
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18 3.09 30 3.09 62 3.09 47 3.09 43 3.09 31 3.09 44 3.09 32 3.10
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47 0.626 0.750 1.000- 126 1.87 106 1.89 111 1.90 110 1.91 61 3.09 43 3.09 51 3.09 59 3.09
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35 3.09 31 3.09 63 3.09 46 3.09 42 3.09 62 3.09 41 3.09 45 3.10
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48 0.624 0.750 0.500- 109 1.87 105 1.89 112 1.90 125 1.91 46 3.09 44 3.09 60 3.09 52 3.09
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36 3.09 32 3.09 64 3.09 61 3.09 41 3.09 45 3.09 42 3.09 62 3.10
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49 0.874 0.083 0.250- 115 1.87 119 1.89 113 1.90 67 1.91 51 3.09 5 3.09 53 3.09 13 3.09
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1 3.09 33 3.09 61 3.09 52 3.09 56 3.09 4 3.09 55 3.09 3 3.10
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50 0.876 0.417 0.750- 76 1.87 120 1.89 114 1.90 124 1.91 12 3.09 54 3.09 62 3.09 6 3.09
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14 3.09 2 3.09 34 3.09 11 3.09 55 3.09 59 3.09 56 3.09 60 3.10
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51 0.751 0.000 1.000- 122 1.87 118 1.89 115 1.90 106 1.91 49 3.09 47 3.09 39 3.09 55 3.09
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63 3.09 35 3.09 3 3.09 42 3.09 54 3.09 58 3.09 61 3.09 33 3.10
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52 0.749 0.000 0.500- 97 1.87 125 1.89 116 1.90 113 1.91 42 3.09 40 3.09 56 3.09 4 3.09
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48 3.09 64 3.09 36 3.09 49 3.09 61 3.09 33 3.09 54 3.09 58 3.10
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53 0.749 0.333 0.250- 103 1.87 123 1.89 117 1.90 119 1.91 39 3.09 33 3.09 49 3.09 41 3.09
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57 3.09 5 3.09 37 3.09 40 3.09 60 3.09 56 3.09 59 3.09 55 3.10
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54 0.751 0.167 0.750- 120 1.87 116 1.89 118 1.90 104 1.91 56 3.09 42 3.09 50 3.09 34 3.09
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58 3.09 38 3.09 6 3.09 55 3.09 51 3.09 39 3.09 52 3.09 40 3.10
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55 0.876 0.250 1.000- 70 1.87 114 1.89 119 1.90 118 1.91 5 3.09 51 3.09 59 3.09 3 3.09
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11 3.09 7 3.09 39 3.09 54 3.09 50 3.09 6 3.09 49 3.09 53 3.10
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56 0.874 0.250 0.500- 117 1.87 113 1.89 120 1.90 69 1.91 54 3.09 4 3.09 12 3.09 52 3.09
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60 3.09 40 3.09 8 3.09 5 3.09 49 3.09 53 3.09 50 3.09 6 3.10
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57 0.874 0.583 0.250- 123 1.87 127 1.89 121 1.90 75 1.91 59 3.09 13 3.09 5 3.09 53 3.09
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61 3.09 41 3.09 9 3.09 60 3.09 64 3.09 12 3.09 63 3.09 11 3.10
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|
58 0.876 0.917 0.750- 68 1.87 128 1.89 122 1.90 116 1.91 4 3.09 54 3.09 62 3.09 6 3.09
|
|
14 3.09 10 3.09 42 3.09 3 3.09 63 3.09 51 3.09 64 3.09 52 3.10
|
|
59 0.751 0.500 1.000- 114 1.87 126 1.89 123 1.90 98 1.91 57 3.09 47 3.09 55 3.09 39 3.09
|
|
63 3.09 43 3.09 11 3.09 34 3.09 62 3.09 50 3.09 53 3.09 41 3.10
|
|
60 0.749 0.500 0.500- 105 1.87 117 1.89 124 1.90 121 1.91 34 3.09 40 3.09 48 3.09 56 3.09
|
|
64 3.09 12 3.09 44 3.09 57 3.09 53 3.09 41 3.09 62 3.09 50 3.10
|
|
61 0.749 0.833 0.250- 111 1.87 115 1.89 125 1.90 127 1.91 47 3.09 41 3.09 57 3.09 13 3.09
|
|
45 3.09 49 3.09 33 3.09 48 3.09 52 3.09 64 3.09 51 3.09 63 3.10
|
|
62 0.751 0.667 0.750- 128 1.87 124 1.89 126 1.90 112 1.91 64 3.09 42 3.09 50 3.09 58 3.09
|
|
34 3.09 46 3.09 14 3.09 63 3.09 59 3.09 47 3.09 60 3.09 48 3.10
|
|
63 0.876 0.750 1.000- 78 1.87 122 1.89 127 1.90 126 1.91 13 3.09 51 3.09 59 3.09 11 3.09
|
|
3 3.09 15 3.09 47 3.09 62 3.09 58 3.09 14 3.09 57 3.09 61 3.10
|
|
64 0.874 0.750 0.500- 125 1.87 121 1.89 128 1.90 77 1.91 62 3.09 12 3.09 4 3.09 60 3.09
|
|
52 3.09 48 3.09 16 3.09 13 3.09 57 3.09 61 3.09 58 3.09 14 3.10
|
|
65 0.127 0.083 0.438- 20 1.87 8 1.89 1 1.90 4 1.91
|
|
66 0.123 0.417 0.938- 11 1.87 7 1.89 2 1.90 27 1.91
|
|
67 0.001 0.000 0.187- 1 1.87 13 1.89 3 1.90 49 1.91
|
|
68 0.999 0.000 0.687- 58 1.87 6 1.89 4 1.90 10 1.91
|
|
69 0.002 0.333 0.438- 8 1.87 12 1.89 5 1.90 56 1.91
|
|
70 0.998 0.167 0.938- 55 1.87 3 1.89 6 1.90 7 1.91
|
|
71 0.126 0.250 0.187- 21 1.87 1 1.89 7 1.90 5 1.91
|
|
72 0.124 0.250 0.687- 6 1.87 2 1.89 8 1.90 22 1.91
|
|
73 0.127 0.583 0.438- 28 1.87 16 1.89 9 1.90 12 1.91
|
|
74 0.123 0.917 0.938- 3 1.87 15 1.89 10 1.90 19 1.91
|
|
75 0.001 0.500 0.187- 9 1.87 5 1.89 11 1.90 57 1.91
|
|
76 0.999 0.500 0.687- 50 1.87 14 1.89 12 1.90 2 1.91
|
|
77 0.002 0.833 0.438- 16 1.87 4 1.89 13 1.90 64 1.91
|
|
78 0.998 0.667 0.938- 63 1.87 11 1.89 14 1.90 15 1.91
|
|
79 0.126 0.750 0.187- 29 1.87 9 1.89 15 1.90 13 1.91
|
|
80 0.124 0.750 0.687- 14 1.87 10 1.89 16 1.90 30 1.91
|
|
81 0.377 0.083 0.438- 36 1.87 24 1.89 17 1.90 20 1.91
|
|
82 0.373 0.417 0.938- 27 1.87 23 1.89 18 1.90 43 1.91
|
|
83 0.251 0.000 0.187- 17 1.87 29 1.89 19 1.90 1 1.91
|
|
84 0.249 0.000 0.687- 10 1.87 22 1.89 20 1.90 26 1.91
|
|
85 0.252 0.333 0.438- 24 1.87 28 1.89 21 1.90 8 1.91
|
|
86 0.248 0.167 0.938- 7 1.87 19 1.89 22 1.90 23 1.91
|
|
87 0.376 0.250 0.187- 37 1.87 17 1.89 23 1.90 21 1.91
|
|
88 0.374 0.250 0.687- 22 1.87 18 1.89 24 1.90 38 1.91
|
|
89 0.377 0.583 0.438- 44 1.87 32 1.89 25 1.90 28 1.91
|
|
90 0.373 0.917 0.938- 19 1.87 31 1.89 26 1.90 35 1.91
|
|
91 0.251 0.500 0.187- 25 1.87 21 1.89 27 1.90 9 1.91
|
|
92 0.249 0.500 0.687- 2 1.87 30 1.89 28 1.90 18 1.91
|
|
93 0.252 0.833 0.438- 32 1.87 20 1.89 29 1.90 16 1.91
|
|
94 0.248 0.667 0.938- 15 1.87 27 1.89 30 1.90 31 1.91
|
|
95 0.376 0.750 0.187- 45 1.87 25 1.89 31 1.90 29 1.91
|
|
96 0.374 0.750 0.687- 30 1.87 26 1.89 32 1.90 46 1.91
|
|
97 0.627 0.083 0.438- 52 1.87 40 1.89 33 1.90 36 1.91
|
|
98 0.623 0.417 0.938- 43 1.87 39 1.89 34 1.90 59 1.91
|
|
99 0.501 0.000 0.187- 33 1.87 45 1.89 35 1.90 17 1.91
|
|
100 0.499 0.000 0.687- 26 1.87 38 1.89 36 1.90 42 1.91
|
|
101 0.502 0.333 0.438- 40 1.87 44 1.89 37 1.90 24 1.91
|
|
102 0.498 0.167 0.938- 23 1.87 35 1.89 38 1.90 39 1.91
|
|
103 0.626 0.250 0.187- 53 1.87 33 1.89 39 1.90 37 1.91
|
|
104 0.624 0.250 0.687- 38 1.87 34 1.89 40 1.90 54 1.91
|
|
105 0.627 0.583 0.438- 60 1.87 48 1.89 41 1.90 44 1.91
|
|
106 0.623 0.917 0.938- 35 1.87 47 1.89 42 1.90 51 1.91
|
|
107 0.501 0.500 0.187- 41 1.87 37 1.89 43 1.90 25 1.91
|
|
108 0.499 0.500 0.687- 18 1.87 46 1.89 44 1.90 34 1.91
|
|
109 0.502 0.833 0.438- 48 1.87 36 1.89 45 1.90 32 1.91
|
|
110 0.498 0.667 0.938- 31 1.87 43 1.89 46 1.90 47 1.91
|
|
111 0.626 0.750 0.187- 61 1.87 41 1.89 47 1.90 45 1.91
|
|
112 0.624 0.750 0.687- 46 1.87 42 1.89 48 1.90 62 1.91
|
|
113 0.877 0.083 0.438- 4 1.87 56 1.89 49 1.90 52 1.91
|
|
114 0.873 0.417 0.938- 59 1.87 55 1.89 50 1.90 11 1.91
|
|
115 0.751 0.000 0.187- 49 1.87 61 1.89 51 1.90 33 1.91
|
|
116 0.749 0.000 0.687- 42 1.87 54 1.89 52 1.90 58 1.91
|
|
117 0.752 0.333 0.438- 56 1.87 60 1.89 53 1.90 40 1.91
|
|
118 0.748 0.167 0.938- 39 1.87 51 1.89 54 1.90 55 1.91
|
|
119 0.876 0.250 0.187- 5 1.87 49 1.89 55 1.90 53 1.91
|
|
120 0.874 0.250 0.687- 54 1.87 50 1.89 56 1.90 6 1.91
|
|
121 0.877 0.583 0.438- 12 1.87 64 1.89 57 1.90 60 1.91
|
|
122 0.873 0.917 0.938- 51 1.87 63 1.89 58 1.90 3 1.91
|
|
123 0.751 0.500 0.187- 57 1.87 53 1.89 59 1.90 41 1.91
|
|
124 0.749 0.500 0.687- 34 1.87 62 1.89 60 1.90 50 1.91
|
|
125 0.752 0.833 0.438- 64 1.87 52 1.89 61 1.90 48 1.91
|
|
126 0.748 0.667 0.938- 47 1.87 59 1.89 62 1.90 63 1.91
|
|
127 0.876 0.750 0.187- 13 1.87 57 1.89 63 1.90 61 1.91
|
|
128 0.874 0.750 0.687- 62 1.87 58 1.89 64 1.90 14 1.91
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.124402000 0.083333500 0.249905000
|
|
0.125598000 0.416667000 0.749905000
|
|
0.000575319 0.000000000 0.999848000
|
|
0.999424681 0.000000130 0.499848000
|
|
0.999401727 0.333333000 0.249905000
|
|
0.000598273 0.166667000 0.749905000
|
|
0.125575000 0.250000000 0.999848000
|
|
0.124425000 0.250000000 0.499848000
|
|
0.124402000 0.583333000 0.249905000
|
|
0.125598000 0.916667000 0.749905000
|
|
0.000575319 0.500000000 0.999848000
|
|
0.999424681 0.500000000 0.499848000
|
|
0.999401727 0.833333000 0.249905000
|
|
0.000598273 0.666667000 0.749905000
|
|
0.125575000 0.750000000 0.999848000
|
|
0.124425000 0.750000000 0.499848000
|
|
0.374402000 0.083333500 0.249905000
|
|
0.375598000 0.416667000 0.749905000
|
|
0.250575000 0.000000000 0.999848000
|
|
0.249425000 0.000000130 0.499848000
|
|
0.249402000 0.333333000 0.249905000
|
|
0.250598000 0.166667000 0.749905000
|
|
0.375575000 0.250000000 0.999848000
|
|
0.374425000 0.250000000 0.499848000
|
|
0.374402000 0.583333000 0.249905000
|
|
0.375598000 0.916667000 0.749905000
|
|
0.250575000 0.500000000 0.999848000
|
|
0.249425000 0.500000000 0.499848000
|
|
0.249402000 0.833333000 0.249905000
|
|
0.250598000 0.666667000 0.749905000
|
|
0.375575000 0.750000000 0.999848000
|
|
0.374425000 0.750000000 0.499848000
|
|
0.624402000 0.083333500 0.249905000
|
|
0.625598000 0.416667000 0.749905000
|
|
0.500575000 0.000000000 0.999848000
|
|
0.499425000 0.000000130 0.499848000
|
|
0.499402000 0.333333000 0.249905000
|
|
0.500598000 0.166667000 0.749905000
|
|
0.625575000 0.250000000 0.999848000
|
|
0.624425000 0.250000000 0.499848000
|
|
0.624402000 0.583333000 0.249905000
|
|
0.625598000 0.916667000 0.749905000
|
|
0.500575000 0.500000000 0.999848000
|
|
0.499425000 0.500000000 0.499848000
|
|
0.499402000 0.833333000 0.249905000
|
|
0.500598000 0.666667000 0.749905000
|
|
0.625575000 0.750000000 0.999848000
|
|
0.624425000 0.750000000 0.499848000
|
|
0.874402000 0.083333500 0.249905000
|
|
0.875598000 0.416667000 0.749905000
|
|
0.750575000 0.000000000 0.999848000
|
|
0.749425000 0.000000130 0.499848000
|
|
0.749402000 0.333333000 0.249905000
|
|
0.750598000 0.166667000 0.749905000
|
|
0.875575000 0.250000000 0.999848000
|
|
0.874425000 0.250000000 0.499848000
|
|
0.874402000 0.583333000 0.249905000
|
|
0.875598000 0.916667000 0.749905000
|
|
0.750575000 0.500000000 0.999848000
|
|
0.749425000 0.500000000 0.499848000
|
|
0.749402000 0.833333000 0.249905000
|
|
0.750598000 0.666667000 0.749905000
|
|
0.875575000 0.750000000 0.999848000
|
|
0.874425000 0.750000000 0.499848000
|
|
0.126619000 0.083333500 0.437941000
|
|
0.123381000 0.416667000 0.937941000
|
|
0.001303240 0.000000000 0.187296000
|
|
0.998696760 0.000000006 0.687296000
|
|
0.001619150 0.333333000 0.437941000
|
|
0.998380850 0.166667000 0.937941000
|
|
0.126303000 0.250000000 0.187296000
|
|
0.123697000 0.250000000 0.687296000
|
|
0.126619000 0.583333000 0.437941000
|
|
0.123381000 0.916667000 0.937941000
|
|
0.001303240 0.500000000 0.187296000
|
|
0.998696760 0.500000000 0.687296000
|
|
0.001619150 0.833333000 0.437941000
|
|
0.998380850 0.666667000 0.937941000
|
|
0.126303000 0.750000000 0.187296000
|
|
0.123697000 0.750000000 0.687296000
|
|
0.376619000 0.083333500 0.437941000
|
|
0.373381000 0.416667000 0.937941000
|
|
0.251303000 0.000000000 0.187296000
|
|
0.248697000 0.000000006 0.687296000
|
|
0.251619000 0.333333000 0.437941000
|
|
0.248381000 0.166667000 0.937941000
|
|
0.376303000 0.250000000 0.187296000
|
|
0.373697000 0.250000000 0.687296000
|
|
0.376619000 0.583333000 0.437941000
|
|
0.373381000 0.916667000 0.937941000
|
|
0.251303000 0.500000000 0.187296000
|
|
0.248697000 0.500000000 0.687296000
|
|
0.251619000 0.833333000 0.437941000
|
|
0.248381000 0.666667000 0.937941000
|
|
0.376303000 0.750000000 0.187296000
|
|
0.373697000 0.750000000 0.687296000
|
|
0.626619000 0.083333500 0.437941000
|
|
0.623381000 0.416667000 0.937941000
|
|
0.501303000 0.000000000 0.187296000
|
|
0.498697000 0.000000006 0.687296000
|
|
0.501619000 0.333333000 0.437941000
|
|
0.498381000 0.166667000 0.937941000
|
|
0.626303000 0.250000000 0.187296000
|
|
0.623697000 0.250000000 0.687296000
|
|
0.626619000 0.583333000 0.437941000
|
|
0.623381000 0.916667000 0.937941000
|
|
0.501303000 0.500000000 0.187296000
|
|
0.498697000 0.500000000 0.687296000
|
|
0.501619000 0.833333000 0.437941000
|
|
0.498381000 0.666667000 0.937941000
|
|
0.626303000 0.750000000 0.187296000
|
|
0.623697000 0.750000000 0.687296000
|
|
0.876619000 0.083333500 0.437941000
|
|
0.873381000 0.416667000 0.937941000
|
|
0.751303000 0.000000000 0.187296000
|
|
0.748697000 0.000000006 0.687296000
|
|
0.751619000 0.333333000 0.437941000
|
|
0.748381000 0.166667000 0.937941000
|
|
0.876303000 0.250000000 0.187296000
|
|
0.873697000 0.250000000 0.687296000
|
|
0.876619000 0.583333000 0.437941000
|
|
0.873381000 0.916667000 0.937941000
|
|
0.751303000 0.500000000 0.187296000
|
|
0.748697000 0.500000000 0.687296000
|
|
0.751619000 0.833333000 0.437941000
|
|
0.748381000 0.666667000 0.937941000
|
|
0.876303000 0.750000000 0.187296000
|
|
0.873697000 0.750000000 0.687296000
|
|
|
|
ion indices of the primitive-cell ions
|
|
primitive index ion index
|
|
1 1
|
|
2 2
|
|
3 3
|
|
4 4
|
|
5 5
|
|
6 6
|
|
7 7
|
|
8 8
|
|
9 9
|
|
10 10
|
|
11 11
|
|
12 12
|
|
13 13
|
|
14 14
|
|
15 15
|
|
16 16
|
|
17 17
|
|
18 18
|
|
19 19
|
|
20 20
|
|
21 21
|
|
22 22
|
|
23 23
|
|
24 24
|
|
25 25
|
|
26 26
|
|
27 27
|
|
28 28
|
|
29 29
|
|
30 30
|
|
31 31
|
|
32 32
|
|
33 33
|
|
34 34
|
|
35 35
|
|
36 36
|
|
37 37
|
|
38 38
|
|
39 39
|
|
40 40
|
|
41 41
|
|
42 42
|
|
43 43
|
|
44 44
|
|
45 45
|
|
46 46
|
|
47 47
|
|
48 48
|
|
49 49
|
|
50 50
|
|
51 51
|
|
52 52
|
|
53 53
|
|
54 54
|
|
55 55
|
|
56 56
|
|
57 57
|
|
58 58
|
|
59 59
|
|
60 60
|
|
61 61
|
|
62 62
|
|
63 63
|
|
64 64
|
|
65 65
|
|
66 66
|
|
67 67
|
|
68 68
|
|
69 69
|
|
70 70
|
|
71 71
|
|
72 72
|
|
73 73
|
|
74 74
|
|
75 75
|
|
76 76
|
|
77 77
|
|
78 78
|
|
79 79
|
|
80 80
|
|
81 81
|
|
82 82
|
|
83 83
|
|
84 84
|
|
85 85
|
|
86 86
|
|
87 87
|
|
88 88
|
|
89 89
|
|
90 90
|
|
91 91
|
|
92 92
|
|
93 93
|
|
94 94
|
|
95 95
|
|
96 96
|
|
97 97
|
|
98 98
|
|
99 99
|
|
100 100
|
|
101 101
|
|
102 102
|
|
103 103
|
|
104 104
|
|
105 105
|
|
106 106
|
|
107 107
|
|
108 108
|
|
109 109
|
|
110 110
|
|
111 111
|
|
112 112
|
|
113 113
|
|
114 114
|
|
115 115
|
|
116 116
|
|
117 117
|
|
118 118
|
|
119 119
|
|
120 120
|
|
121 121
|
|
122 122
|
|
123 123
|
|
124 124
|
|
125 125
|
|
126 126
|
|
127 127
|
|
128 128
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
KPOINTS: some comment make VASP happy
|
|
|
|
Automatic generation of k-mesh.
|
|
Grid dimensions read from file:
|
|
generate k-points for: 3 3 3
|
|
|
|
Generating k-lattice:
|
|
|
|
Cartesian coordinates Fractional coordinates (reciprocal lattice)
|
|
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
|
|
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
|
|
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
|
|
|
|
Length of vectors
|
|
0.026985746 0.031160511 0.032971308
|
|
|
|
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
Subroutine IBZKPT returns following result:
|
|
===========================================
|
|
|
|
Found 14 irreducible k-points:
|
|
|
|
Following reciprocal coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.333333 0.000000 0.000000 2.000000
|
|
0.000000 0.333333 0.000000 2.000000
|
|
0.333333 0.333333 0.000000 2.000000
|
|
-0.333333 0.333333 0.000000 2.000000
|
|
0.000000 0.000000 0.333333 2.000000
|
|
0.333333 0.000000 0.333333 2.000000
|
|
-0.333333 0.000000 0.333333 2.000000
|
|
0.000000 0.333333 0.333333 2.000000
|
|
0.000000 -0.333333 0.333333 2.000000
|
|
0.333333 0.333333 0.333333 2.000000
|
|
-0.333333 -0.333333 0.333333 2.000000
|
|
-0.333333 0.333333 -0.333333 2.000000
|
|
0.333333 -0.333333 -0.333333 2.000000
|
|
|
|
Following cartesian coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.026986 0.000000 0.000000 2.000000
|
|
0.000000 0.031161 0.000000 2.000000
|
|
0.026986 0.031161 0.000000 2.000000
|
|
-0.026986 0.031161 0.000000 2.000000
|
|
0.000000 0.000000 0.032971 2.000000
|
|
0.026986 0.000000 0.032971 2.000000
|
|
-0.026986 0.000000 0.032971 2.000000
|
|
0.000000 0.031161 0.032971 2.000000
|
|
0.000000 -0.031161 0.032971 2.000000
|
|
0.026986 0.031161 0.032971 2.000000
|
|
-0.026986 -0.031161 0.032971 2.000000
|
|
-0.026986 0.031161 -0.032971 2.000000
|
|
0.026986 -0.031161 -0.032971 2.000000
|
|
|
|
|
|
Subroutine IBZKPT_HF returns following result:
|
|
==============================================
|
|
|
|
Found 27 k-points in 1st BZ
|
|
the following 27 k-points will be used (e.g. in the exchange kernel)
|
|
Following reciprocal coordinates: # in IRBZ
|
|
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
|
|
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
|
|
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
|
|
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
|
|
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
|
|
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
|
|
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
|
|
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
|
|
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
|
|
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
|
|
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
|
|
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
|
|
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
|
|
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
|
|
-0.333333 -0.000000 -0.000000 0.03703704 2 t-inv T
|
|
-0.000000 -0.333333 -0.000000 0.03703704 3 t-inv T
|
|
-0.333333 -0.333333 -0.000000 0.03703704 4 t-inv T
|
|
0.333333 -0.333333 -0.000000 0.03703704 5 t-inv T
|
|
-0.000000 -0.000000 -0.333333 0.03703704 6 t-inv T
|
|
-0.333333 -0.000000 -0.333333 0.03703704 7 t-inv T
|
|
0.333333 -0.000000 -0.333333 0.03703704 8 t-inv T
|
|
-0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
|
|
-0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
|
|
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
|
|
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
|
|
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
|
|
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Dimension of arrays:
|
|
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 321
|
|
number of dos NEDOS = 301 number of ions NIONS = 128
|
|
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
|
|
total plane-waves NPLWV = 411600
|
|
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
|
|
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
|
|
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
|
|
support grid NGXF= 168 NGYF= 140 NGZF= 140
|
|
ions per type = 64 64
|
|
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
|
|
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
|
|
|
|
SYSTEM = unknown system
|
|
POSCAR = some random comment to make VASP happy
|
|
|
|
Startparameter for this run:
|
|
NWRITE = 2 write-flag & timer
|
|
PREC = accura normal or accurate (medium, high low for compatibility)
|
|
ISTART = 1 job : 0-new 1-cont 2-samecut
|
|
ICHARG = 0 charge: 1-file 2-atom 10-const
|
|
ISPIN = 1 spin polarized calculation?
|
|
LNONCOLLINEAR = F non collinear calculations
|
|
LSORBIT = F spin-orbit coupling
|
|
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
|
LASPH = F aspherical Exc in radial PAW
|
|
Electronic Relaxation 1
|
|
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
|
|
ENINI = 400.0 initial cutoff
|
|
ENAUG = 644.9 eV augmentation charge cutoff
|
|
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
|
|
EDIFF = 0.1E-08 stopping-criterion for ELM
|
|
LREAL = F real-space projection
|
|
NLSPLINE = F spline interpolate recip. space projectors
|
|
LCOMPAT= F compatible to vasp.4.4
|
|
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
|
LMAXPAW = -100 max onsite density
|
|
LMAXMIX = 2 max onsite mixed and CHGCAR
|
|
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
|
ROPT = 0.00000 0.00000
|
|
Ionic relaxation
|
|
EDIFFG = 0.1E-07 stopping-criterion for IOM
|
|
NSW = 0 number of steps for IOM
|
|
NBLOCK = 1; KBLOCK = 1 inner block; outer block
|
|
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
|
|
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
|
|
ISIF = 3 stress and relaxation
|
|
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
|
|
ISYM = 0 0-nonsym 1-usesym 2-fastsym
|
|
LCORR = T Harris-Foulkes like correction to forces
|
|
|
|
POTIM = 0.5000 time-step for ionic-motion
|
|
TEIN = 0.0 initial temperature
|
|
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
|
SMASS = -3.00 Nose mass-parameter (am)
|
|
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
|
|
SCALEE = 1.0000 scale energy and forces
|
|
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
|
|
PSTRESS= 0.0 pullay stress
|
|
|
|
Mass of Ions in am
|
|
POMASS = 28.09 12.01
|
|
Ionic Valenz
|
|
ZVAL = 4.00 4.00
|
|
Atomic Wigner-Seitz radii
|
|
RWIGS = -1.00 -1.00
|
|
virtual crystal weights
|
|
VCA = 1.00 1.00
|
|
NELECT = 512.0000 total number of electrons
|
|
NUPDOWN= -1.0000 fix difference up-down
|
|
|
|
DOS related values:
|
|
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
|
EFERMI = 0.00; METHOD = LEGACY
|
|
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
|
|
|
|
Electronic relaxation 2 (details)
|
|
IALGO = 38 algorithm
|
|
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
LSUBROT= F optimize rotation matrix (better conditioning)
|
|
TURBO = 0 0=normal 1=particle mesh
|
|
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
|
NREBOOT = 0 no. of reboots
|
|
NMIN = 0 reboot dimension
|
|
EREF = 0.00 reference energy to select bands
|
|
IMIX = 4 mixing-type and parameters
|
|
AMIX = 0.40; BMIX = 1.00
|
|
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
|
AMIN = 0.10
|
|
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
|
|
|
|
Intra band minimization:
|
|
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
|
|
EBREAK = 0.78E-12 absolut break condition
|
|
DEPER = 0.30 relativ break condition
|
|
|
|
TIME = 0.40 timestep for ELM
|
|
|
|
volume/ion in A,a.u. = 10.44 70.43
|
|
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
|
|
Thomas-Fermi vector in A = 2.325285
|
|
|
|
Write flags
|
|
LWAVE = F write WAVECAR
|
|
LDOWNSAMPLE = F k-point downsampling of WAVECAR
|
|
LCHARG = F write CHGCAR
|
|
LVTOT = F write LOCPOT, total local potential
|
|
LVHAR = F write LOCPOT, Hartree potential only
|
|
LELF = F write electronic localiz. function (ELF)
|
|
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
|
|
|
|
|
|
Dipole corrections
|
|
LMONO = F monopole corrections only (constant potential shift)
|
|
LDIPOL = F correct potential (dipole corrections)
|
|
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
|
EPSILON= 1.0000000 bulk dielectric constant
|
|
|
|
Exchange correlation treatment:
|
|
GGA = -- GGA type
|
|
LEXCH = 8 internal setting for exchange type
|
|
LIBXC = F Libxc
|
|
VOSKOWN = 1 Vosko Wilk Nusair interpolation
|
|
LHFCALC = F Hartree Fock is set to
|
|
LHFONE = F Hartree Fock one center treatment
|
|
AEXX = 0.0000 exact exchange contribution
|
|
|
|
Linear response parameters
|
|
LEPSILON= T determine dielectric tensor
|
|
LRPA = F only Hartree local field effects (RPA)
|
|
LNABLA = F use nabla operator in PAW spheres
|
|
LVEL = F velocity operator in full k-point grid
|
|
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
|
OMEGAMAX= -1.0 maximum frequency
|
|
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
|
|
RTIME = -0.100 relaxation time in fs
|
|
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
|
|
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
|
|
|
|
Optional k-point grid parameters
|
|
LKPOINTS_OPT = F use optional k-point grid
|
|
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
|
|
|
|
Orbital magnetization related:
|
|
ORBITALMAG= F switch on orbital magnetization
|
|
LCHIMAG = F perturbation theory with respect to B field
|
|
DQ = 0.001000 dq finite difference perturbation B field
|
|
LLRAUG = F two centre corrections for induced B field
|
|
LBONE = F B-component reconstruction in AE one-centre
|
|
LVGVCALC = T calculate vGv susceptibility
|
|
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
|
|
|
|
Random number generation:
|
|
RANDOM_GENERATOR = DEFAULT
|
|
PCG_SEED = not used
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Static calculation
|
|
charge density and potential will be updated during run
|
|
non-spin polarized calculation
|
|
Variant of blocked Davidson
|
|
Davidson routine will perform the subspace rotation
|
|
perform sub-space diagonalisation
|
|
after iterative eigenvector-optimisation
|
|
modified Broyden-mixing scheme, WC = 100.0
|
|
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
|
Hartree-type preconditioning will be used
|
|
using additional bands 65
|
|
reciprocal scheme for non local part
|
|
use partial core corrections
|
|
calculate Harris-corrections to forces
|
|
(improved forces if not selfconsistent)
|
|
use gradient corrections
|
|
use of overlap-Matrix (Vanderbilt PP)
|
|
Gauss-broadening in eV SIGMA = 0.20
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
|
|
old parameters found on file WAVECAR:
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1325.19
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
|
|
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
|
|
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
|
|
|
|
length of vectors
|
|
|
|
|
|
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.02698575 0.00000000 0.00000000 0.074
|
|
0.00000000 0.03116051 0.00000000 0.074
|
|
0.02698575 0.03116051 0.00000000 0.074
|
|
-0.02698575 0.03116051 0.00000000 0.074
|
|
0.00000000 0.00000000 0.03297131 0.074
|
|
0.02698575 0.00000000 0.03297131 0.074
|
|
-0.02698575 0.00000000 0.03297131 0.074
|
|
0.00000000 0.03116051 0.03297131 0.074
|
|
0.00000000 -0.03116051 0.03297131 0.074
|
|
0.02698575 0.03116051 0.03297131 0.074
|
|
-0.02698575 -0.03116051 0.03297131 0.074
|
|
-0.02698575 0.03116051 -0.03297131 0.074
|
|
0.02698575 -0.03116051 -0.03297131 0.074
|
|
|
|
k-points in reciprocal lattice and weights: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.33333333 0.00000000 0.00000000 0.074
|
|
0.00000000 0.33333333 0.00000000 0.074
|
|
0.33333333 0.33333333 0.00000000 0.074
|
|
-0.33333333 0.33333333 0.00000000 0.074
|
|
0.00000000 0.00000000 0.33333333 0.074
|
|
0.33333333 0.00000000 0.33333333 0.074
|
|
-0.33333333 0.00000000 0.33333333 0.074
|
|
0.00000000 0.33333333 0.33333333 0.074
|
|
0.00000000 -0.33333333 0.33333333 0.074
|
|
0.33333333 0.33333333 0.33333333 0.074
|
|
-0.33333333 -0.33333333 0.33333333 0.074
|
|
-0.33333333 0.33333333 -0.33333333 0.074
|
|
0.33333333 -0.33333333 -0.33333333 0.074
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.12440200 0.08333350 0.24990500
|
|
0.12559800 0.41666700 0.74990500
|
|
0.00057532 0.00000000 0.99984800
|
|
0.99942468 0.00000013 0.49984800
|
|
0.99940173 0.33333300 0.24990500
|
|
0.00059827 0.16666700 0.74990500
|
|
0.12557500 0.25000000 0.99984800
|
|
0.12442500 0.25000000 0.49984800
|
|
0.12440200 0.58333300 0.24990500
|
|
0.12559800 0.91666700 0.74990500
|
|
0.00057532 0.50000000 0.99984800
|
|
0.99942468 0.50000000 0.49984800
|
|
0.99940173 0.83333300 0.24990500
|
|
0.00059827 0.66666700 0.74990500
|
|
0.12557500 0.75000000 0.99984800
|
|
0.12442500 0.75000000 0.49984800
|
|
0.37440200 0.08333350 0.24990500
|
|
0.37559800 0.41666700 0.74990500
|
|
0.25057500 0.00000000 0.99984800
|
|
0.24942500 0.00000013 0.49984800
|
|
0.24940200 0.33333300 0.24990500
|
|
0.25059800 0.16666700 0.74990500
|
|
0.37557500 0.25000000 0.99984800
|
|
0.37442500 0.25000000 0.49984800
|
|
0.37440200 0.58333300 0.24990500
|
|
0.37559800 0.91666700 0.74990500
|
|
0.25057500 0.50000000 0.99984800
|
|
0.24942500 0.50000000 0.49984800
|
|
0.24940200 0.83333300 0.24990500
|
|
0.25059800 0.66666700 0.74990500
|
|
0.37557500 0.75000000 0.99984800
|
|
0.37442500 0.75000000 0.49984800
|
|
0.62440200 0.08333350 0.24990500
|
|
0.62559800 0.41666700 0.74990500
|
|
0.50057500 0.00000000 0.99984800
|
|
0.49942500 0.00000013 0.49984800
|
|
0.49940200 0.33333300 0.24990500
|
|
0.50059800 0.16666700 0.74990500
|
|
0.62557500 0.25000000 0.99984800
|
|
0.62442500 0.25000000 0.49984800
|
|
0.62440200 0.58333300 0.24990500
|
|
0.62559800 0.91666700 0.74990500
|
|
0.50057500 0.50000000 0.99984800
|
|
0.49942500 0.50000000 0.49984800
|
|
0.49940200 0.83333300 0.24990500
|
|
0.50059800 0.66666700 0.74990500
|
|
0.62557500 0.75000000 0.99984800
|
|
0.62442500 0.75000000 0.49984800
|
|
0.87440200 0.08333350 0.24990500
|
|
0.87559800 0.41666700 0.74990500
|
|
0.75057500 0.00000000 0.99984800
|
|
0.74942500 0.00000013 0.49984800
|
|
0.74940200 0.33333300 0.24990500
|
|
0.75059800 0.16666700 0.74990500
|
|
0.87557500 0.25000000 0.99984800
|
|
0.87442500 0.25000000 0.49984800
|
|
0.87440200 0.58333300 0.24990500
|
|
0.87559800 0.91666700 0.74990500
|
|
0.75057500 0.50000000 0.99984800
|
|
0.74942500 0.50000000 0.49984800
|
|
0.74940200 0.83333300 0.24990500
|
|
0.75059800 0.66666700 0.74990500
|
|
0.87557500 0.75000000 0.99984800
|
|
0.87442500 0.75000000 0.49984800
|
|
0.12661900 0.08333350 0.43794100
|
|
0.12338100 0.41666700 0.93794100
|
|
0.00130324 0.00000000 0.18729600
|
|
0.99869676 0.00000001 0.68729600
|
|
0.00161915 0.33333300 0.43794100
|
|
0.99838085 0.16666700 0.93794100
|
|
0.12630300 0.25000000 0.18729600
|
|
0.12369700 0.25000000 0.68729600
|
|
0.12661900 0.58333300 0.43794100
|
|
0.12338100 0.91666700 0.93794100
|
|
0.00130324 0.50000000 0.18729600
|
|
0.99869676 0.50000000 0.68729600
|
|
0.00161915 0.83333300 0.43794100
|
|
0.99838085 0.66666700 0.93794100
|
|
0.12630300 0.75000000 0.18729600
|
|
0.12369700 0.75000000 0.68729600
|
|
0.37661900 0.08333350 0.43794100
|
|
0.37338100 0.41666700 0.93794100
|
|
0.25130300 0.00000000 0.18729600
|
|
0.24869700 0.00000001 0.68729600
|
|
0.25161900 0.33333300 0.43794100
|
|
0.24838100 0.16666700 0.93794100
|
|
0.37630300 0.25000000 0.18729600
|
|
0.37369700 0.25000000 0.68729600
|
|
0.37661900 0.58333300 0.43794100
|
|
0.37338100 0.91666700 0.93794100
|
|
0.25130300 0.50000000 0.18729600
|
|
0.24869700 0.50000000 0.68729600
|
|
0.25161900 0.83333300 0.43794100
|
|
0.24838100 0.66666700 0.93794100
|
|
0.37630300 0.75000000 0.18729600
|
|
0.37369700 0.75000000 0.68729600
|
|
0.62661900 0.08333350 0.43794100
|
|
0.62338100 0.41666700 0.93794100
|
|
0.50130300 0.00000000 0.18729600
|
|
0.49869700 0.00000001 0.68729600
|
|
0.50161900 0.33333300 0.43794100
|
|
0.49838100 0.16666700 0.93794100
|
|
0.62630300 0.25000000 0.18729600
|
|
0.62369700 0.25000000 0.68729600
|
|
0.62661900 0.58333300 0.43794100
|
|
0.62338100 0.91666700 0.93794100
|
|
0.50130300 0.50000000 0.18729600
|
|
0.49869700 0.50000000 0.68729600
|
|
0.50161900 0.83333300 0.43794100
|
|
0.49838100 0.66666700 0.93794100
|
|
0.62630300 0.75000000 0.18729600
|
|
0.62369700 0.75000000 0.68729600
|
|
0.87661900 0.08333350 0.43794100
|
|
0.87338100 0.41666700 0.93794100
|
|
0.75130300 0.00000000 0.18729600
|
|
0.74869700 0.00000001 0.68729600
|
|
0.75161900 0.33333300 0.43794100
|
|
0.74838100 0.16666700 0.93794100
|
|
0.87630300 0.25000000 0.18729600
|
|
0.87369700 0.25000000 0.68729600
|
|
0.87661900 0.58333300 0.43794100
|
|
0.87338100 0.91666700 0.93794100
|
|
0.75130300 0.50000000 0.18729600
|
|
0.74869700 0.50000000 0.68729600
|
|
0.75161900 0.83333300 0.43794100
|
|
0.74838100 0.66666700 0.93794100
|
|
0.87630300 0.75000000 0.18729600
|
|
0.87369700 0.75000000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.53663838 0.89144345 2.52648957
|
|
1.55141162 4.45721190 7.58138957
|
|
0.00710646 0.00000000 10.10826331
|
|
12.34509354 0.00000139 5.05336331
|
|
12.34481001 3.56576310 2.52648957
|
|
0.00738999 1.78288690 7.58138957
|
|
1.55112751 2.67432500 10.10826331
|
|
1.53692249 2.67432500 5.05336331
|
|
1.53663838 6.24008810 2.52648957
|
|
1.55141162 9.80586190 7.58138957
|
|
0.00710646 5.34865000 10.10826331
|
|
12.34509354 5.34865000 5.05336331
|
|
12.34481001 8.91441310 2.52648957
|
|
0.00738999 7.13153690 7.58138957
|
|
1.55112751 8.02297500 10.10826331
|
|
1.53692249 8.02297500 5.05336331
|
|
4.62468838 0.89144345 2.52648957
|
|
4.63946162 4.45721190 7.58138957
|
|
3.09515251 0.00000000 10.10826331
|
|
3.08094749 0.00000139 5.05336331
|
|
3.08066338 3.56576310 2.52648957
|
|
3.09543662 1.78288690 7.58138957
|
|
4.63917751 2.67432500 10.10826331
|
|
4.62497249 2.67432500 5.05336331
|
|
4.62468838 6.24008810 2.52648957
|
|
4.63946162 9.80586190 7.58138957
|
|
3.09515251 5.34865000 10.10826331
|
|
3.08094749 5.34865000 5.05336331
|
|
3.08066338 8.91441310 2.52648957
|
|
3.09543662 7.13153690 7.58138957
|
|
4.63917751 8.02297500 10.10826331
|
|
4.62497249 8.02297500 5.05336331
|
|
7.71273838 0.89144345 2.52648957
|
|
7.72751162 4.45721190 7.58138957
|
|
6.18320251 0.00000000 10.10826331
|
|
6.16899749 0.00000139 5.05336331
|
|
6.16871338 3.56576310 2.52648957
|
|
6.18348662 1.78288690 7.58138957
|
|
7.72722751 2.67432500 10.10826331
|
|
7.71302249 2.67432500 5.05336331
|
|
7.71273838 6.24008810 2.52648957
|
|
7.72751162 9.80586190 7.58138957
|
|
6.18320251 5.34865000 10.10826331
|
|
6.16899749 5.34865000 5.05336331
|
|
6.16871338 8.91441310 2.52648957
|
|
6.18348662 7.13153690 7.58138957
|
|
7.72722751 8.02297500 10.10826331
|
|
7.71302249 8.02297500 5.05336331
|
|
10.80078838 0.89144345 2.52648957
|
|
10.81556162 4.45721190 7.58138957
|
|
9.27125251 0.00000000 10.10826331
|
|
9.25704749 0.00000139 5.05336331
|
|
9.25676338 3.56576310 2.52648957
|
|
9.27153662 1.78288690 7.58138957
|
|
10.81527751 2.67432500 10.10826331
|
|
10.80107249 2.67432500 5.05336331
|
|
10.80078838 6.24008810 2.52648957
|
|
10.81556162 9.80586190 7.58138957
|
|
9.27125251 5.34865000 10.10826331
|
|
9.25704749 5.34865000 5.05336331
|
|
9.25676338 8.91441310 2.52648957
|
|
9.27153662 7.13153690 7.58138957
|
|
10.81527751 8.02297500 10.10826331
|
|
10.80107249 8.02297500 5.05336331
|
|
1.56402321 0.89144345 4.42749592
|
|
1.52402679 4.45721190 9.48239592
|
|
0.01609788 0.00000000 1.89352510
|
|
12.33610212 0.00000007 6.94842510
|
|
0.02000006 3.56576310 4.42749592
|
|
12.33219994 1.78288690 9.48239592
|
|
1.56011992 2.67432500 1.89352510
|
|
1.52793008 2.67432500 6.94842510
|
|
1.56402321 6.24008810 4.42749592
|
|
1.52402679 9.80586190 9.48239592
|
|
0.01609788 5.34865000 1.89352510
|
|
12.33610212 5.34865000 6.94842510
|
|
0.02000006 8.91441310 4.42749592
|
|
12.33219994 7.13153690 9.48239592
|
|
1.56011992 8.02297500 1.89352510
|
|
1.52793008 8.02297500 6.94842510
|
|
4.65207321 0.89144345 4.42749592
|
|
4.61207679 4.45721190 9.48239592
|
|
3.10414492 0.00000000 1.89352510
|
|
3.07195508 0.00000007 6.94842510
|
|
3.10804821 3.56576310 4.42749592
|
|
3.06805179 1.78288690 9.48239592
|
|
4.64816992 2.67432500 1.89352510
|
|
4.61598008 2.67432500 6.94842510
|
|
4.65207321 6.24008810 4.42749592
|
|
4.61207679 9.80586190 9.48239592
|
|
3.10414492 5.34865000 1.89352510
|
|
3.07195508 5.34865000 6.94842510
|
|
3.10804821 8.91441310 4.42749592
|
|
3.06805179 7.13153690 9.48239592
|
|
4.64816992 8.02297500 1.89352510
|
|
4.61598008 8.02297500 6.94842510
|
|
7.74012321 0.89144345 4.42749592
|
|
7.70012679 4.45721190 9.48239592
|
|
6.19219492 0.00000000 1.89352510
|
|
6.16000508 0.00000007 6.94842510
|
|
6.19609821 3.56576310 4.42749592
|
|
6.15610179 1.78288690 9.48239592
|
|
7.73621992 2.67432500 1.89352510
|
|
7.70403008 2.67432500 6.94842510
|
|
7.74012321 6.24008810 4.42749592
|
|
7.70012679 9.80586190 9.48239592
|
|
6.19219492 5.34865000 1.89352510
|
|
6.16000508 5.34865000 6.94842510
|
|
6.19609821 8.91441310 4.42749592
|
|
6.15610179 7.13153690 9.48239592
|
|
7.73621992 8.02297500 1.89352510
|
|
7.70403008 8.02297500 6.94842510
|
|
10.82817321 0.89144345 4.42749592
|
|
10.78817679 4.45721190 9.48239592
|
|
9.28024492 0.00000000 1.89352510
|
|
9.24805508 0.00000007 6.94842510
|
|
9.28414821 3.56576310 4.42749592
|
|
9.24415179 1.78288690 9.48239592
|
|
10.82426992 2.67432500 1.89352510
|
|
10.79208008 2.67432500 6.94842510
|
|
10.82817321 6.24008810 4.42749592
|
|
10.78817679 9.80586190 9.48239592
|
|
9.28024492 5.34865000 1.89352510
|
|
9.24805508 5.34865000 6.94842510
|
|
9.28414821 8.91441310 4.42749592
|
|
9.24415179 7.13153690 9.48239592
|
|
10.82426992 8.02297500 1.89352510
|
|
10.79208008 8.02297500 6.94842510
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
|
|
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
|
|
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
|
|
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
|
|
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
|
|
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
|
|
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
|
|
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
|
|
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
|
|
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
|
|
|
|
maximum and minimum number of plane-waves per node : 24299 24247
|
|
|
|
maximum number of plane-waves: 24299
|
|
maximum index in each direction:
|
|
IXMAX= 20 IYMAX= 17 IZMAX= 16
|
|
IXMIN= -20 IYMIN= -17 IZMIN= -16
|
|
|
|
|
|
serial 3D FFT for wavefunctions
|
|
parallel 3D FFT for charge:
|
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
|
|
|
|
total amount of memory used by VASP MPI-rank0 2261005. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93308. kBytes
|
|
fftplans : 113644. kBytes
|
|
grid : 202836. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 1820824. kBytes
|
|
|
|
INWAV: cpu time 0.9520: real time 3.3363
|
|
Broyden mixing: mesh for mixing (old mesh)
|
|
NGX = 41 NGY = 35 NGZ = 33
|
|
(NGX =168 NGY =140 NGZ =140)
|
|
gives a total of 47355 points
|
|
|
|
charge density for first step will be calculated from the start-wavefunctions
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Maximum index for augmentation-charges 10009 (set IRDMAX)
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
initial charge from wavefunction
|
|
First call to EWALD: gamma= 0.161
|
|
Maximum number of real-space cells 3x 3x 3
|
|
Maximum number of reciprocal cells 3x 3x 3
|
|
|
|
FEWALD: cpu time 0.0755: real time 0.0755
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0730: real time 0.0731
|
|
SETDIJ: cpu time 0.0789: real time 0.0790
|
|
EDDAV: cpu time 17.9667: real time 18.0169
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.9099: real time 0.9107
|
|
MIXING: cpu time 0.0726: real time 0.0727
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.1066: real time 19.1580
|
|
|
|
eigenvalue-minimisations : 10494
|
|
total energy-change (2. order) :-0.9533263E+03 (-0.1185444E+03)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -8.0573224 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21765E+01 rms(broyden)= 0.21764E+01
|
|
rms(prec ) = 0.22202E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.28633508
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.02439379
|
|
PAW double counting = 85174.14292565 -84095.47983981
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1103.98605510
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -953.32625533 eV
|
|
|
|
energy without entropy = -953.32625533 energy(sigma->0) = -953.32625533
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0666: real time 0.0667
|
|
SETDIJ: cpu time 0.0826: real time 0.0827
|
|
EDDAV: cpu time 17.9095: real time 17.9568
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7742: real time 0.7749
|
|
MIXING: cpu time 0.0692: real time 0.0693
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.9075: real time 18.9559
|
|
|
|
eigenvalue-minimisations : 10646
|
|
total energy-change (2. order) :-0.1091411E+02 (-0.1231422E+02)
|
|
number of electron 512.0000035 magnetization
|
|
augmentation part -7.7959275 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16348E+01 rms(broyden)= 0.16348E+01
|
|
rms(prec ) = 0.16564E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7256
|
|
1.7256
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2039.97522509
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.75359277
|
|
PAW double counting = 80488.38099041 -79409.58453203
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1075.89826284
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.24036608 eV
|
|
|
|
energy without entropy = -964.24036608 energy(sigma->0) = -964.24036608
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0636: real time 0.0637
|
|
SETDIJ: cpu time 0.0810: real time 0.0811
|
|
EDDAV: cpu time 17.7621: real time 17.8057
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 0.7806: real time 0.7814
|
|
MIXING: cpu time 0.0499: real time 0.0499
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.7425: real time 18.7872
|
|
|
|
eigenvalue-minimisations : 10574
|
|
total energy-change (2. order) : 0.3970618E+00 (-0.3605581E+00)
|
|
number of electron 512.0000035 magnetization
|
|
augmentation part -7.8994681 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.55368E+00 rms(broyden)= 0.55368E+00
|
|
rms(prec ) = 0.55488E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7333
|
|
0.9833 2.4834
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2061.97513467
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.37968885
|
|
PAW double counting = 70773.70861530 -69695.33032999
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.08731124
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84330426 eV
|
|
|
|
energy without entropy = -963.84330426 energy(sigma->0) = -963.84330426
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0552: real time 0.0553
|
|
SETDIJ: cpu time 0.0812: real time 0.0812
|
|
EDDAV: cpu time 18.1961: real time 18.2417
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7380: real time 0.7394
|
|
MIXING: cpu time 0.0458: real time 0.0458
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.1217: real time 19.1689
|
|
|
|
eigenvalue-minimisations : 10935
|
|
total energy-change (2. order) :-0.5918350E-01 (-0.6011118E-01)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.9156869 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10425E+00 rms(broyden)= 0.10424E+00
|
|
rms(prec ) = 0.11896E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6073
|
|
2.4897 0.9982 1.3341
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2062.71240540
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.43019666
|
|
PAW double counting = 66201.90238030 -65123.70802397
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.89881964
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.90248776 eV
|
|
|
|
energy without entropy = -963.90248776 energy(sigma->0) = -963.90248776
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0527: real time 0.0528
|
|
SETDIJ: cpu time 0.0778: real time 0.0779
|
|
EDDAV: cpu time 17.5279: real time 17.5686
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7698: real time 0.7702
|
|
MIXING: cpu time 0.0557: real time 0.0557
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.4892: real time 18.5306
|
|
|
|
eigenvalue-minimisations : 10495
|
|
total energy-change (2. order) : 0.2296231E-01 (-0.9236368E-02)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8789850 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38424E-01 rms(broyden)= 0.38419E-01
|
|
rms(prec ) = 0.40357E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6202
|
|
2.6077 0.9711 1.4510 1.4510
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2057.90660371
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.06273106
|
|
PAW double counting = 65972.23950727 -64894.03255141
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.47084633
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87952545 eV
|
|
|
|
energy without entropy = -963.87952545 energy(sigma->0) = -963.87952545
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0608: real time 0.0608
|
|
SETDIJ: cpu time 0.0791: real time 0.0792
|
|
EDDAV: cpu time 17.6962: real time 17.7356
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.8081: real time 0.8089
|
|
MIXING: cpu time 0.0675: real time 0.0677
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.7171: real time 18.7577
|
|
|
|
eigenvalue-minimisations : 10447
|
|
total energy-change (2. order) :-0.3858287E-03 (-0.1237840E-02)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8840543 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12229E-01 rms(broyden)= 0.12228E-01
|
|
rms(prec ) = 0.13270E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5471
|
|
2.5526 1.5353 1.5353 1.0561 1.0561
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2059.10263148
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.15176613
|
|
PAW double counting = 65827.07756760 -64748.87496180
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.58180325
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87991128 eV
|
|
|
|
energy without entropy = -963.87991128 energy(sigma->0) = -963.87991128
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0705: real time 0.0707
|
|
SETDIJ: cpu time 0.0840: real time 0.0841
|
|
EDDAV: cpu time 18.0522: real time 18.0931
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7482: real time 0.7492
|
|
MIXING: cpu time 0.0485: real time 0.0486
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.0089: real time 19.0512
|
|
|
|
eigenvalue-minimisations : 10680
|
|
total energy-change (2. order) : 0.1156905E-03 (-0.1249051E-03)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8827463 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.30268E-02 rms(broyden)= 0.30263E-02
|
|
rms(prec ) = 0.32247E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4939
|
|
2.5725 1.6657 1.6657 0.9218 1.0687 1.0687
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.81965486
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13166591
|
|
PAW double counting = 65884.48498576 -64806.27638517
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.31304775
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87979559 eV
|
|
|
|
energy without entropy = -963.87979559 energy(sigma->0) = -963.87979559
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0487: real time 0.0487
|
|
SETDIJ: cpu time 0.0818: real time 0.0820
|
|
EDDAV: cpu time 17.5661: real time 17.6098
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.8505: real time 0.8511
|
|
MIXING: cpu time 0.0886: real time 0.0887
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.6412: real time 18.6859
|
|
|
|
eigenvalue-minimisations : 10424
|
|
total energy-change (2. order) :-0.9597680E-05 (-0.1425319E-04)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8827179 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15695E-02 rms(broyden)= 0.15694E-02
|
|
rms(prec ) = 0.17027E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4436
|
|
2.5480 1.6486 1.6486 0.9938 0.9938 1.1362 1.1362
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.82465233
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13243121
|
|
PAW double counting = 65885.53838429 -64807.32871272
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.31619935
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980519 eV
|
|
|
|
energy without entropy = -963.87980519 energy(sigma->0) = -963.87980519
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0604: real time 0.0604
|
|
SETDIJ: cpu time 0.0802: real time 0.0803
|
|
EDDAV: cpu time 17.8454: real time 17.8843
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7526: real time 0.7535
|
|
MIXING: cpu time 0.0690: real time 0.0691
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.8131: real time 18.8530
|
|
|
|
eigenvalue-minimisations : 10576
|
|
total energy-change (2. order) : 0.8009042E-06 (-0.2257130E-05)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8822897 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.66509E-03 rms(broyden)= 0.66494E-03
|
|
rms(prec ) = 0.69163E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4719
|
|
2.5523 1.9010 1.9010 0.9589 1.0424 1.1647 1.1275 1.1275
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.77781256
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12924709
|
|
PAW double counting = 65894.96815893 -64816.75752478
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27158191
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980439 eV
|
|
|
|
energy without entropy = -963.87980439 energy(sigma->0) = -963.87980439
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0624: real time 0.0624
|
|
SETDIJ: cpu time 0.0819: real time 0.0820
|
|
EDDAV: cpu time 17.6512: real time 17.6923
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 0.7906: real time 0.7912
|
|
MIXING: cpu time 0.0601: real time 0.0599
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.6515: real time 18.6932
|
|
|
|
eigenvalue-minimisations : 10408
|
|
total energy-change (2. order) : 0.3415962E-06 (-0.3147777E-06)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8824110 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.25318E-03 rms(broyden)= 0.25316E-03
|
|
rms(prec ) = 0.27206E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4739
|
|
2.5277 2.5277 1.6036 1.6036 1.0591 1.0591 0.9658 0.9594 0.9594
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.78832731
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13037216
|
|
PAW double counting = 65898.67521508 -64820.46398908
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.28038008
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980405 eV
|
|
|
|
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0565: real time 0.0565
|
|
SETDIJ: cpu time 0.0807: real time 0.0808
|
|
EDDAV: cpu time 17.4246: real time 17.4724
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7540: real time 0.7561
|
|
MIXING: cpu time 0.0508: real time 0.0513
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.3722: real time 18.4226
|
|
|
|
eigenvalue-minimisations : 10320
|
|
total energy-change (2. order) :-0.1137507E-06 (-0.4652711E-07)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823253 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.72615E-04 rms(broyden)= 0.72597E-04
|
|
rms(prec ) = 0.77298E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4511
|
|
2.6087 2.6087 1.6415 1.6415 1.0533 1.0533 0.9252 0.9252 1.0268 1.0268
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.77237453
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12931961
|
|
PAW double counting = 65900.58158243 -64822.37006613
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26518945
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980416 eV
|
|
|
|
energy without entropy = -963.87980416 energy(sigma->0) = -963.87980416
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0516: real time 0.0517
|
|
SETDIJ: cpu time 0.0798: real time 0.0799
|
|
EDDAV: cpu time 18.0982: real time 18.1415
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7572: real time 0.7595
|
|
MIXING: cpu time 0.0586: real time 0.0588
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.0509: real time 19.0969
|
|
|
|
eigenvalue-minimisations : 10799
|
|
total energy-change (2. order) : 0.4654748E-07 (-0.5110607E-08)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823122 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.59086E-04 rms(broyden)= 0.59082E-04
|
|
rms(prec ) = 0.63421E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4803
|
|
2.7114 2.5577 1.9161 1.5519 1.5519 1.0441 1.0441 1.1866 0.9635 0.9635
|
|
0.7919
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.77394242
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12947083
|
|
PAW double counting = 65900.63811208 -64822.42659105
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26660142
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980411 eV
|
|
|
|
energy without entropy = -963.87980411 energy(sigma->0) = -963.87980411
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0448: real time 0.0448
|
|
SETDIJ: cpu time 0.0820: real time 0.0820
|
|
EDDAV: cpu time 17.6348: real time 17.6835
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 0.8131: real time 0.8133
|
|
MIXING: cpu time 0.0256: real time 0.0256
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.6058: real time 18.6548
|
|
|
|
eigenvalue-minimisations : 10166
|
|
total energy-change (2. order) : 0.8093366E-07 (-0.2952834E-08)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823435 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18896E-04 rms(broyden)= 0.18891E-04
|
|
rms(prec ) = 0.21516E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4492
|
|
2.6194 2.4581 2.1344 1.7646 1.0155 1.0155 1.2797 1.2797 1.0443 0.9708
|
|
0.9708 0.8377
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.77816352
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12980319
|
|
PAW double counting = 65900.50706852 -64822.29558583
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27052859
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980403 eV
|
|
|
|
energy without entropy = -963.87980403 energy(sigma->0) = -963.87980403
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0323: real time 0.0324
|
|
SETDIJ: cpu time 0.0762: real time 0.0762
|
|
EDDAV: cpu time 16.1922: real time 16.2274
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 0.7582: real time 0.7592
|
|
MIXING: cpu time 0.0466: real time 0.0466
|
|
--------------------------------------------
|
|
LOOP: cpu time 17.1111: real time 17.1473
|
|
|
|
eigenvalue-minimisations : 9139
|
|
total energy-change (2. order) :-0.3196624E-07 (-0.5750269E-09)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823334 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.53694E-05 rms(broyden)= 0.53684E-05
|
|
rms(prec ) = 0.62976E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4825
|
|
2.6496 2.6496 2.4662 1.6151 1.6151 1.2271 1.2271 1.0326 1.0326 1.0342
|
|
0.9351 0.9351 0.8535
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.77670987
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12969069
|
|
PAW double counting = 65900.40054346 -64822.18906948
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26919613
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980406 eV
|
|
|
|
energy without entropy = -963.87980406 energy(sigma->0) = -963.87980406
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0514: real time 0.0516
|
|
SETDIJ: cpu time 0.0798: real time 0.0799
|
|
EDDAV: cpu time 11.5389: real time 11.5691
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 0.7479: real time 0.7488
|
|
MIXING: cpu time 0.0605: real time 0.0605
|
|
--------------------------------------------
|
|
LOOP: cpu time 12.4840: real time 12.5155
|
|
|
|
eigenvalue-minimisations : 5709
|
|
total energy-change (2. order) : 0.1084027E-07 (-0.4287130E-10)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823333 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32298E-05 rms(broyden)= 0.32296E-05
|
|
rms(prec ) = 0.37888E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4744
|
|
2.6975 2.5296 2.4317 1.7569 1.7569 1.3250 1.3250 1.0331 1.0331 1.0010
|
|
0.9745 0.9745 0.9013 0.9013
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.77693211
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12970959
|
|
PAW double counting = 65900.41172977 -64822.20025838
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26940205
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980405 eV
|
|
|
|
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0476: real time 0.0477
|
|
SETDIJ: cpu time 0.0804: real time 0.0805
|
|
EDDAV: cpu time 11.8358: real time 11.8651
|
|
DOS: cpu time 0.0057: real time 0.0057
|
|
CHARGE: cpu time 0.9133: real time 0.9135
|
|
MIXING: cpu time 0.1448: real time 0.1451
|
|
--------------------------------------------
|
|
LOOP: cpu time 13.0275: real time 13.0576
|
|
|
|
eigenvalue-minimisations : 5726
|
|
total energy-change (2. order) : 0.1565923E-08 (-0.1887695E-10)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823334 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12834E-05 rms(broyden)= 0.12832E-05
|
|
rms(prec ) = 0.14781E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4602
|
|
2.5726 2.5726 2.4917 1.6704 1.4443 1.4443 1.3975 1.2779 1.2779 1.0154
|
|
1.0154 1.0051 0.8462 0.9355 0.9355
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.77696548
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12971220
|
|
PAW double counting = 65900.40760196 -64822.19612947
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26943173
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980405 eV
|
|
|
|
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0797: real time 0.0799
|
|
SETDIJ: cpu time 0.0847: real time 0.0848
|
|
EDDAV: cpu time 11.8373: real time 11.8725
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
--------------------------------------------
|
|
LOOP: cpu time 12.0073: real time 12.0427
|
|
|
|
eigenvalue-minimisations : 5687
|
|
total energy-change (2. order) :-0.8360530E-09 (-0.8090899E-11)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823334 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25325252
|
|
-Hartree energ DENC = -2058.77693800
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12971017
|
|
PAW double counting = 65900.40704889 -64822.19557596
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26940584
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980405 eV
|
|
|
|
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5180 2 -80.5180 3 -80.4755 4 -80.4755 5 -80.5180
|
|
6 -80.5180 7 -80.4755 8 -80.4755 9 -80.5180 10 -80.5180
|
|
11 -80.4755 12 -80.4755 13 -80.5180 14 -80.5180 15 -80.4755
|
|
16 -80.4755 17 -80.5180 18 -80.5180 19 -80.4755 20 -80.4755
|
|
21 -80.5180 22 -80.5180 23 -80.4755 24 -80.4755 25 -80.5180
|
|
26 -80.5180 27 -80.4755 28 -80.4755 29 -80.5180 30 -80.5180
|
|
31 -80.4755 32 -80.4755 33 -80.5180 34 -80.5180 35 -80.4755
|
|
36 -80.4755 37 -80.5180 38 -80.5180 39 -80.4755 40 -80.4755
|
|
41 -80.5180 42 -80.5180 43 -80.4755 44 -80.4755 45 -80.5180
|
|
46 -80.5180 47 -80.4755 48 -80.4755 49 -80.5180 50 -80.5180
|
|
51 -80.4755 52 -80.4755 53 -80.5180 54 -80.5180 55 -80.4755
|
|
56 -80.4755 57 -80.5180 58 -80.5180 59 -80.4755 60 -80.4755
|
|
61 -80.5180 62 -80.5180 63 -80.4755 64 -80.4755 65 -44.9023
|
|
66 -44.9024 67 -44.9632 68 -44.9632 69 -44.9023 70 -44.9023
|
|
71 -44.9632 72 -44.9632 73 -44.9023 74 -44.9024 75 -44.9632
|
|
76 -44.9632 77 -44.9024 78 -44.9023 79 -44.9632 80 -44.9632
|
|
81 -44.9023 82 -44.9024 83 -44.9632 84 -44.9632 85 -44.9023
|
|
86 -44.9024 87 -44.9632 88 -44.9632 89 -44.9023 90 -44.9023
|
|
91 -44.9632 92 -44.9632 93 -44.9023 94 -44.9024 95 -44.9632
|
|
96 -44.9632 97 -44.9023 98 -44.9023 99 -44.9632 100 -44.9632
|
|
101 -44.9023 102 -44.9023 103 -44.9632 104 -44.9632 105 -44.9023
|
|
106 -44.9023 107 -44.9632 108 -44.9632 109 -44.9024 110 -44.9023
|
|
111 -44.9632 112 -44.9632 113 -44.9024 114 -44.9023 115 -44.9632
|
|
116 -44.9632 117 -44.9023 118 -44.9023 119 -44.9633 120 -44.9632
|
|
121 -44.9024 122 -44.9023 123 -44.9632 124 -44.9632 125 -44.9024
|
|
126 -44.9023 127 -44.9632 128 -44.9632
|
|
|
|
|
|
|
|
E-fermi : 8.9799 XC(G=0): -11.3152 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 8.9798696662
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3381 2.00000
|
|
2 -6.5400 2.00000
|
|
3 -6.5400 2.00000
|
|
4 -6.2803 2.00000
|
|
5 -6.2803 2.00000
|
|
6 -6.1698 2.00000
|
|
7 -6.1338 2.00000
|
|
8 -5.5233 2.00000
|
|
9 -5.5233 2.00000
|
|
10 -5.5210 2.00000
|
|
11 -5.5210 2.00000
|
|
12 -5.4027 2.00000
|
|
13 -5.4027 2.00000
|
|
14 -5.3623 2.00000
|
|
15 -5.3623 2.00000
|
|
16 -5.1565 2.00000
|
|
17 -5.1565 2.00000
|
|
18 -5.1140 2.00000
|
|
19 -5.1140 2.00000
|
|
20 -4.4559 2.00000
|
|
21 -4.4559 2.00000
|
|
22 -4.4451 2.00000
|
|
23 -4.4451 2.00000
|
|
24 -4.4066 2.00000
|
|
25 -4.4066 2.00000
|
|
26 -4.3936 2.00000
|
|
27 -4.3936 2.00000
|
|
28 -4.3564 2.00000
|
|
29 -4.3564 2.00000
|
|
30 -3.9667 2.00000
|
|
31 -3.9535 2.00000
|
|
32 -3.9395 2.00000
|
|
33 -3.8069 2.00000
|
|
34 -3.4420 2.00000
|
|
35 -3.4420 2.00000
|
|
36 -3.4349 2.00000
|
|
37 -3.4197 2.00000
|
|
38 -3.4149 2.00000
|
|
39 -3.3791 2.00000
|
|
40 -3.3791 2.00000
|
|
41 -3.2897 2.00000
|
|
42 -3.2897 2.00000
|
|
43 -3.1800 2.00000
|
|
44 -3.1737 2.00000
|
|
45 -3.1561 2.00000
|
|
46 -3.1561 2.00000
|
|
47 -3.1553 2.00000
|
|
48 -2.9626 2.00000
|
|
49 -2.9626 2.00000
|
|
50 -2.9019 2.00000
|
|
51 -2.9019 2.00000
|
|
52 -2.7459 2.00000
|
|
53 -2.7459 2.00000
|
|
54 -2.4784 2.00000
|
|
55 -2.4784 2.00000
|
|
56 -2.4773 2.00000
|
|
57 -2.4674 2.00000
|
|
58 -2.4674 2.00000
|
|
59 -2.4426 2.00000
|
|
60 -2.4350 2.00000
|
|
61 -2.4350 2.00000
|
|
62 -2.4104 2.00000
|
|
63 -2.1377 2.00000
|
|
64 -2.1377 2.00000
|
|
65 -0.4856 2.00000
|
|
66 -0.4264 2.00000
|
|
67 -0.4204 2.00000
|
|
68 -0.4201 2.00000
|
|
69 -0.1588 2.00000
|
|
70 -0.1268 2.00000
|
|
71 -0.0928 2.00000
|
|
72 0.2186 2.00000
|
|
73 0.2186 2.00000
|
|
74 0.2201 2.00000
|
|
75 0.2201 2.00000
|
|
76 0.4191 2.00000
|
|
77 0.4191 2.00000
|
|
78 0.5109 2.00000
|
|
79 0.5109 2.00000
|
|
80 0.8349 2.00000
|
|
81 0.8349 2.00000
|
|
82 0.8382 2.00000
|
|
83 0.8382 2.00000
|
|
84 0.8500 2.00000
|
|
85 0.8500 2.00000
|
|
86 0.9940 2.00000
|
|
87 0.9940 2.00000
|
|
88 1.0551 2.00000
|
|
89 1.0740 2.00000
|
|
90 1.0960 2.00000
|
|
91 1.2387 2.00000
|
|
92 1.2387 2.00000
|
|
93 1.2656 2.00000
|
|
94 1.2656 2.00000
|
|
95 1.4750 2.00000
|
|
96 1.4834 2.00000
|
|
97 1.4991 2.00000
|
|
98 1.6379 2.00000
|
|
99 1.6379 2.00000
|
|
100 1.8196 2.00000
|
|
101 1.8196 2.00000
|
|
102 1.8267 2.00000
|
|
103 1.8267 2.00000
|
|
104 2.2046 2.00000
|
|
105 2.2046 2.00000
|
|
106 2.2064 2.00000
|
|
107 2.2064 2.00000
|
|
108 2.2198 2.00000
|
|
109 2.2198 2.00000
|
|
110 2.2980 2.00000
|
|
111 2.2980 2.00000
|
|
112 2.5092 2.00000
|
|
113 2.5092 2.00000
|
|
114 2.6154 2.00000
|
|
115 2.6154 2.00000
|
|
116 2.6685 2.00000
|
|
117 2.6685 2.00000
|
|
118 2.7844 2.00000
|
|
119 2.7844 2.00000
|
|
120 2.8092 2.00000
|
|
121 2.8092 2.00000
|
|
122 2.9631 2.00000
|
|
123 2.9631 2.00000
|
|
124 3.1664 2.00000
|
|
125 3.1664 2.00000
|
|
126 3.1859 2.00000
|
|
127 3.2072 2.00000
|
|
128 3.2286 2.00000
|
|
129 3.4786 2.00000
|
|
130 3.4786 2.00000
|
|
131 3.4917 2.00000
|
|
132 3.4917 2.00000
|
|
133 3.5015 2.00000
|
|
134 3.5015 2.00000
|
|
135 3.5625 2.00000
|
|
136 3.5625 2.00000
|
|
137 3.6032 2.00000
|
|
138 3.6032 2.00000
|
|
139 3.6055 2.00000
|
|
140 3.6055 2.00000
|
|
141 3.6302 2.00000
|
|
142 3.6302 2.00000
|
|
143 3.7089 2.00000
|
|
144 3.7490 2.00000
|
|
145 3.8858 2.00000
|
|
146 3.8858 2.00000
|
|
147 4.0012 2.00000
|
|
148 4.0102 2.00000
|
|
149 4.0216 2.00000
|
|
150 4.0959 2.00000
|
|
151 4.0959 2.00000
|
|
152 4.4007 2.00000
|
|
153 4.4007 2.00000
|
|
154 4.4472 2.00000
|
|
155 4.4472 2.00000
|
|
156 4.5096 2.00000
|
|
157 4.5096 2.00000
|
|
158 4.5374 2.00000
|
|
159 4.5374 2.00000
|
|
160 4.7835 2.00000
|
|
161 4.7835 2.00000
|
|
162 4.8398 2.00000
|
|
163 4.8441 2.00000
|
|
164 4.8453 2.00000
|
|
165 4.8513 2.00000
|
|
166 4.8513 2.00000
|
|
167 4.8598 2.00000
|
|
168 4.8598 2.00000
|
|
169 4.9401 2.00000
|
|
170 4.9401 2.00000
|
|
171 4.9921 2.00000
|
|
172 4.9921 2.00000
|
|
173 5.0250 2.00000
|
|
174 5.0250 2.00000
|
|
175 5.1565 2.00000
|
|
176 5.1565 2.00000
|
|
177 5.2945 2.00000
|
|
178 5.2945 2.00000
|
|
179 5.3505 2.00000
|
|
180 5.3505 2.00000
|
|
181 5.3918 2.00000
|
|
182 5.3918 2.00000
|
|
183 5.4435 2.00000
|
|
184 5.4435 2.00000
|
|
185 5.4451 2.00000
|
|
186 5.4451 2.00000
|
|
187 5.4582 2.00000
|
|
188 5.4582 2.00000
|
|
189 5.4938 2.00000
|
|
190 5.4938 2.00000
|
|
191 5.5025 2.00000
|
|
192 5.5025 2.00000
|
|
193 5.6529 2.00000
|
|
194 5.6564 2.00000
|
|
195 5.6565 2.00000
|
|
196 5.6756 2.00000
|
|
197 5.6989 2.00000
|
|
198 5.7031 2.00000
|
|
199 5.7031 2.00000
|
|
200 5.7283 2.00000
|
|
201 5.7283 2.00000
|
|
202 5.7296 2.00000
|
|
203 5.7479 2.00000
|
|
204 5.7681 2.00000
|
|
205 5.7681 2.00000
|
|
206 5.7807 2.00000
|
|
207 5.8586 2.00000
|
|
208 5.8686 2.00000
|
|
209 5.8757 2.00000
|
|
210 5.9432 2.00000
|
|
211 5.9432 2.00000
|
|
212 5.9581 2.00000
|
|
213 5.9581 2.00000
|
|
214 6.1155 2.00000
|
|
215 6.1155 2.00000
|
|
216 6.1162 2.00000
|
|
217 6.1162 2.00000
|
|
218 6.3556 2.00000
|
|
219 6.3556 2.00000
|
|
220 6.4243 2.00000
|
|
221 6.4243 2.00000
|
|
222 6.4650 2.00000
|
|
223 6.4650 2.00000
|
|
224 6.4868 2.00000
|
|
225 6.4993 2.00000
|
|
226 6.4993 2.00000
|
|
227 6.5056 2.00000
|
|
228 6.5056 2.00000
|
|
229 6.5142 2.00000
|
|
230 6.5307 2.00000
|
|
231 6.7405 2.00000
|
|
232 6.7405 2.00000
|
|
233 6.7891 2.00000
|
|
234 6.7891 2.00000
|
|
235 6.8642 2.00000
|
|
236 6.8642 2.00000
|
|
237 6.8733 2.00000
|
|
238 6.8979 2.00000
|
|
239 6.9566 2.00000
|
|
240 6.9604 2.00000
|
|
241 6.9622 2.00000
|
|
242 7.2244 2.00000
|
|
243 7.2244 2.00000
|
|
244 7.2476 2.00000
|
|
245 7.2476 2.00000
|
|
246 7.2934 2.00000
|
|
247 7.3151 2.00000
|
|
248 7.5222 2.00000
|
|
249 7.5360 2.00000
|
|
250 7.5360 2.00000
|
|
251 7.5560 2.00000
|
|
252 7.5560 2.00000
|
|
253 7.5636 2.00000
|
|
254 8.0320 2.00000
|
|
255 8.0804 2.00000
|
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140 3.7660 2.00000
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141 3.7794 2.00000
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142 3.8023 2.00000
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144 3.8527 2.00000
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145 3.9394 2.00000
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146 4.1136 2.00000
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147 4.1392 2.00000
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152 4.2554 2.00000
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156 4.5399 2.00000
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157 4.5547 2.00000
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162 4.7087 2.00000
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163 4.7607 2.00000
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165 4.7740 2.00000
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172 5.1633 2.00000
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173 5.1682 2.00000
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177 5.2494 2.00000
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178 5.2520 2.00000
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179 5.2531 2.00000
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180 5.2655 2.00000
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183 5.3019 2.00000
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184 5.3176 2.00000
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185 5.3391 2.00000
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186 5.3862 2.00000
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187 5.3918 2.00000
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188 5.4424 2.00000
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189 5.4946 2.00000
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190 5.5246 2.00000
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191 5.5301 2.00000
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193 5.5748 2.00000
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194 5.5897 2.00000
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195 5.5903 2.00000
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196 5.5935 2.00000
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200 5.6804 2.00000
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201 5.7320 2.00000
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203 5.8633 2.00000
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204 5.8645 2.00000
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205 5.8930 2.00000
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206 5.9153 2.00000
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207 5.9496 2.00000
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208 5.9649 2.00000
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209 5.9761 2.00000
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210 5.9762 2.00000
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211 6.0060 2.00000
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212 6.0345 2.00000
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213 6.0890 2.00000
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214 6.1574 2.00000
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215 6.1694 2.00000
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216 6.2321 2.00000
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217 6.2371 2.00000
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219 6.3366 2.00000
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221 6.4105 2.00000
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226 6.5009 2.00000
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227 6.5200 2.00000
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232 6.5950 2.00000
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242 7.1199 2.00000
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248 7.2723 2.00000
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250 7.3113 2.00000
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253 7.7816 2.00000
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255 7.9669 2.00000
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259 10.6254 0.00000
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260 10.6801 0.00000
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264 11.1864 0.00000
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265 11.2120 0.00000
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k-point 3 : 0.0000 0.3333 0.0000
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band No. band energies occupation
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107 2.3093 2.00000
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108 2.4436 2.00000
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109 2.4500 2.00000
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110 2.4622 2.00000
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140 3.7590 2.00000
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145 3.8874 2.00000
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146 3.8925 2.00000
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147 3.9372 2.00000
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148 3.9782 2.00000
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150 4.0640 2.00000
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152 4.3742 2.00000
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153 4.3870 2.00000
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154 4.4299 2.00000
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155 4.4462 2.00000
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156 4.4922 2.00000
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157 4.5601 2.00000
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158 4.6167 2.00000
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160 4.6516 2.00000
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161 4.7168 2.00000
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162 4.7379 2.00000
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163 4.8123 2.00000
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164 4.8774 2.00000
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165 4.9265 2.00000
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167 4.9511 2.00000
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168 4.9868 2.00000
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170 5.0585 2.00000
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171 5.0830 2.00000
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172 5.0859 2.00000
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173 5.0948 2.00000
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174 5.1208 2.00000
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175 5.1599 2.00000
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176 5.1987 2.00000
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177 5.2093 2.00000
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178 5.2426 2.00000
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179 5.2499 2.00000
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180 5.3205 2.00000
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181 5.3652 2.00000
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182 5.4095 2.00000
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183 5.4149 2.00000
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184 5.4397 2.00000
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185 5.4409 2.00000
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186 5.4439 2.00000
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187 5.4494 2.00000
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188 5.4632 2.00000
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189 5.5715 2.00000
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190 5.6216 2.00000
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191 5.6333 2.00000
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192 5.6360 2.00000
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193 5.6605 2.00000
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194 5.6839 2.00000
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195 5.7068 2.00000
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196 5.7158 2.00000
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197 5.7317 2.00000
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198 5.8000 2.00000
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199 5.8090 2.00000
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200 5.8209 2.00000
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201 5.8294 2.00000
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202 5.8338 2.00000
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203 5.8552 2.00000
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204 5.9187 2.00000
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205 5.9439 2.00000
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206 5.9448 2.00000
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207 5.9484 2.00000
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208 5.9767 2.00000
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209 6.0104 2.00000
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210 6.0118 2.00000
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211 6.0582 2.00000
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212 6.0932 2.00000
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213 6.1038 2.00000
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214 6.1039 2.00000
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215 6.1548 2.00000
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216 6.1649 2.00000
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217 6.1686 2.00000
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219 6.1816 2.00000
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220 6.2941 2.00000
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221 6.3003 2.00000
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223 6.3249 2.00000
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224 6.3295 2.00000
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225 6.3426 2.00000
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226 6.4353 2.00000
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227 6.4689 2.00000
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228 6.5494 2.00000
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229 6.5556 2.00000
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230 6.5695 2.00000
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231 6.6016 2.00000
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232 6.6109 2.00000
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233 6.6292 2.00000
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234 6.6680 2.00000
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235 6.7045 2.00000
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237 6.7505 2.00000
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238 6.8289 2.00000
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239 6.8405 2.00000
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240 6.9447 2.00000
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241 6.9597 2.00000
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242 6.9608 2.00000
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243 6.9876 2.00000
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244 6.9957 2.00000
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245 7.0038 2.00000
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246 7.0812 2.00000
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247 7.2361 2.00000
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248 7.3564 2.00000
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249 7.4881 2.00000
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250 7.5168 2.00000
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251 7.5514 2.00000
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252 7.7062 2.00000
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253 7.7165 2.00000
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254 7.8363 2.00000
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255 7.8823 2.00000
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256 7.9280 2.00000
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257 10.7752 0.00000
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258 10.8770 0.00000
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259 10.8882 0.00000
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260 10.8900 0.00000
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261 11.0781 0.00000
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262 11.1741 0.00000
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263 11.2805 0.00000
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264 11.3631 0.00000
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265 11.4161 0.00000
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266 11.5278 0.00000
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267 11.5295 0.00000
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268 11.5520 0.00000
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269 11.5644 0.00000
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270 11.6939 0.00000
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271 11.6983 0.00000
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272 11.9191 0.00000
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273 11.9428 0.00000
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274 12.0564 0.00000
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275 12.1441 0.00000
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276 12.2158 0.00000
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277 12.2277 0.00000
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278 12.2305 0.00000
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279 12.2812 0.00000
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280 12.5231 0.00000
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281 12.5587 0.00000
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282 12.5629 0.00000
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283 12.6884 0.00000
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284 12.7836 0.00000
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285 12.8238 0.00000
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286 12.8419 0.00000
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287 12.8827 0.00000
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288 12.9088 0.00000
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289 12.9407 0.00000
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290 13.0177 0.00000
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291 13.0230 0.00000
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292 13.0353 0.00000
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293 13.1909 0.00000
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294 13.1955 0.00000
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295 13.2172 0.00000
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296 13.2620 0.00000
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297 13.3041 0.00000
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298 13.3293 0.00000
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299 13.3922 0.00000
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301 13.4972 0.00000
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302 13.4976 0.00000
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303 13.5310 0.00000
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304 13.5549 0.00000
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306 13.6663 0.00000
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308 13.6915 0.00000
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309 13.7812 0.00000
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310 13.7908 0.00000
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311 13.8132 0.00000
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313 13.8837 0.00000
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320 14.3317 0.00000
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321 14.4184 0.00000
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k-point 6 : 0.0000 0.0000 0.3333
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band No. band energies occupation
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130 3.2600 2.00000
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132 3.2792 2.00000
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134 3.3766 2.00000
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145 4.1393 2.00000
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150 4.2156 2.00000
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260 10.8875 0.00000
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k-point 8 : -0.3333 0.0000 0.3333
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band No. band energies occupation
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88 1.0141 2.00000
|
|
89 1.0481 2.00000
|
|
90 1.0562 2.00000
|
|
91 1.1229 2.00000
|
|
92 1.1513 2.00000
|
|
93 1.2245 2.00000
|
|
94 1.2296 2.00000
|
|
95 1.2390 2.00000
|
|
96 1.2413 2.00000
|
|
97 1.2666 2.00000
|
|
98 1.2806 2.00000
|
|
99 1.2858 2.00000
|
|
100 1.3653 2.00000
|
|
101 1.3926 2.00000
|
|
102 1.7889 2.00000
|
|
103 1.8350 2.00000
|
|
104 1.8376 2.00000
|
|
105 1.8606 2.00000
|
|
106 1.9518 2.00000
|
|
107 1.9864 2.00000
|
|
108 2.1189 2.00000
|
|
109 2.1249 2.00000
|
|
110 2.1366 2.00000
|
|
111 2.1620 2.00000
|
|
112 2.1727 2.00000
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|
113 2.2007 2.00000
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|
114 2.2100 2.00000
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|
115 2.5234 2.00000
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|
116 2.6505 2.00000
|
|
117 2.6697 2.00000
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|
118 2.7383 2.00000
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|
119 2.8035 2.00000
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|
120 2.8156 2.00000
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|
121 2.9662 2.00000
|
|
122 2.9813 2.00000
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|
123 3.1041 2.00000
|
|
124 3.1240 2.00000
|
|
125 3.1350 2.00000
|
|
126 3.1358 2.00000
|
|
127 3.1370 2.00000
|
|
128 3.1964 2.00000
|
|
129 3.3594 2.00000
|
|
130 3.3683 2.00000
|
|
131 3.3713 2.00000
|
|
132 3.3808 2.00000
|
|
133 3.4378 2.00000
|
|
134 3.5387 2.00000
|
|
135 3.5678 2.00000
|
|
136 3.5739 2.00000
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|
137 3.6342 2.00000
|
|
138 3.7376 2.00000
|
|
139 3.9228 2.00000
|
|
140 3.9263 2.00000
|
|
141 3.9596 2.00000
|
|
142 3.9818 2.00000
|
|
143 3.9867 2.00000
|
|
144 4.0400 2.00000
|
|
145 4.1547 2.00000
|
|
146 4.1585 2.00000
|
|
147 4.1719 2.00000
|
|
148 4.2101 2.00000
|
|
149 4.2517 2.00000
|
|
150 4.3265 2.00000
|
|
151 4.3489 2.00000
|
|
152 4.3572 2.00000
|
|
153 4.3575 2.00000
|
|
154 4.3855 2.00000
|
|
155 4.4120 2.00000
|
|
156 4.4474 2.00000
|
|
157 4.4948 2.00000
|
|
158 4.5062 2.00000
|
|
159 4.5166 2.00000
|
|
160 4.5282 2.00000
|
|
161 4.5319 2.00000
|
|
162 4.5697 2.00000
|
|
163 4.5830 2.00000
|
|
164 4.6979 2.00000
|
|
165 4.7116 2.00000
|
|
166 4.7464 2.00000
|
|
167 4.7879 2.00000
|
|
168 4.8054 2.00000
|
|
169 4.8858 2.00000
|
|
170 4.9049 2.00000
|
|
171 4.9314 2.00000
|
|
172 4.9536 2.00000
|
|
173 5.0396 2.00000
|
|
174 5.1170 2.00000
|
|
175 5.1339 2.00000
|
|
176 5.1377 2.00000
|
|
177 5.1608 2.00000
|
|
178 5.1877 2.00000
|
|
179 5.1971 2.00000
|
|
180 5.2048 2.00000
|
|
181 5.2571 2.00000
|
|
182 5.2977 2.00000
|
|
183 5.3024 2.00000
|
|
184 5.3040 2.00000
|
|
185 5.3099 2.00000
|
|
186 5.3183 2.00000
|
|
187 5.3657 2.00000
|
|
188 5.4269 2.00000
|
|
189 5.4278 2.00000
|
|
190 5.4936 2.00000
|
|
191 5.5277 2.00000
|
|
192 5.6018 2.00000
|
|
193 5.6089 2.00000
|
|
194 5.6219 2.00000
|
|
195 5.7262 2.00000
|
|
196 5.7968 2.00000
|
|
197 5.8139 2.00000
|
|
198 5.8624 2.00000
|
|
199 5.9130 2.00000
|
|
200 5.9179 2.00000
|
|
201 5.9374 2.00000
|
|
202 5.9886 2.00000
|
|
203 6.0392 2.00000
|
|
204 6.0737 2.00000
|
|
205 6.0869 2.00000
|
|
206 6.0883 2.00000
|
|
207 6.0898 2.00000
|
|
208 6.1167 2.00000
|
|
209 6.1256 2.00000
|
|
210 6.1292 2.00000
|
|
211 6.1339 2.00000
|
|
212 6.1387 2.00000
|
|
213 6.1847 2.00000
|
|
214 6.2084 2.00000
|
|
215 6.2613 2.00000
|
|
216 6.3453 2.00000
|
|
217 6.3556 2.00000
|
|
218 6.3587 2.00000
|
|
219 6.3822 2.00000
|
|
220 6.4142 2.00000
|
|
221 6.4361 2.00000
|
|
222 6.4446 2.00000
|
|
223 6.4717 2.00000
|
|
224 6.4904 2.00000
|
|
225 6.4988 2.00000
|
|
226 6.5563 2.00000
|
|
227 6.5598 2.00000
|
|
228 6.5631 2.00000
|
|
229 6.5695 2.00000
|
|
230 6.5802 2.00000
|
|
231 6.5803 2.00000
|
|
232 6.6337 2.00000
|
|
233 6.6435 2.00000
|
|
234 6.6653 2.00000
|
|
235 6.7181 2.00000
|
|
236 6.7689 2.00000
|
|
237 6.7822 2.00000
|
|
238 6.7863 2.00000
|
|
239 6.8035 2.00000
|
|
240 6.8083 2.00000
|
|
241 6.9259 2.00000
|
|
242 6.9331 2.00000
|
|
243 6.9995 2.00000
|
|
244 7.0439 2.00000
|
|
245 7.0912 2.00000
|
|
246 7.1256 2.00000
|
|
247 7.1798 2.00000
|
|
248 7.3227 2.00000
|
|
249 7.3825 2.00000
|
|
250 7.3986 2.00000
|
|
251 7.4090 2.00000
|
|
252 7.4429 2.00000
|
|
253 7.5146 2.00000
|
|
254 7.6672 2.00000
|
|
255 7.6892 2.00000
|
|
256 7.8164 2.00000
|
|
257 10.9256 0.00000
|
|
258 11.0615 0.00000
|
|
259 11.1447 0.00000
|
|
260 11.1693 0.00000
|
|
261 11.2571 0.00000
|
|
262 11.2952 0.00000
|
|
263 11.3249 0.00000
|
|
264 11.5351 0.00000
|
|
265 11.5371 0.00000
|
|
266 11.6197 0.00000
|
|
267 11.6277 0.00000
|
|
268 11.6564 0.00000
|
|
269 11.6674 0.00000
|
|
270 11.6720 0.00000
|
|
271 11.7059 0.00000
|
|
272 11.7850 0.00000
|
|
273 11.7874 0.00000
|
|
274 11.9271 0.00000
|
|
275 11.9274 0.00000
|
|
276 11.9690 0.00000
|
|
277 12.0374 0.00000
|
|
278 12.1256 0.00000
|
|
279 12.2459 0.00000
|
|
280 12.4097 0.00000
|
|
281 12.4568 0.00000
|
|
282 12.6631 0.00000
|
|
283 12.6765 0.00000
|
|
284 12.8318 0.00000
|
|
285 12.8863 0.00000
|
|
286 12.9331 0.00000
|
|
287 13.0159 0.00000
|
|
288 13.0300 0.00000
|
|
289 13.0512 0.00000
|
|
290 13.0598 0.00000
|
|
291 13.1056 0.00000
|
|
292 13.1101 0.00000
|
|
293 13.1828 0.00000
|
|
294 13.2274 0.00000
|
|
295 13.2482 0.00000
|
|
296 13.2838 0.00000
|
|
297 13.3037 0.00000
|
|
298 13.3111 0.00000
|
|
299 13.3312 0.00000
|
|
300 13.4493 0.00000
|
|
301 13.5750 0.00000
|
|
302 13.6212 0.00000
|
|
303 13.6501 0.00000
|
|
304 13.6588 0.00000
|
|
305 13.6860 0.00000
|
|
306 13.6895 0.00000
|
|
307 13.8235 0.00000
|
|
308 13.8350 0.00000
|
|
309 13.8436 0.00000
|
|
310 13.8646 0.00000
|
|
311 13.8930 0.00000
|
|
312 13.8999 0.00000
|
|
313 13.9053 0.00000
|
|
314 14.0511 0.00000
|
|
315 14.0670 0.00000
|
|
316 14.0969 0.00000
|
|
317 14.1292 0.00000
|
|
318 14.1557 0.00000
|
|
319 14.1878 0.00000
|
|
320 14.3252 0.00000
|
|
321 14.5453 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.219 0.000 0.001 -0.001 0.000 0.001 -0.001
|
|
25.219 35.186 0.000 0.001 -0.001 0.000 0.001 -0.001
|
|
0.000 0.000 4.122 0.000 0.000 7.679 0.000 0.000
|
|
0.001 0.001 0.000 4.122 0.000 0.000 7.679 0.000
|
|
-0.001 -0.001 0.000 0.000 4.122 0.000 0.000 7.679
|
|
0.000 0.000 7.679 0.000 0.000 14.317 0.000 0.000
|
|
0.001 0.001 0.000 7.679 0.000 0.000 14.316 0.000
|
|
-0.001 -0.001 0.000 0.000 7.679 0.000 0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.937 -3.578 -0.004 -0.044 -0.095 0.001 0.017 0.033
|
|
-3.578 1.754 0.002 0.024 0.047 -0.001 -0.009 -0.016
|
|
-0.004 0.002 3.943 0.002 0.096 -1.068 -0.001 -0.030
|
|
-0.044 0.024 0.002 3.911 0.068 -0.001 -1.055 -0.022
|
|
-0.095 0.047 0.096 0.068 3.943 -0.030 -0.022 -1.068
|
|
0.001 -0.001 -1.068 -0.001 -0.030 0.304 0.000 0.009
|
|
0.017 -0.009 -0.001 -1.055 -0.022 0.000 0.300 0.007
|
|
0.033 -0.016 -0.030 -0.022 -1.068 0.009 0.007 0.304
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.1245: real time 1.1256
|
|
FORLOC: cpu time 0.0149: real time 0.0149
|
|
FORNL : cpu time 6.1633: real time 6.1637
|
|
STRESS: cpu time 14.8793: real time 14.8973
|
|
FORCOR: cpu time 0.0436: real time 0.0436
|
|
FORHAR: cpu time 0.0127: real time 0.0127
|
|
MIXING: cpu time 0.0733: real time 0.0734
|
|
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 -6078.16367 -6077.58121 -6003.67631 -15.18937 -0.00035 -0.00010
|
|
Hartree 671.78534 672.00067 714.99111 -5.31499 -0.00003 -0.00001
|
|
E(xc) -1819.59664 -1819.59174 -1817.94469 0.05146 0.00000 0.00000
|
|
Local -1291.87344 -1293.12546 -1401.34912 20.41416 0.00035 0.00010
|
|
n-local 2163.54588 2163.51056 2149.63940 -0.89116 -0.00005 -0.00002
|
|
augment -367.30881 -367.32022 -366.65554 0.08134 0.00000 0.00000
|
|
Kinetic 6013.25736 6013.00949 6015.48553 -1.63237 0.00006 -0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 1.83573 1.09180 0.68010 -2.48093 -0.00001 -0.00003
|
|
in kB 2.20171 1.30946 0.81569 -2.97553 -0.00002 -0.00004
|
|
external pressure = 1.44 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
|
|
-----------------------------------------------------------------------------------------------
|
|
-.128E+01 -.578E-01 -.118E+01 0.104E+01 0.435E-01 0.934E+00 0.687E+00 0.284E-01 0.256E+00 0.200E-07 -.401E-08 -.767E-06
|
|
0.128E+01 0.583E-01 -.118E+01 -.104E+01 -.440E-01 0.933E+00 -.687E+00 -.285E-01 0.256E+00 -.120E-07 0.224E-09 -.158E-05
|
|
0.233E+01 -.752E-01 -.883E+00 -.183E+01 0.586E-01 0.960E+00 -.937E+00 0.365E-01 -.624E-01 -.399E-06 0.153E-07 0.142E-05
|
|
-.233E+01 0.757E-01 -.883E+00 0.183E+01 -.590E-01 0.959E+00 0.937E+00 -.365E-01 -.624E-01 0.388E-06 -.115E-07 0.105E-05
|
|
-.128E+01 -.587E-01 -.118E+01 0.104E+01 0.444E-01 0.933E+00 0.687E+00 0.286E-01 0.256E+00 0.197E-07 0.309E-07 -.792E-06
|
|
0.128E+01 0.586E-01 -.118E+01 -.104E+01 -.443E-01 0.933E+00 -.687E+00 -.286E-01 0.256E+00 -.260E-07 -.465E-07 -.157E-05
|
|
0.233E+01 -.752E-01 -.883E+00 -.183E+01 0.586E-01 0.959E+00 -.937E+00 0.364E-01 -.624E-01 -.398E-06 0.187E-07 0.141E-05
|
|
-.233E+01 0.749E-01 -.883E+00 0.183E+01 -.584E-01 0.960E+00 0.937E+00 -.363E-01 -.623E-01 0.390E-06 -.485E-07 0.104E-05
|
|
-.128E+01 -.588E-01 -.118E+01 0.104E+01 0.445E-01 0.934E+00 0.687E+00 0.286E-01 0.256E+00 0.288E-07 0.112E-07 -.775E-06
|
|
0.128E+01 0.584E-01 -.118E+01 -.104E+01 -.441E-01 0.933E+00 -.687E+00 -.285E-01 0.256E+00 -.275E-07 -.213E-07 -.158E-05
|
|
0.233E+01 -.754E-01 -.883E+00 -.183E+01 0.588E-01 0.959E+00 -.937E+00 0.364E-01 -.623E-01 -.409E-06 0.171E-07 0.142E-05
|
|
-.233E+01 0.752E-01 -.883E+00 0.183E+01 -.586E-01 0.959E+00 0.937E+00 -.364E-01 -.623E-01 0.384E-06 0.373E-08 0.105E-05
|
|
-.128E+01 -.587E-01 -.118E+01 0.104E+01 0.444E-01 0.934E+00 0.687E+00 0.286E-01 0.256E+00 0.153E-07 0.380E-07 -.782E-06
|
|
0.128E+01 0.585E-01 -.118E+01 -.104E+01 -.442E-01 0.933E+00 -.687E+00 -.286E-01 0.256E+00 -.978E-08 -.205E-07 -.158E-05
|
|
0.233E+01 -.753E-01 -.883E+00 -.183E+01 0.587E-01 0.959E+00 -.937E+00 0.364E-01 -.624E-01 -.378E-06 0.186E-07 0.141E-05
|
|
-.233E+01 0.752E-01 -.883E+00 0.183E+01 -.586E-01 0.959E+00 0.937E+00 -.364E-01 -.623E-01 0.390E-06 -.210E-07 0.105E-05
|
|
-.128E+01 -.577E-01 -.118E+01 0.104E+01 0.434E-01 0.933E+00 0.687E+00 0.284E-01 0.256E+00 0.157E-07 -.372E-09 -.775E-06
|
|
0.128E+01 0.584E-01 -.118E+01 -.104E+01 -.441E-01 0.933E+00 -.687E+00 -.285E-01 0.256E+00 -.231E-07 -.378E-09 -.155E-05
|
|
0.233E+01 -.752E-01 -.883E+00 -.183E+01 0.586E-01 0.960E+00 -.937E+00 0.364E-01 -.624E-01 -.386E-06 0.697E-08 0.143E-05
|
|
-.233E+01 0.757E-01 -.883E+00 0.183E+01 -.590E-01 0.959E+00 0.937E+00 -.364E-01 -.624E-01 0.371E-06 -.210E-07 0.104E-05
|
|
-.128E+01 -.587E-01 -.118E+01 0.104E+01 0.444E-01 0.933E+00 0.687E+00 0.285E-01 0.256E+00 0.219E-07 0.408E-07 -.783E-06
|
|
0.128E+01 0.586E-01 -.118E+01 -.104E+01 -.443E-01 0.933E+00 -.687E+00 -.286E-01 0.256E+00 -.150E-07 -.364E-07 -.157E-05
|
|
0.233E+01 -.753E-01 -.883E+00 -.183E+01 0.587E-01 0.959E+00 -.937E+00 0.364E-01 -.623E-01 -.380E-06 0.412E-07 0.140E-05
|
|
-.233E+01 0.749E-01 -.883E+00 0.183E+01 -.584E-01 0.960E+00 0.937E+00 -.363E-01 -.623E-01 0.372E-06 -.431E-07 0.104E-05
|
|
-.128E+01 -.586E-01 -.118E+01 0.104E+01 0.443E-01 0.933E+00 0.687E+00 0.285E-01 0.256E+00 0.114E-07 0.146E-07 -.775E-06
|
|
0.128E+01 0.585E-01 -.118E+01 -.104E+01 -.443E-01 0.933E+00 -.687E+00 -.285E-01 0.256E+00 -.596E-08 -.119E-07 -.157E-05
|
|
0.233E+01 -.754E-01 -.883E+00 -.183E+01 0.588E-01 0.959E+00 -.937E+00 0.364E-01 -.624E-01 -.366E-06 0.306E-07 0.141E-05
|
|
-.233E+01 0.751E-01 -.883E+00 0.183E+01 -.585E-01 0.959E+00 0.937E+00 -.364E-01 -.623E-01 0.385E-06 -.263E-08 0.105E-05
|
|
-.128E+01 -.586E-01 -.118E+01 0.104E+01 0.444E-01 0.934E+00 0.687E+00 0.286E-01 0.256E+00 0.240E-07 0.363E-07 -.772E-06
|
|
0.128E+01 0.585E-01 -.118E+01 -.104E+01 -.441E-01 0.933E+00 -.687E+00 -.286E-01 0.256E+00 -.229E-07 -.293E-07 -.156E-05
|
|
0.233E+01 -.753E-01 -.883E+00 -.183E+01 0.587E-01 0.959E+00 -.937E+00 0.364E-01 -.624E-01 -.398E-06 0.198E-07 0.141E-05
|
|
-.233E+01 0.751E-01 -.883E+00 0.183E+01 -.585E-01 0.959E+00 0.937E+00 -.364E-01 -.624E-01 0.370E-06 -.312E-07 0.104E-05
|
|
-.128E+01 -.577E-01 -.118E+01 0.104E+01 0.434E-01 0.933E+00 0.687E+00 0.284E-01 0.256E+00 0.305E-07 -.771E-08 -.775E-06
|
|
0.128E+01 0.585E-01 -.118E+01 -.104E+01 -.442E-01 0.933E+00 -.687E+00 -.286E-01 0.256E+00 -.157E-07 -.520E-08 -.157E-05
|
|
0.233E+01 -.752E-01 -.883E+00 -.183E+01 0.586E-01 0.960E+00 -.937E+00 0.364E-01 -.624E-01 -.387E-06 0.134E-07 0.142E-05
|
|
-.233E+01 0.757E-01 -.883E+00 0.183E+01 -.590E-01 0.959E+00 0.937E+00 -.364E-01 -.624E-01 0.389E-06 -.114E-07 0.105E-05
|
|
-.128E+01 -.587E-01 -.118E+01 0.104E+01 0.444E-01 0.933E+00 0.687E+00 0.285E-01 0.256E+00 0.149E-07 0.320E-07 -.795E-06
|
|
0.128E+01 0.586E-01 -.118E+01 -.104E+01 -.443E-01 0.933E+00 -.687E+00 -.286E-01 0.256E+00 -.171E-07 -.488E-07 -.156E-05
|
|
0.233E+01 -.753E-01 -.883E+00 -.183E+01 0.587E-01 0.959E+00 -.937E+00 0.364E-01 -.623E-01 -.397E-06 0.116E-07 0.141E-05
|
|
-.233E+01 0.749E-01 -.883E+00 0.183E+01 -.584E-01 0.960E+00 0.937E+00 -.363E-01 -.623E-01 0.389E-06 -.523E-07 0.104E-05
|
|
-.128E+01 -.586E-01 -.118E+01 0.104E+01 0.443E-01 0.933E+00 0.687E+00 0.285E-01 0.256E+00 0.187E-07 0.208E-07 -.781E-06
|
|
0.128E+01 0.586E-01 -.118E+01 -.104E+01 -.443E-01 0.933E+00 -.687E+00 -.285E-01 0.256E+00 -.206E-07 -.197E-07 -.157E-05
|
|
0.233E+01 -.754E-01 -.883E+00 -.183E+01 0.588E-01 0.959E+00 -.937E+00 0.364E-01 -.624E-01 -.416E-06 0.200E-07 0.141E-05
|
|
-.233E+01 0.751E-01 -.883E+00 0.183E+01 -.585E-01 0.959E+00 0.937E+00 -.364E-01 -.624E-01 0.373E-06 0.559E-08 0.105E-05
|
|
-.128E+01 -.587E-01 -.118E+01 0.104E+01 0.444E-01 0.934E+00 0.687E+00 0.286E-01 0.256E+00 0.208E-07 0.313E-07 -.790E-06
|
|
0.128E+01 0.584E-01 -.118E+01 -.104E+01 -.441E-01 0.933E+00 -.687E+00 -.286E-01 0.256E+00 -.936E-08 -.195E-07 -.157E-05
|
|
0.233E+01 -.753E-01 -.883E+00 -.183E+01 0.587E-01 0.959E+00 -.937E+00 0.364E-01 -.624E-01 -.386E-06 0.314E-07 0.141E-05
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|
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|
|
-.128E+01 -.575E-01 -.118E+01 0.104E+01 0.433E-01 0.933E+00 0.687E+00 0.284E-01 0.256E+00 0.965E-08 -.927E-08 -.777E-06
|
|
0.128E+01 0.586E-01 -.118E+01 -.104E+01 -.443E-01 0.934E+00 -.687E+00 -.286E-01 0.256E+00 -.185E-07 -.900E-08 -.156E-05
|
|
0.233E+01 -.752E-01 -.883E+00 -.183E+01 0.586E-01 0.960E+00 -.937E+00 0.364E-01 -.624E-01 -.397E-06 0.957E-08 0.143E-05
|
|
-.233E+01 0.757E-01 -.883E+00 0.183E+01 -.590E-01 0.959E+00 0.937E+00 -.364E-01 -.624E-01 0.380E-06 -.202E-07 0.104E-05
|
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-.128E+01 -.587E-01 -.118E+01 0.104E+01 0.444E-01 0.933E+00 0.687E+00 0.285E-01 0.256E+00 0.209E-07 0.306E-07 -.788E-06
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0.128E+01 0.586E-01 -.118E+01 -.104E+01 -.443E-01 0.934E+00 -.687E+00 -.286E-01 0.256E+00 -.112E-07 -.419E-07 -.157E-05
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0.233E+01 -.753E-01 -.883E+00 -.183E+01 0.587E-01 0.959E+00 -.937E+00 0.364E-01 -.623E-01 -.391E-06 0.317E-07 0.140E-05
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-.233E+01 0.748E-01 -.883E+00 0.183E+01 -.583E-01 0.960E+00 0.937E+00 -.363E-01 -.623E-01 0.381E-06 -.497E-07 0.105E-05
|
|
-.128E+01 -.585E-01 -.118E+01 0.104E+01 0.442E-01 0.933E+00 0.687E+00 0.285E-01 0.256E+00 0.179E-07 0.174E-07 -.775E-06
|
|
0.128E+01 0.587E-01 -.118E+01 -.104E+01 -.444E-01 0.934E+00 -.687E+00 -.286E-01 0.256E+00 -.145E-07 -.723E-08 -.157E-05
|
|
0.233E+01 -.754E-01 -.883E+00 -.183E+01 0.588E-01 0.959E+00 -.937E+00 0.364E-01 -.623E-01 -.375E-06 0.289E-07 0.141E-05
|
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-.233E+01 0.751E-01 -.883E+00 0.183E+01 -.585E-01 0.959E+00 0.937E+00 -.364E-01 -.624E-01 0.388E-06 -.189E-08 0.105E-05
|
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-.128E+01 -.587E-01 -.118E+01 0.104E+01 0.444E-01 0.933E+00 0.687E+00 0.286E-01 0.256E+00 0.166E-07 0.452E-07 -.779E-06
|
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0.128E+01 0.584E-01 -.118E+01 -.104E+01 -.441E-01 0.933E+00 -.687E+00 -.286E-01 0.256E+00 -.250E-07 -.189E-07 -.157E-05
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0.233E+01 -.754E-01 -.883E+00 -.183E+01 0.588E-01 0.960E+00 -.937E+00 0.364E-01 -.623E-01 -.402E-06 0.277E-07 0.141E-05
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-.233E+01 0.751E-01 -.883E+00 0.183E+01 -.585E-01 0.959E+00 0.937E+00 -.364E-01 -.624E-01 0.377E-06 -.236E-07 0.104E-05
|
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0.117E+01 -.463E-01 0.105E+01 -.133E+01 0.602E-01 -.100E+01 -.362E+00 0.604E-02 -.613E-01 -.176E-05 0.676E-07 0.663E-08
|
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-.117E+01 0.473E-01 0.105E+01 0.133E+01 -.613E-01 -.100E+01 0.362E+00 -.609E-02 -.613E-01 0.179E-05 -.754E-07 0.433E-07
|
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0.110E+01 0.316E-01 0.583E+00 -.134E+01 -.420E-01 -.890E+00 -.184E+00 -.366E-02 0.299E+00 -.159E-05 -.552E-07 0.251E-06
|
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-.110E+01 -.312E-01 0.583E+00 0.134E+01 0.416E-01 -.890E+00 0.184E+00 0.372E-02 0.299E+00 0.159E-05 0.287E-07 -.305E-06
|
|
0.117E+01 -.474E-01 0.105E+01 -.133E+01 0.614E-01 -.100E+01 -.362E+00 0.612E-02 -.613E-01 -.176E-05 0.847E-07 0.304E-09
|
|
-.117E+01 0.473E-01 0.105E+01 0.133E+01 -.612E-01 -.100E+01 0.362E+00 -.610E-02 -.613E-01 0.178E-05 -.720E-07 0.501E-07
|
|
0.110E+01 0.310E-01 0.583E+00 -.134E+01 -.414E-01 -.891E+00 -.184E+00 -.371E-02 0.299E+00 -.159E-05 -.497E-07 0.250E-06
|
|
-.110E+01 -.315E-01 0.583E+00 0.134E+01 0.419E-01 -.890E+00 0.184E+00 0.370E-02 0.299E+00 0.158E-05 0.332E-07 -.302E-06
|
|
0.117E+01 -.472E-01 0.105E+01 -.133E+01 0.611E-01 -.100E+01 -.362E+00 0.613E-02 -.613E-01 -.176E-05 0.825E-07 0.355E-08
|
|
-.117E+01 0.474E-01 0.105E+01 0.133E+01 -.613E-01 -.100E+01 0.362E+00 -.609E-02 -.613E-01 0.179E-05 -.856E-07 0.469E-07
|
|
0.110E+01 0.313E-01 0.583E+00 -.134E+01 -.417E-01 -.890E+00 -.184E+00 -.372E-02 0.299E+00 -.158E-05 -.495E-07 0.250E-06
|
|
-.110E+01 -.315E-01 0.583E+00 0.134E+01 0.419E-01 -.890E+00 0.184E+00 0.371E-02 0.299E+00 0.159E-05 0.338E-07 -.302E-06
|
|
0.117E+01 -.475E-01 0.105E+01 -.133E+01 0.614E-01 -.100E+01 -.362E+00 0.613E-02 -.613E-01 -.175E-05 0.910E-07 0.297E-08
|
|
-.117E+01 0.472E-01 0.105E+01 0.133E+01 -.611E-01 -.100E+01 0.362E+00 -.611E-02 -.613E-01 0.179E-05 -.650E-07 0.492E-07
|
|
0.110E+01 0.311E-01 0.583E+00 -.134E+01 -.415E-01 -.890E+00 -.184E+00 -.373E-02 0.299E+00 -.159E-05 -.485E-07 0.248E-06
|
|
-.110E+01 -.315E-01 0.583E+00 0.134E+01 0.420E-01 -.891E+00 0.184E+00 0.370E-02 0.299E+00 0.158E-05 0.411E-07 -.302E-06
|
|
0.117E+01 -.464E-01 0.105E+01 -.133E+01 0.603E-01 -.100E+01 -.362E+00 0.602E-02 -.613E-01 -.176E-05 0.751E-07 0.207E-08
|
|
-.117E+01 0.472E-01 0.105E+01 0.133E+01 -.611E-01 -.100E+01 0.362E+00 -.611E-02 -.613E-01 0.179E-05 -.687E-07 0.446E-07
|
|
0.110E+01 0.316E-01 0.583E+00 -.134E+01 -.420E-01 -.890E+00 -.184E+00 -.367E-02 0.299E+00 -.159E-05 -.558E-07 0.256E-06
|
|
-.110E+01 -.312E-01 0.583E+00 0.134E+01 0.416E-01 -.890E+00 0.184E+00 0.371E-02 0.299E+00 0.158E-05 0.228E-07 -.307E-06
|
|
0.117E+01 -.474E-01 0.105E+01 -.133E+01 0.614E-01 -.100E+01 -.362E+00 0.612E-02 -.613E-01 -.176E-05 0.876E-07 -.357E-08
|
|
-.117E+01 0.473E-01 0.105E+01 0.133E+01 -.612E-01 -.100E+01 0.362E+00 -.609E-02 -.613E-01 0.179E-05 -.692E-07 0.547E-07
|
|
0.110E+01 0.311E-01 0.583E+00 -.134E+01 -.415E-01 -.891E+00 -.184E+00 -.370E-02 0.299E+00 -.158E-05 -.448E-07 0.246E-06
|
|
-.110E+01 -.314E-01 0.583E+00 0.134E+01 0.418E-01 -.890E+00 0.184E+00 0.371E-02 0.299E+00 0.159E-05 0.350E-07 -.297E-06
|
|
0.117E+01 -.474E-01 0.105E+01 -.133E+01 0.613E-01 -.100E+01 -.362E+00 0.611E-02 -.613E-01 -.176E-05 0.822E-07 0.493E-08
|
|
-.117E+01 0.473E-01 0.105E+01 0.133E+01 -.612E-01 -.100E+01 0.362E+00 -.611E-02 -.613E-01 0.179E-05 -.786E-07 0.466E-07
|
|
0.110E+01 0.313E-01 0.583E+00 -.134E+01 -.417E-01 -.890E+00 -.184E+00 -.372E-02 0.299E+00 -.158E-05 -.489E-07 0.251E-06
|
|
-.110E+01 -.314E-01 0.583E+00 0.134E+01 0.419E-01 -.890E+00 0.184E+00 0.371E-02 0.299E+00 0.158E-05 0.343E-07 -.301E-06
|
|
0.117E+01 -.475E-01 0.105E+01 -.133E+01 0.614E-01 -.100E+01 -.362E+00 0.613E-02 -.613E-01 -.177E-05 0.853E-07 -.874E-09
|
|
-.117E+01 0.471E-01 0.105E+01 0.133E+01 -.611E-01 -.100E+01 0.362E+00 -.611E-02 -.613E-01 0.179E-05 -.739E-07 0.552E-07
|
|
0.110E+01 0.312E-01 0.583E+00 -.134E+01 -.416E-01 -.890E+00 -.184E+00 -.372E-02 0.299E+00 -.158E-05 -.435E-07 0.246E-06
|
|
-.110E+01 -.314E-01 0.583E+00 0.134E+01 0.418E-01 -.890E+00 0.184E+00 0.371E-02 0.299E+00 0.159E-05 0.364E-07 -.301E-06
|
|
0.117E+01 -.464E-01 0.105E+01 -.133E+01 0.603E-01 -.100E+01 -.362E+00 0.602E-02 -.613E-01 -.176E-05 0.730E-07 0.448E-08
|
|
-.117E+01 0.472E-01 0.105E+01 0.133E+01 -.611E-01 -.100E+01 0.362E+00 -.611E-02 -.613E-01 0.178E-05 -.776E-07 0.426E-07
|
|
0.110E+01 0.316E-01 0.583E+00 -.134E+01 -.420E-01 -.890E+00 -.184E+00 -.366E-02 0.299E+00 -.158E-05 -.578E-07 0.249E-06
|
|
-.110E+01 -.312E-01 0.583E+00 0.134E+01 0.416E-01 -.890E+00 0.184E+00 0.372E-02 0.299E+00 0.159E-05 0.278E-07 -.299E-06
|
|
0.117E+01 -.474E-01 0.105E+01 -.133E+01 0.613E-01 -.100E+01 -.362E+00 0.612E-02 -.613E-01 -.176E-05 0.884E-07 -.425E-08
|
|
-.117E+01 0.473E-01 0.105E+01 0.133E+01 -.612E-01 -.100E+01 0.362E+00 -.610E-02 -.613E-01 0.178E-05 -.730E-07 0.495E-07
|
|
0.110E+01 0.311E-01 0.583E+00 -.134E+01 -.415E-01 -.891E+00 -.184E+00 -.370E-02 0.299E+00 -.159E-05 -.538E-07 0.248E-06
|
|
-.110E+01 -.314E-01 0.583E+00 0.134E+01 0.418E-01 -.890E+00 0.184E+00 0.371E-02 0.299E+00 0.158E-05 0.310E-07 -.299E-06
|
|
0.117E+01 -.474E-01 0.105E+01 -.133E+01 0.613E-01 -.100E+01 -.362E+00 0.611E-02 -.613E-01 -.176E-05 0.826E-07 0.361E-09
|
|
-.117E+01 0.473E-01 0.105E+01 0.133E+01 -.612E-01 -.100E+01 0.362E+00 -.611E-02 -.613E-01 0.179E-05 -.872E-07 0.475E-07
|
|
0.110E+01 0.312E-01 0.583E+00 -.134E+01 -.417E-01 -.890E+00 -.184E+00 -.372E-02 0.299E+00 -.159E-05 -.475E-07 0.250E-06
|
|
-.110E+01 -.314E-01 0.583E+00 0.134E+01 0.419E-01 -.890E+00 0.184E+00 0.371E-02 0.299E+00 0.159E-05 0.361E-07 -.295E-06
|
|
0.117E+01 -.475E-01 0.105E+01 -.133E+01 0.614E-01 -.100E+01 -.362E+00 0.613E-02 -.613E-01 -.175E-05 0.933E-07 0.321E-10
|
|
-.117E+01 0.472E-01 0.105E+01 0.133E+01 -.611E-01 -.100E+01 0.362E+00 -.611E-02 -.613E-01 0.179E-05 -.682E-07 0.505E-07
|
|
0.110E+01 0.312E-01 0.583E+00 -.134E+01 -.416E-01 -.890E+00 -.184E+00 -.372E-02 0.299E+00 -.159E-05 -.426E-07 0.245E-06
|
|
-.110E+01 -.314E-01 0.583E+00 0.134E+01 0.418E-01 -.890E+00 0.184E+00 0.371E-02 0.299E+00 0.158E-05 0.428E-07 -.296E-06
|
|
0.117E+01 -.465E-01 0.105E+01 -.133E+01 0.605E-01 -.100E+01 -.362E+00 0.601E-02 -.613E-01 -.176E-05 0.736E-07 0.835E-08
|
|
-.117E+01 0.470E-01 0.105E+01 0.133E+01 -.610E-01 -.100E+01 0.362E+00 -.612E-02 -.613E-01 0.179E-05 -.715E-07 0.441E-07
|
|
0.110E+01 0.316E-01 0.583E+00 -.134E+01 -.420E-01 -.890E+00 -.184E+00 -.366E-02 0.299E+00 -.159E-05 -.544E-07 0.255E-06
|
|
-.110E+01 -.312E-01 0.583E+00 0.134E+01 0.416E-01 -.890E+00 0.184E+00 0.372E-02 0.299E+00 0.158E-05 0.222E-07 -.305E-06
|
|
0.117E+01 -.474E-01 0.105E+01 -.133E+01 0.613E-01 -.100E+01 -.362E+00 0.612E-02 -.613E-01 -.176E-05 0.870E-07 -.706E-09
|
|
-.117E+01 0.473E-01 0.105E+01 0.133E+01 -.612E-01 -.100E+01 0.362E+00 -.610E-02 -.613E-01 0.179E-05 -.741E-07 0.554E-07
|
|
0.110E+01 0.312E-01 0.583E+00 -.134E+01 -.416E-01 -.891E+00 -.184E+00 -.369E-02 0.299E+00 -.158E-05 -.459E-07 0.244E-06
|
|
-.110E+01 -.313E-01 0.583E+00 0.134E+01 0.417E-01 -.890E+00 0.184E+00 0.372E-02 0.299E+00 0.159E-05 0.302E-07 -.300E-06
|
|
0.117E+01 -.475E-01 0.105E+01 -.133E+01 0.615E-01 -.100E+01 -.362E+00 0.609E-02 -.613E-01 -.176E-05 0.809E-07 0.946E-08
|
|
-.117E+01 0.471E-01 0.105E+01 0.133E+01 -.610E-01 -.100E+01 0.362E+00 -.612E-02 -.613E-01 0.179E-05 -.746E-07 0.467E-07
|
|
0.110E+01 0.312E-01 0.583E+00 -.134E+01 -.416E-01 -.890E+00 -.184E+00 -.372E-02 0.299E+00 -.159E-05 -.477E-07 0.250E-06
|
|
-.110E+01 -.315E-01 0.583E+00 0.134E+01 0.419E-01 -.890E+00 0.184E+00 0.371E-02 0.299E+00 0.159E-05 0.306E-07 -.300E-06
|
|
0.117E+01 -.475E-01 0.105E+01 -.133E+01 0.614E-01 -.100E+01 -.362E+00 0.613E-02 -.613E-01 -.176E-05 0.909E-07 -.472E-09
|
|
-.117E+01 0.472E-01 0.105E+01 0.133E+01 -.611E-01 -.100E+01 0.362E+00 -.611E-02 -.613E-01 0.178E-05 -.659E-07 0.512E-07
|
|
0.110E+01 0.313E-01 0.583E+00 -.134E+01 -.418E-01 -.890E+00 -.184E+00 -.371E-02 0.299E+00 -.158E-05 -.367E-07 0.248E-06
|
|
-.110E+01 -.313E-01 0.583E+00 0.134E+01 0.417E-01 -.890E+00 0.184E+00 0.372E-02 0.299E+00 0.158E-05 0.389E-07 -.301E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
0.806E-04 0.764E-04 -.138E+02 -.755E-14 0.245E-12 -.210E-12 -.815E-04 -.769E-04 0.138E+02 0.328E-06 -.125E-06 0.170E-05
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.53664 0.89144 2.52649 0.452149 0.014132 0.010626
|
|
1.55141 4.45721 7.58139 -0.452150 -0.014240 0.010603
|
|
0.00711 0.00000 10.10826 -0.435037 0.019834 0.014033
|
|
12.34509 0.00000 5.05336 0.435032 -0.019825 0.014001
|
|
12.34481 3.56576 2.52649 0.452227 0.014269 0.010629
|
|
0.00739 1.78289 7.58139 -0.452227 -0.014247 0.010621
|
|
1.55113 2.67433 10.10826 -0.434953 0.019823 0.014019
|
|
1.53692 2.67433 5.05336 0.434955 -0.019788 0.014027
|
|
1.53664 6.24009 2.52649 0.452155 0.014263 0.010635
|
|
1.55141 9.80586 7.58139 -0.452150 -0.014240 0.010605
|
|
0.00711 5.34865 10.10826 -0.435036 0.019837 0.014020
|
|
12.34509 5.34865 5.05336 0.435037 -0.019837 0.014020
|
|
12.34481 8.91441 2.52649 0.452227 0.014268 0.010619
|
|
0.00739 7.13154 7.58139 -0.452227 -0.014251 0.010621
|
|
1.55113 8.02298 10.10826 -0.434953 0.019823 0.014031
|
|
1.53692 8.02298 5.05336 0.434956 -0.019837 0.014010
|
|
4.62469 0.89144 2.52649 0.452122 0.014118 0.010609
|
|
4.63946 4.45721 7.58139 -0.452128 -0.014250 0.010618
|
|
3.09515 0.00000 10.10826 -0.434930 0.019829 0.014035
|
|
3.08095 0.00000 5.05336 0.434925 -0.019819 0.013992
|
|
3.08066 3.56576 2.52649 0.452120 0.014264 0.010627
|
|
3.09544 1.78289 7.58139 -0.452121 -0.014243 0.010617
|
|
4.63918 2.67433 10.10826 -0.434937 0.019831 0.014009
|
|
4.62497 2.67433 5.05336 0.434937 -0.019777 0.014035
|
|
4.62469 6.24009 2.52649 0.452128 0.014249 0.010617
|
|
4.63946 9.80586 7.58139 -0.452128 -0.014250 0.010619
|
|
3.09515 5.34865 10.10826 -0.434930 0.019832 0.014023
|
|
3.08095 5.34865 5.05336 0.434930 -0.019831 0.014010
|
|
3.08066 8.91441 2.52649 0.452121 0.014264 0.010617
|
|
3.09544 7.13154 7.58139 -0.452121 -0.014247 0.010618
|
|
4.63918 8.02298 10.10826 -0.434937 0.019832 0.014021
|
|
4.62497 8.02298 5.05336 0.434938 -0.019826 0.014018
|
|
7.71274 0.89144 2.52649 0.452122 0.014120 0.010610
|
|
7.72751 4.45721 7.58139 -0.452128 -0.014249 0.010616
|
|
6.18320 0.00000 10.10826 -0.434938 0.019829 0.014029
|
|
6.16900 0.00000 5.05336 0.434933 -0.019819 0.013998
|
|
6.16871 3.56576 2.52649 0.452128 0.014265 0.010626
|
|
6.18349 1.78289 7.58139 -0.452129 -0.014243 0.010618
|
|
7.72723 2.67433 10.10826 -0.434937 0.019830 0.014005
|
|
7.71302 2.67433 5.05336 0.434937 -0.019779 0.014039
|
|
7.71274 6.24009 2.52649 0.452128 0.014251 0.010619
|
|
7.72751 9.80586 7.58139 -0.452128 -0.014249 0.010618
|
|
6.18320 5.34865 10.10826 -0.434938 0.019832 0.014017
|
|
6.16900 5.34865 5.05336 0.434938 -0.019831 0.014016
|
|
6.16871 8.91441 2.52649 0.452129 0.014264 0.010616
|
|
6.18349 7.13154 7.58139 -0.452129 -0.014247 0.010618
|
|
7.72723 8.02298 10.10826 -0.434937 0.019830 0.014017
|
|
7.71302 8.02298 5.05336 0.434938 -0.019827 0.014022
|
|
10.80079 0.89144 2.52649 0.452144 0.014110 0.010595
|
|
10.81556 4.45721 7.58139 -0.452155 -0.014262 0.010634
|
|
9.27125 0.00000 10.10826 -0.434930 0.019828 0.014023
|
|
9.25705 0.00000 5.05336 0.434925 -0.019819 0.014003
|
|
9.25676 3.56576 2.52649 0.452120 0.014265 0.010626
|
|
9.27154 1.78289 7.58139 -0.452121 -0.014243 0.010618
|
|
10.81528 2.67433 10.10826 -0.434956 0.019841 0.013997
|
|
10.80107 2.67433 5.05336 0.434952 -0.019771 0.014049
|
|
10.80079 6.24009 2.52649 0.452150 0.014241 0.010604
|
|
10.81556 9.80586 7.58139 -0.452155 -0.014262 0.010635
|
|
9.27125 5.34865 10.10826 -0.434930 0.019831 0.014011
|
|
9.25705 5.34865 5.05336 0.434930 -0.019831 0.014022
|
|
9.25676 8.91441 2.52649 0.452121 0.014264 0.010616
|
|
9.27154 7.13154 7.58139 -0.452121 -0.014247 0.010619
|
|
10.81528 8.02298 10.10826 -0.434956 0.019841 0.014009
|
|
10.80107 8.02298 5.05336 0.434953 -0.019819 0.014032
|
|
1.56402 0.89144 4.42750 -0.523491 0.019926 -0.016259
|
|
1.52403 4.45721 9.48240 0.523504 -0.020046 -0.016287
|
|
0.01610 0.00000 1.89353 -0.421212 -0.014080 -0.008345
|
|
12.33610 0.00000 6.94843 0.421218 0.014127 -0.008368
|
|
0.02000 3.56576 4.42750 -0.523537 0.020048 -0.016276
|
|
12.33220 1.78289 9.48240 0.523537 -0.020036 -0.016272
|
|
1.56012 2.67433 1.89353 -0.421168 -0.014066 -0.008383
|
|
1.52793 2.67433 6.94843 0.421174 0.014133 -0.008363
|
|
1.56402 6.24009 4.42750 -0.523497 0.020032 -0.016258
|
|
1.52403 9.80586 9.48240 0.523504 -0.020045 -0.016295
|
|
0.01610 5.34865 1.89353 -0.421218 -0.014130 -0.008368
|
|
12.33610 5.34865 6.94843 0.421218 0.014125 -0.008365
|
|
0.02000 8.91441 4.42750 -0.523537 0.020061 -0.016272
|
|
12.33220 7.13154 9.48240 0.523537 -0.020039 -0.016274
|
|
1.56012 8.02298 1.89353 -0.421169 -0.014119 -0.008364
|
|
1.52793 8.02298 6.94843 0.421174 0.014130 -0.008367
|
|
4.65207 0.89144 4.42750 -0.523463 0.019931 -0.016272
|
|
4.61208 4.45721 9.48240 0.523469 -0.020036 -0.016270
|
|
3.10414 0.00000 1.89353 -0.421135 -0.014076 -0.008345
|
|
3.07196 0.00000 6.94843 0.421140 0.014123 -0.008364
|
|
3.10805 3.56576 4.42750 -0.523466 0.020045 -0.016269
|
|
3.06805 1.78289 9.48240 0.523466 -0.020032 -0.016274
|
|
4.64817 2.67433 1.89353 -0.421144 -0.014071 -0.008385
|
|
4.61598 2.67433 6.94843 0.421145 0.014124 -0.008359
|
|
4.65207 6.24009 4.42750 -0.523469 0.020038 -0.016271
|
|
4.61208 9.80586 9.48240 0.523469 -0.020035 -0.016277
|
|
3.10414 5.34865 1.89353 -0.421141 -0.014126 -0.008367
|
|
3.07196 5.34865 6.94843 0.421141 0.014121 -0.008360
|
|
3.10805 8.91441 4.42750 -0.523466 0.020058 -0.016265
|
|
3.06805 7.13154 9.48240 0.523466 -0.020036 -0.016277
|
|
4.64817 8.02298 1.89353 -0.421145 -0.014125 -0.008365
|
|
4.61598 8.02298 6.94843 0.421145 0.014121 -0.008363
|
|
7.74012 0.89144 4.42750 -0.523463 0.019931 -0.016274
|
|
7.70013 4.45721 9.48240 0.523469 -0.020036 -0.016268
|
|
6.19219 0.00000 1.89353 -0.421138 -0.014076 -0.008343
|
|
6.16001 0.00000 6.94843 0.421144 0.014123 -0.008366
|
|
6.19610 3.56576 4.42750 -0.523469 0.020045 -0.016274
|
|
6.15610 1.78289 9.48240 0.523469 -0.020032 -0.016269
|
|
7.73622 2.67433 1.89353 -0.421144 -0.014071 -0.008383
|
|
7.70403 2.67433 6.94843 0.421145 0.014124 -0.008361
|
|
7.74012 6.24009 4.42750 -0.523469 0.020038 -0.016274
|
|
7.70013 9.80586 9.48240 0.523469 -0.020035 -0.016275
|
|
6.19219 5.34865 1.89353 -0.421144 -0.014126 -0.008365
|
|
6.16001 5.34865 6.94843 0.421144 0.014121 -0.008363
|
|
6.19610 8.91441 4.42750 -0.523469 0.020058 -0.016269
|
|
6.15610 7.13154 9.48240 0.523469 -0.020036 -0.016272
|
|
7.73622 8.02298 1.89353 -0.421145 -0.014124 -0.008364
|
|
7.70403 8.02298 6.94843 0.421145 0.014122 -0.008364
|
|
10.82817 0.89144 4.42750 -0.523498 0.019942 -0.016291
|
|
10.78818 4.45721 9.48240 0.523497 -0.020030 -0.016254
|
|
9.28024 0.00000 1.89353 -0.421135 -0.014075 -0.008341
|
|
9.24806 0.00000 6.94843 0.421140 0.014123 -0.008368
|
|
9.28415 3.56576 4.42750 -0.523466 0.020044 -0.016279
|
|
9.24415 1.78289 9.48240 0.523466 -0.020033 -0.016264
|
|
10.82427 2.67433 1.89353 -0.421173 -0.014080 -0.008387
|
|
10.79208 2.67433 6.94843 0.421169 0.014119 -0.008360
|
|
10.82817 6.24009 4.42750 -0.523504 0.020048 -0.016291
|
|
10.78818 9.80586 9.48240 0.523497 -0.020029 -0.016262
|
|
9.28024 5.34865 1.89353 -0.421141 -0.014126 -0.008363
|
|
9.24806 5.34865 6.94843 0.421141 0.014121 -0.008365
|
|
9.28415 8.91441 4.42750 -0.523466 0.020058 -0.016274
|
|
9.24415 7.13154 9.48240 0.523466 -0.020036 -0.016267
|
|
10.82427 8.02298 1.89353 -0.421174 -0.014133 -0.008368
|
|
10.79208 8.02298 6.94843 0.421169 0.014116 -0.008363
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.000001 -0.000001 0.005562
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980405 eV
|
|
|
|
energy without entropy= -963.87980405 energy(sigma->0) = -963.87980405
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1721: real time 0.1725
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
1.83573 -2.48093 -0.00003
|
|
-2.48093 1.09180 -0.00001
|
|
-0.00003 -0.00001 0.68010
|
|
FORCES: max atom, RMS 0.524174 0.460127
|
|
FORCE total and by dimension 5.205742 0.523537
|
|
Stress total and by dimension 4.163477 2.480932
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 567.4365: real time 568.3106
|
|
LRDIAG: cpu time 4.2218: real time 4.2263
|
|
LRDIIS: cpu time 21.1703: real time 21.1993
|
|
--------------------------------------------
|
|
LOOP: cpu time 592.8288: real time 593.7362
|
|
|
|
free energy TOTEN = -2650.55319824 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 558.2233: real time 559.1297
|
|
LRDIAG: cpu time 6.2932: real time 6.2957
|
|
LRDIIS: cpu time 14.3269: real time 14.3436
|
|
--------------------------------------------
|
|
LOOP: cpu time 578.8435: real time 579.7690
|
|
|
|
free energy TOTEN = -1861.22676951 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 566.3098: real time 567.0321
|
|
LRDIAG: cpu time 3.5000: real time 3.5019
|
|
LRDIIS: cpu time 15.3869: real time 15.4090
|
|
--------------------------------------------
|
|
LOOP: cpu time 585.1967: real time 585.9429
|
|
|
|
free energy TOTEN = -1865.29741835 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3354: real time 3.3379
|
|
LRDIIS: cpu time 15.7539: real time 15.7728
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.0894: real time 19.1107
|
|
|
|
free energy TOTEN = -1865.51807945 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.3048: real time 4.3068
|
|
LRDIIS: cpu time 16.2413: real time 16.2598
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.5461: real time 20.5666
|
|
|
|
free energy TOTEN = -1865.53297221 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.0193: real time 4.0214
|
|
LRDIIS: cpu time 16.4132: real time 16.4346
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.4325: real time 20.4560
|
|
|
|
free energy TOTEN = -1865.53404706 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.2504: real time 3.2524
|
|
LRDIIS: cpu time 17.6940: real time 17.7182
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.9443: real time 20.9706
|
|
|
|
free energy TOTEN = -1865.53397645 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1617: real time 4.1650
|
|
LRDIIS: cpu time 19.0555: real time 19.0789
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.2175: real time 23.2442
|
|
|
|
free energy TOTEN = -1865.53182454 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1550: real time 4.1554
|
|
LRDIIS: cpu time 19.4991: real time 19.5239
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.6539: real time 23.6793
|
|
|
|
free energy TOTEN = -1865.53326150 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3328: real time 3.3358
|
|
LRDIIS: cpu time 19.8073: real time 19.8319
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.1401: real time 23.1676
|
|
|
|
free energy TOTEN = -1865.53245452 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 573.0173: real time 573.6912
|
|
LRDIAG: cpu time 5.6271: real time 5.6296
|
|
LRDIIS: cpu time 22.4694: real time 22.4901
|
|
--------------------------------------------
|
|
LOOP: cpu time 601.1139: real time 601.8111
|
|
|
|
free energy TOTEN = -2642.94435697 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 568.5142: real time 569.2690
|
|
LRDIAG: cpu time 5.1709: real time 5.1751
|
|
LRDIIS: cpu time 14.3544: real time 14.3757
|
|
--------------------------------------------
|
|
LOOP: cpu time 588.0396: real time 588.8198
|
|
|
|
free energy TOTEN = -1861.04918552 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 572.4121: real time 573.2166
|
|
LRDIAG: cpu time 3.1821: real time 3.1833
|
|
LRDIIS: cpu time 14.2181: real time 14.2343
|
|
--------------------------------------------
|
|
LOOP: cpu time 589.8123: real time 590.6343
|
|
|
|
free energy TOTEN = -1864.99580854 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.4560: real time 3.4567
|
|
LRDIIS: cpu time 15.9522: real time 15.9686
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.4082: real time 19.4252
|
|
|
|
free energy TOTEN = -1865.19270637 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3553: real time 3.3594
|
|
LRDIIS: cpu time 15.6449: real time 15.6630
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.0003: real time 19.0225
|
|
|
|
free energy TOTEN = -1865.20827247 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.2414: real time 3.2443
|
|
LRDIIS: cpu time 16.3474: real time 16.3719
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.5889: real time 19.6162
|
|
|
|
free energy TOTEN = -1865.21284062 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.9629: real time 3.9636
|
|
LRDIIS: cpu time 16.8744: real time 16.8965
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.8372: real time 20.8600
|
|
|
|
free energy TOTEN = -1865.21312194 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.2952: real time 3.2981
|
|
LRDIIS: cpu time 18.4933: real time 18.5197
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.7885: real time 21.8178
|
|
|
|
free energy TOTEN = -1865.21362049 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.1498: real time 3.1513
|
|
LRDIIS: cpu time 18.2547: real time 18.2841
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.4045: real time 21.4355
|
|
|
|
free energy TOTEN = -1865.21361031 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 577.6165: real time 578.2810
|
|
LRDIAG: cpu time 6.1638: real time 6.1642
|
|
LRDIIS: cpu time 22.9564: real time 22.9705
|
|
--------------------------------------------
|
|
LOOP: cpu time 606.7368: real time 607.4160
|
|
|
|
free energy TOTEN = -2801.89497576 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 579.5024: real time 580.1812
|
|
LRDIAG: cpu time 6.0392: real time 6.0403
|
|
LRDIIS: cpu time 13.8977: real time 13.9053
|
|
--------------------------------------------
|
|
LOOP: cpu time 599.4392: real time 600.1268
|
|
|
|
free energy TOTEN = -1867.22544053 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 571.6494: real time 572.4699
|
|
LRDIAG: cpu time 4.0052: real time 4.0109
|
|
LRDIIS: cpu time 14.9606: real time 14.9845
|
|
--------------------------------------------
|
|
LOOP: cpu time 590.6153: real time 591.4653
|
|
|
|
free energy TOTEN = -1870.83803420 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3446: real time 3.3473
|
|
LRDIIS: cpu time 15.4165: real time 15.4406
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.7612: real time 18.7880
|
|
|
|
free energy TOTEN = -1870.81819969 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3473: real time 3.3507
|
|
LRDIIS: cpu time 15.5046: real time 15.5304
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.8519: real time 18.8812
|
|
|
|
free energy TOTEN = -1870.84493712 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3972: real time 3.4007
|
|
LRDIIS: cpu time 16.3236: real time 16.3535
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.7207: real time 19.7541
|
|
|
|
free energy TOTEN = -1870.89698639 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.4120: real time 3.4145
|
|
LRDIIS: cpu time 17.4361: real time 17.4695
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.8483: real time 20.8842
|
|
|
|
free energy TOTEN = -1870.88602761 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3231: real time 3.3266
|
|
LRDIIS: cpu time 18.4989: real time 18.5304
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.8220: real time 21.8569
|
|
|
|
free energy TOTEN = -1870.90059292 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.2824: real time 3.2865
|
|
LRDIIS: cpu time 19.2108: real time 19.2455
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.4932: real time 22.5320
|
|
|
|
free energy TOTEN = -1870.88845353 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 3.7842: real time 3.7923
|
|
HAMIL1: cpu time 6.5160: real time 6.5299
|
|
LRDIAG: cpu time 3.6416: real time 3.6457
|
|
LRDIIS: cpu time 15.8248: real time 15.8534
|
|
LRDIAG: cpu time 4.6905: real time 4.6948
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.4574: real time 34.5165
|
|
|
|
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 = -22.50330934
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50330934 eV
|
|
|
|
energy without entropy = -22.50330934
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2161: real time 4.2232
|
|
HAMIL1: cpu time 6.4936: real time 6.5050
|
|
LRDIAG: cpu time 3.6229: real time 3.6256
|
|
LRDIIS: cpu time 14.1493: real time 14.1701
|
|
LRDIAG: cpu time 4.6767: real time 4.6799
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.1586: real time 33.2040
|
|
|
|
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 = -23.10359167
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10359167 eV
|
|
|
|
energy without entropy = -23.10359167
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1734: real time 5.1817
|
|
HAMIL1: cpu time 6.9514: real time 6.9697
|
|
LRDIAG: cpu time 4.6538: real time 4.6613
|
|
LRDIIS: cpu time 14.8630: real time 14.8906
|
|
LRDIAG: cpu time 3.5448: real time 3.5470
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.1867: real time 35.2507
|
|
|
|
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 = -23.11297030
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11297030 eV
|
|
|
|
energy without entropy = -23.11297030
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2330: real time 4.2395
|
|
HAMIL1: cpu time 7.6977: real time 7.7074
|
|
LRDIAG: cpu time 4.8018: real time 4.8058
|
|
LRDIIS: cpu time 14.7060: real time 14.7289
|
|
LRDIAG: cpu time 3.3178: real time 3.3200
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.7566: real time 34.8020
|
|
|
|
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 = -23.11337608
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11337608 eV
|
|
|
|
energy without entropy = -23.11337608
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1376: real time 4.1444
|
|
HAMIL1: cpu time 5.7107: real time 5.7202
|
|
LRDIAG: cpu time 3.1895: real time 3.1934
|
|
LRDIIS: cpu time 15.1482: real time 15.1748
|
|
LRDIAG: cpu time 3.7124: real time 3.7148
|
|
--------------------------------------------
|
|
LOOP: cpu time 31.8987: real time 31.9479
|
|
|
|
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 = -23.11340253
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340253 eV
|
|
|
|
energy without entropy = -23.11340253
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4337: real time 4.4395
|
|
HAMIL1: cpu time 6.4464: real time 6.4569
|
|
LRDIAG: cpu time 3.5686: real time 3.5714
|
|
LRDIIS: cpu time 15.5191: real time 15.5409
|
|
LRDIAG: cpu time 3.2979: real time 3.2998
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.2658: real time 33.3087
|
|
|
|
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 = -23.11340444
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340444 eV
|
|
|
|
energy without entropy = -23.11340444
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4785: real time 4.4830
|
|
HAMIL1: cpu time 6.7986: real time 6.8123
|
|
LRDIAG: cpu time 5.1066: real time 5.1131
|
|
LRDIIS: cpu time 16.3938: real time 16.4208
|
|
LRDIAG: cpu time 3.2448: real time 3.2476
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0224: real time 36.0768
|
|
|
|
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 = -23.11340499
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340499 eV
|
|
|
|
energy without entropy = -23.11340499
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7100: real time 4.7166
|
|
HAMIL1: cpu time 7.0174: real time 7.0297
|
|
LRDIAG: cpu time 3.9865: real time 3.9906
|
|
LRDIIS: cpu time 16.8889: real time 16.9148
|
|
LRDIAG: cpu time 2.7551: real time 2.7568
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.3582: real time 35.4087
|
|
|
|
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 = -23.11340511
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340511 eV
|
|
|
|
energy without entropy = -23.11340511
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6778: real time 4.6845
|
|
HAMIL1: cpu time 7.0503: real time 7.0607
|
|
LRDIAG: cpu time 4.0744: real time 4.0773
|
|
LRDIIS: cpu time 17.3719: real time 17.3964
|
|
LRDIAG: cpu time 3.6792: real time 3.6819
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.8539: real time 36.9012
|
|
|
|
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 = -23.11340521
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340521 eV
|
|
|
|
energy without entropy = -23.11340521
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.226 0.035 -0.000
|
|
dielectric tensor component 1 : 7.262 0.005 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5666: real time 4.5730
|
|
HAMIL1: cpu time 7.0357: real time 7.0464
|
|
LRDIAG: cpu time 4.0537: real time 4.0567
|
|
LRDIIS: cpu time 17.1968: real time 17.2166
|
|
LRDIAG: cpu time 5.9263: real time 5.9288
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.7795: real time 38.8218
|
|
|
|
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 = -22.47506027
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47506027 eV
|
|
|
|
energy without entropy = -22.47506027
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6203: real time 4.6249
|
|
HAMIL1: cpu time 7.0543: real time 7.0622
|
|
LRDIAG: cpu time 4.0462: real time 4.0489
|
|
LRDIIS: cpu time 15.3493: real time 15.3683
|
|
LRDIAG: cpu time 5.6289: real time 5.6334
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6992: real time 36.7380
|
|
|
|
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 = -23.06364702
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06364702 eV
|
|
|
|
energy without entropy = -23.06364702
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5146: real time 4.5209
|
|
HAMIL1: cpu time 6.0413: real time 6.0496
|
|
LRDIAG: cpu time 4.0367: real time 4.0395
|
|
LRDIIS: cpu time 15.0350: real time 15.0563
|
|
LRDIAG: cpu time 3.6651: real time 3.6679
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.2929: real time 33.3344
|
|
|
|
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 = -23.07285242
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07285242 eV
|
|
|
|
energy without entropy = -23.07285242
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0882: real time 4.0928
|
|
HAMIL1: cpu time 6.9604: real time 6.9703
|
|
LRDIAG: cpu time 3.9617: real time 3.9630
|
|
LRDIIS: cpu time 15.2625: real time 15.2800
|
|
LRDIAG: cpu time 3.2407: real time 3.2423
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.5136: real time 33.5485
|
|
|
|
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 = -23.07325465
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07325465 eV
|
|
|
|
energy without entropy = -23.07325465
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5503: real time 4.5569
|
|
HAMIL1: cpu time 7.0496: real time 7.0606
|
|
LRDIAG: cpu time 4.0125: real time 4.0152
|
|
LRDIIS: cpu time 16.6222: real time 16.6424
|
|
LRDIAG: cpu time 4.2886: real time 4.2930
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5236: real time 36.5684
|
|
|
|
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 = -23.07328257
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07328257 eV
|
|
|
|
energy without entropy = -23.07328257
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.3900: real time 5.3959
|
|
HAMIL1: cpu time 7.0741: real time 7.0839
|
|
LRDIAG: cpu time 3.9772: real time 3.9788
|
|
LRDIIS: cpu time 16.1434: real time 16.1618
|
|
LRDIAG: cpu time 3.4338: real time 3.4357
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0188: real time 36.0565
|
|
|
|
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 = -23.07328441
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07328441 eV
|
|
|
|
energy without entropy = -23.07328441
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5892: real time 4.5954
|
|
HAMIL1: cpu time 7.0261: real time 7.0373
|
|
LRDIAG: cpu time 4.0255: real time 4.0286
|
|
LRDIIS: cpu time 16.7385: real time 16.7607
|
|
LRDIAG: cpu time 2.9108: real time 2.9124
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.2902: real time 35.3346
|
|
|
|
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 = -23.07328467
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07328467 eV
|
|
|
|
energy without entropy = -23.07328467
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5265: real time 4.5329
|
|
HAMIL1: cpu time 7.0077: real time 7.0188
|
|
LRDIAG: cpu time 3.9653: real time 3.9674
|
|
LRDIIS: cpu time 16.6483: real time 16.6702
|
|
LRDIAG: cpu time 3.3583: real time 3.3598
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.5063: real time 35.5493
|
|
|
|
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 = -23.07328513
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07328513 eV
|
|
|
|
energy without entropy = -23.07328513
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5561: real time 4.5620
|
|
HAMIL1: cpu time 7.0264: real time 7.0368
|
|
LRDIAG: cpu time 3.9978: real time 4.0011
|
|
LRDIIS: cpu time 17.3371: real time 17.3572
|
|
LRDIAG: cpu time 4.0284: real time 4.0319
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.9460: real time 36.9891
|
|
|
|
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 = -23.07328522
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07328522 eV
|
|
|
|
energy without entropy = -23.07328522
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.035 46.146 -0.000
|
|
dielectric tensor component 2 : 0.005 7.251 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5871: real time 4.5932
|
|
HAMIL1: cpu time 7.0756: real time 7.0849
|
|
LRDIAG: cpu time 4.0690: real time 4.0729
|
|
LRDIIS: cpu time 16.9439: real time 16.9714
|
|
LRDIAG: cpu time 5.2477: real time 5.2552
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.9237: real time 37.9779
|
|
|
|
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 = -23.41640849
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41640849 eV
|
|
|
|
energy without entropy = -23.41640849
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6231: real time 4.6322
|
|
HAMIL1: cpu time 7.1660: real time 7.1805
|
|
LRDIAG: cpu time 4.4423: real time 4.4463
|
|
LRDIIS: cpu time 15.1224: real time 15.1483
|
|
LRDIAG: cpu time 5.0760: real time 5.0796
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.4301: real time 36.4872
|
|
|
|
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 = -24.13834015
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13834015 eV
|
|
|
|
energy without entropy = -24.13834015
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5461: real time 4.5533
|
|
HAMIL1: cpu time 6.8758: real time 6.8865
|
|
LRDIAG: cpu time 3.9868: real time 3.9893
|
|
LRDIIS: cpu time 15.0172: real time 15.0484
|
|
LRDIAG: cpu time 3.7028: real time 3.7047
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.1289: real time 34.1825
|
|
|
|
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 = -24.14935323
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14935323 eV
|
|
|
|
energy without entropy = -24.14935323
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0981: real time 4.1014
|
|
HAMIL1: cpu time 6.9878: real time 7.0001
|
|
LRDIAG: cpu time 4.5553: real time 4.5589
|
|
LRDIIS: cpu time 15.2557: real time 15.2864
|
|
LRDIAG: cpu time 4.2280: real time 4.2336
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.1253: real time 35.1808
|
|
|
|
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 = -24.14976548
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14976548 eV
|
|
|
|
energy without entropy = -24.14976548
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.5704: real time 5.5803
|
|
HAMIL1: cpu time 6.9154: real time 6.9285
|
|
LRDIAG: cpu time 3.9084: real time 3.9132
|
|
LRDIIS: cpu time 15.3668: real time 15.4023
|
|
LRDIAG: cpu time 3.5169: real time 3.5186
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.2781: real time 35.3433
|
|
|
|
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 = -24.14979296
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14979296 eV
|
|
|
|
energy without entropy = -24.14979296
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9279: real time 3.9323
|
|
HAMIL1: cpu time 6.3273: real time 6.3376
|
|
LRDIAG: cpu time 3.9621: real time 3.9656
|
|
LRDIIS: cpu time 15.8675: real time 15.9081
|
|
LRDIAG: cpu time 3.7047: real time 3.7081
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.7898: real time 33.8520
|
|
|
|
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 = -24.14979447
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14979447 eV
|
|
|
|
energy without entropy = -24.14979447
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8515: real time 4.8578
|
|
HAMIL1: cpu time 6.4169: real time 6.4280
|
|
LRDIAG: cpu time 3.3745: real time 3.3780
|
|
LRDIIS: cpu time 15.8684: real time 15.9042
|
|
LRDIAG: cpu time 3.2885: real time 3.2903
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.7999: real time 33.8586
|
|
|
|
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 = -24.14979496
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14979496 eV
|
|
|
|
energy without entropy = -24.14979496
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8065: real time 3.8121
|
|
HAMIL1: cpu time 6.6579: real time 6.6660
|
|
LRDIAG: cpu time 4.7552: real time 4.7624
|
|
LRDIIS: cpu time 17.1342: real time 17.1701
|
|
LRDIAG: cpu time 3.4975: real time 3.5011
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.8515: real time 35.9118
|
|
|
|
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 = -24.14979545
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14979545 eV
|
|
|
|
energy without entropy = -24.14979545
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5978: real time 4.6068
|
|
HAMIL1: cpu time 6.8699: real time 6.8832
|
|
LRDIAG: cpu time 3.9143: real time 3.9188
|
|
LRDIIS: cpu time 16.8517: real time 16.8802
|
|
LRDIAG: cpu time 3.6480: real time 3.6511
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.8820: real time 35.9405
|
|
|
|
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 = -24.14979564
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14979564 eV
|
|
|
|
energy without entropy = -24.14979564
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.000 48.299
|
|
dielectric tensor component 3 : 0.000 -0.000 7.542
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.261664 0.004711 0.000001
|
|
0.004699 7.250849 -0.000046
|
|
-0.000004 -0.000030 7.542470
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4926: real time 4.5026
|
|
HAMIL1: cpu time 6.9759: real time 6.9931
|
|
LRDIAG: cpu time 4.0021: real time 4.0067
|
|
LRDIIS: cpu time 16.3850: real time 16.4186
|
|
LRDIAG: cpu time 5.0615: real time 5.0677
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.9174: real time 36.9891
|
|
|
|
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 = -22.50330934
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50330934 eV
|
|
|
|
energy without entropy = -22.50330934
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7852: real time 3.7944
|
|
HAMIL1: cpu time 7.1160: real time 7.1323
|
|
LRDIAG: cpu time 4.1862: real time 4.1922
|
|
LRDIIS: cpu time 15.1758: real time 15.2115
|
|
LRDIAG: cpu time 5.5792: real time 5.5883
|
|
MIXING: cpu time 0.0752: real time 0.0754
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.6325: real time 39.7163
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69691E+00 rms(broyden)= 0.69679E+00
|
|
rms(prec ) = 0.82174E+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 = -23.10359167
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10359167 eV
|
|
|
|
energy without entropy = -23.10359167
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9104: real time 4.9186
|
|
HAMIL1: cpu time 6.1421: real time 6.1573
|
|
LRDIAG: cpu time 4.4726: real time 4.4806
|
|
LRDIIS: cpu time 15.7191: real time 15.7609
|
|
LRDIAG: cpu time 4.1092: real time 4.1181
|
|
MIXING: cpu time 0.0716: real time 0.0718
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.9814: real time 39.0714
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41132E+00 rms(broyden)= 0.41131E+00
|
|
rms(prec ) = 0.47858E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3510
|
|
2.3510
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.44022955
|
|
-V(xc)+E(xc) XCENC = 0.25304455
|
|
PAW double counting = 1.97647778 -1.97432865
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.26441957
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.44945543 eV
|
|
|
|
energy without entropy = -22.44945543
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6926: real time 4.7026
|
|
HAMIL1: cpu time 7.1596: real time 7.1816
|
|
LRDIAG: cpu time 4.2066: real time 4.2153
|
|
LRDIIS: cpu time 15.5846: real time 15.6290
|
|
LRDIAG: cpu time 4.0978: real time 4.1050
|
|
MIXING: cpu time 0.0763: real time 0.0763
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.5085: real time 39.6049
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64996E-01 rms(broyden)= 0.64994E-01
|
|
rms(prec ) = 0.73805E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1740
|
|
1.9568 2.3912
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32533354
|
|
-V(xc)+E(xc) XCENC = 1.41342705
|
|
PAW double counting = 10.59656925 -10.58333192
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.45909321
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35776238 eV
|
|
|
|
energy without entropy = -22.35776238
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0537: real time 5.0604
|
|
HAMIL1: cpu time 7.4834: real time 7.5022
|
|
LRDIAG: cpu time 4.3732: real time 4.3820
|
|
LRDIIS: cpu time 14.9393: real time 14.9784
|
|
LRDIAG: cpu time 3.8069: real time 3.8133
|
|
MIXING: cpu time 0.0759: real time 0.0762
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.1460: real time 39.2325
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.98881E-02 rms(broyden)= 0.98872E-02
|
|
rms(prec ) = 0.10952E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0062
|
|
1.4417 2.4623 2.1145
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41030655
|
|
-V(xc)+E(xc) XCENC = 1.54695044
|
|
PAW double counting = 10.65941419 -10.64401796
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54545902
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39341890 eV
|
|
|
|
energy without entropy = -22.39341890
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7910: real time 4.8013
|
|
HAMIL1: cpu time 7.3008: real time 7.3171
|
|
LRDIAG: cpu time 4.4913: real time 4.4978
|
|
LRDIIS: cpu time 16.3529: real time 16.3945
|
|
LRDIAG: cpu time 4.0820: real time 4.0887
|
|
MIXING: cpu time 0.0924: real time 0.0927
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.8884: real time 39.9743
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36144E-02 rms(broyden)= 0.36140E-02
|
|
rms(prec ) = 0.38964E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8765
|
|
1.0086 2.4298 2.4298 1.6377
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42256600
|
|
-V(xc)+E(xc) XCENC = 1.56438667
|
|
PAW double counting = 10.43974762 -10.42431148
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55705587
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39979905 eV
|
|
|
|
energy without entropy = -22.39979905
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9800: real time 4.9884
|
|
HAMIL1: cpu time 7.5708: real time 7.5921
|
|
LRDIAG: cpu time 4.1814: real time 4.1887
|
|
LRDIIS: cpu time 16.0279: real time 16.0738
|
|
LRDIAG: cpu time 2.7326: real time 2.7374
|
|
MIXING: cpu time 0.0823: real time 0.0824
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.2411: real time 39.3376
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13934E-02 rms(broyden)= 0.13933E-02
|
|
rms(prec ) = 0.15800E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8994
|
|
2.7999 2.4238 1.9708 0.9640 1.3385
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42475669
|
|
-V(xc)+E(xc) XCENC = 1.56824006
|
|
PAW double counting = 10.31869243 -10.30331156
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56070213
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40183789 eV
|
|
|
|
energy without entropy = -22.40183789
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0767: real time 5.0873
|
|
HAMIL1: cpu time 7.6481: real time 7.6705
|
|
LRDIAG: cpu time 4.4560: real time 4.4654
|
|
LRDIIS: cpu time 16.7456: real time 16.7905
|
|
LRDIAG: cpu time 4.1686: real time 4.1746
|
|
MIXING: cpu time 0.0684: real time 0.0684
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.9364: real time 42.0362
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14380E-03 rms(broyden)= 0.14372E-03
|
|
rms(prec ) = 0.16482E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7587
|
|
2.8546 2.4429 1.9558 1.3578 0.9707 0.9707
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42898428
|
|
-V(xc)+E(xc) XCENC = 1.57163450
|
|
PAW double counting = 10.26562112 -10.25026998
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56104495
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40304360 eV
|
|
|
|
energy without entropy = -22.40304360
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9673: real time 4.9763
|
|
HAMIL1: cpu time 7.2200: real time 7.2352
|
|
LRDIAG: cpu time 4.1844: real time 4.1916
|
|
LRDIIS: cpu time 16.9704: real time 17.0034
|
|
LRDIAG: cpu time 4.0741: real time 4.0794
|
|
MIXING: cpu time 0.0649: real time 0.0650
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.1873: real time 41.2624
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.82420E-04 rms(broyden)= 0.82409E-04
|
|
rms(prec ) = 0.89434E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8100
|
|
2.8357 2.3709 2.2190 1.8333 0.9543 1.3423 1.1148
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42876321
|
|
-V(xc)+E(xc) XCENC = 1.57163178
|
|
PAW double counting = 10.26243047 -10.24707859
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56132471
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40310426 eV
|
|
|
|
energy without entropy = -22.40310426
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0009: real time 5.0074
|
|
HAMIL1: cpu time 7.5648: real time 7.5761
|
|
LRDIAG: cpu time 3.0466: real time 3.0498
|
|
LRDIIS: cpu time 18.0575: real time 18.1013
|
|
LRDIAG: cpu time 3.8172: real time 3.8234
|
|
MIXING: cpu time 0.0603: real time 0.0604
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.9699: real time 41.0470
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28083E-04 rms(broyden)= 0.28080E-04
|
|
rms(prec ) = 0.34125E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7797
|
|
2.8962 2.5593 2.3876 1.9823 1.1805 1.1805 1.0097 1.0416
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42884437
|
|
-V(xc)+E(xc) XCENC = 1.57167591
|
|
PAW double counting = 10.26538876 -10.25003290
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56130177
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40311437 eV
|
|
|
|
energy without entropy = -22.40311437
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2389: real time 4.2496
|
|
HAMIL1: cpu time 7.2126: real time 7.2255
|
|
LRDIAG: cpu time 4.4879: real time 4.4920
|
|
LRDIIS: cpu time 19.0028: real time 19.0377
|
|
LRDIAG: cpu time 2.8633: real time 2.8659
|
|
MIXING: cpu time 0.0589: real time 0.0592
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.5276: real time 41.5971
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10151E-04 rms(broyden)= 0.10147E-04
|
|
rms(prec ) = 0.12260E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7410
|
|
2.9028 2.6444 2.4257 1.9582 1.5028 1.1767 1.1767 0.9407 0.9407
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42876736
|
|
-V(xc)+E(xc) XCENC = 1.57165911
|
|
PAW double counting = 10.26520649 -10.24985019
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56137096
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40312291 eV
|
|
|
|
energy without entropy = -22.40312291
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0616: real time 5.0729
|
|
HAMIL1: cpu time 7.4960: real time 7.5124
|
|
LRDIAG: cpu time 4.1536: real time 4.1600
|
|
LRDIIS: cpu time 19.6624: real time 19.7070
|
|
LRDIAG: cpu time 4.0929: real time 4.0953
|
|
MIXING: cpu time 0.0881: real time 0.0882
|
|
--------------------------------------------
|
|
LOOP: cpu time 44.2180: real time 44.3023
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35990E-05 rms(broyden)= 0.35976E-05
|
|
rms(prec ) = 0.42550E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7141
|
|
2.9108 2.6540 2.4275 2.0878 1.9077 1.2951 1.1000 0.9660 0.8959 0.8959
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42878275
|
|
-V(xc)+E(xc) XCENC = 1.57166348
|
|
PAW double counting = 10.26538817 -10.25003193
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56136011
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40312314 eV
|
|
|
|
energy without entropy = -22.40312314
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0215: real time 5.0282
|
|
HAMIL1: cpu time 7.5946: real time 7.6054
|
|
LRDIAG: cpu time 4.4636: real time 4.4683
|
|
LRDIIS: cpu time 19.6574: real time 19.6993
|
|
LRDIAG: cpu time 3.8025: real time 3.8056
|
|
MIXING: cpu time 0.0893: real time 0.0894
|
|
--------------------------------------------
|
|
LOOP: cpu time 44.0116: real time 44.0812
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18878E-05 rms(broyden)= 0.18869E-05
|
|
rms(prec ) = 0.23741E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6692
|
|
2.9401 2.6786 2.4228 2.1742 1.9174 1.2172 1.2172 0.9667 1.0409 1.0409
|
|
0.7451
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42878278
|
|
-V(xc)+E(xc) XCENC = 1.57166422
|
|
PAW double counting = 10.26547470 -10.25011845
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56136107
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40312339 eV
|
|
|
|
energy without entropy = -22.40312339
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8056: real time 4.8141
|
|
HAMIL1: cpu time 7.7088: real time 7.7183
|
|
LRDIAG: cpu time 4.9823: real time 4.9851
|
|
LRDIIS: cpu time 20.1711: real time 20.2046
|
|
LRDIAG: cpu time 3.6413: real time 3.6458
|
|
MIXING: cpu time 0.0362: real time 0.0363
|
|
--------------------------------------------
|
|
LOOP: cpu time 45.0914: real time 45.1550
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.50350E-06 rms(broyden)= 0.50276E-06
|
|
rms(prec ) = 0.57732E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6358
|
|
2.9340 2.6948 2.3920 2.2515 1.9285 1.5032 1.2252 1.1019 1.1019 0.9634
|
|
0.8516 0.6809
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42878384
|
|
-V(xc)+E(xc) XCENC = 1.57166466
|
|
PAW double counting = 10.26548586 -10.25012964
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56136057
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40312352 eV
|
|
|
|
energy without entropy = -22.40312352
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.407 0.018 -0.000
|
|
dielectric tensor component 1 : 7.015 0.002 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0234: real time 0.0236
|
|
FORNL : cpu time 5.8189: real time 5.8195
|
|
STRESS: cpu time 13.9625: real time 13.9855
|
|
FORCOR: cpu time 0.0343: real time 0.0343
|
|
OFIELD: cpu time 0.0031: real time 0.0031
|
|
FORLOC: cpu time 0.0284: real time 0.0284
|
|
FORNL : cpu time 5.8692: real time 5.8687
|
|
STRESS: cpu time 14.3853: real time 14.4076
|
|
FORCOR: cpu time 0.0367: real time 0.0368
|
|
OFIELD: cpu time 0.0150: real time 0.0151
|
|
FORNLD: cpu time 864.7858: real time 866.0657
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00102 0.00024 48.66952 ( -0.00003 0.00000 1.91172)
|
|
0.00027 0.00061 -0.23461 ( 0.00000 -0.00002 -0.00678)
|
|
48.66947 -0.23458 0.00063 ( 1.91172 -0.00678 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00001 0.00000 0.58372
|
|
0.00000 0.00001 -0.00281
|
|
0.58372 -0.00281 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53664 0.89144 2.52649 2.67332 0.00622 0.00006 ( 0.21285 4.00000)
|
|
1.55141 4.45721 7.58139 2.67331 0.00625 -0.00011 ( 0.21285 4.00000)
|
|
0.00711 0.00000 10.10826 2.68183 -0.00424 -0.01597 ( 0.21280 4.00000)
|
|
12.34509 0.00000 5.05336 2.68171 -0.00425 0.01593 ( 0.21280 4.00000)
|
|
12.34481 3.56576 2.52649 2.67337 0.00625 0.00011 ( 0.21285 4.00000)
|
|
0.00739 1.78289 7.58139 2.67331 0.00626 -0.00009 ( 0.21285 4.00000)
|
|
1.55113 2.67433 10.10826 2.68179 -0.00418 -0.01592 ( 0.21280 4.00000)
|
|
1.53692 2.67433 5.05336 2.68192 -0.00423 0.01596 ( 0.21280 4.00000)
|
|
1.53664 6.24009 2.52649 2.67331 0.00631 0.00011 ( 0.21285 4.00000)
|
|
1.55141 9.80586 7.58139 2.67332 0.00624 -0.00010 ( 0.21285 4.00000)
|
|
0.00711 5.34865 10.10826 2.68180 -0.00423 -0.01588 ( 0.21280 4.00000)
|
|
12.34509 5.34865 5.05336 2.68191 -0.00423 0.01595 ( 0.21280 4.00000)
|
|
12.34481 8.91441 2.52649 2.67329 0.00624 0.00015 ( 0.21285 4.00000)
|
|
0.00739 7.13154 7.58139 2.67329 0.00626 -0.00009 ( 0.21285 4.00000)
|
|
1.55113 8.02298 10.10826 2.68181 -0.00421 -0.01596 ( 0.21280 4.00000)
|
|
1.53692 8.02298 5.05336 2.68172 -0.00425 0.01590 ( 0.21280 4.00000)
|
|
4.62469 0.89144 2.52649 2.67327 0.00623 0.00017 ( 0.21285 4.00000)
|
|
4.63946 4.45721 7.58139 2.67333 0.00625 -0.00013 ( 0.21285 4.00000)
|
|
3.09515 0.00000 10.10826 2.68180 -0.00421 -0.01588 ( 0.21280 4.00000)
|
|
3.08095 0.00000 5.05336 2.68190 -0.00423 0.01597 ( 0.21280 4.00000)
|
|
3.08066 3.56576 2.52649 2.67332 0.00626 0.00016 ( 0.21285 4.00000)
|
|
3.09544 1.78289 7.58139 2.67326 0.00622 -0.00010 ( 0.21285 4.00000)
|
|
4.63918 2.67433 10.10826 2.68178 -0.00428 -0.01598 ( 0.21280 4.00000)
|
|
4.62497 2.67433 5.05336 2.68171 -0.00421 0.01592 ( 0.21280 4.00000)
|
|
4.62469 6.24009 2.52649 2.67331 0.00623 0.00009 ( 0.21285 4.00000)
|
|
4.63946 9.80586 7.58139 2.67324 0.00626 -0.00012 ( 0.21285 4.00000)
|
|
3.09515 5.34865 10.10826 2.68179 -0.00426 -0.01591 ( 0.21280 4.00000)
|
|
3.08095 5.34865 5.05336 2.68172 -0.00424 0.01593 ( 0.21280 4.00000)
|
|
3.08066 8.91441 2.52649 2.67330 0.00625 0.00004 ( 0.21285 4.00000)
|
|
3.09544 7.13154 7.58139 2.67334 0.00622 -0.00008 ( 0.21285 4.00000)
|
|
4.63918 8.02298 10.10826 2.68182 -0.00418 -0.01590 ( 0.21280 4.00000)
|
|
4.62497 8.02298 5.05336 2.68189 -0.00420 0.01596 ( 0.21280 4.00000)
|
|
7.71274 0.89144 2.52649 2.67333 0.00618 0.00012 ( 0.21285 4.00000)
|
|
7.72751 4.45721 7.58139 2.67327 0.00625 -0.00015 ( 0.21285 4.00000)
|
|
6.18320 0.00000 10.10826 2.68180 -0.00426 -0.01598 ( 0.21280 4.00000)
|
|
6.16900 0.00000 5.05336 2.68172 -0.00425 0.01591 ( 0.21280 4.00000)
|
|
6.16871 3.56576 2.52649 2.67331 0.00623 0.00012 ( 0.21285 4.00000)
|
|
6.18349 1.78289 7.58139 2.67329 0.00625 -0.00010 ( 0.21285 4.00000)
|
|
7.72723 2.67433 10.10826 2.68181 -0.00421 -0.01595 ( 0.21280 4.00000)
|
|
7.71302 2.67433 5.05336 2.68192 -0.00422 0.01594 ( 0.21280 4.00000)
|
|
7.71274 6.24009 2.52649 2.67333 0.00624 0.00018 ( 0.21285 4.00000)
|
|
7.72751 9.80586 7.58139 2.67336 0.00627 -0.00010 ( 0.21285 4.00000)
|
|
6.18320 5.34865 10.10826 2.68179 -0.00423 -0.01588 ( 0.21280 4.00000)
|
|
6.16900 5.34865 5.05336 2.68191 -0.00423 0.01595 ( 0.21280 4.00000)
|
|
6.16871 8.91441 2.52649 2.67328 0.00629 0.00017 ( 0.21285 4.00000)
|
|
6.18349 7.13154 7.58139 2.67325 0.00624 -0.00011 ( 0.21285 4.00000)
|
|
7.72723 8.02298 10.10826 2.68183 -0.00422 -0.01601 ( 0.21280 4.00000)
|
|
7.71302 8.02298 5.05336 2.68173 -0.00423 0.01588 ( 0.21280 4.00000)
|
|
10.80079 0.89144 2.52649 2.67332 0.00625 0.00017 ( 0.21285 4.00000)
|
|
10.81556 4.45721 7.58139 2.67332 0.00622 -0.00008 ( 0.21285 4.00000)
|
|
9.27125 0.00000 10.10826 2.68179 -0.00421 -0.01589 ( 0.21280 4.00000)
|
|
9.25705 0.00000 5.05336 2.68191 -0.00421 0.01598 ( 0.21280 4.00000)
|
|
9.25676 3.56576 2.52649 2.67332 0.00628 0.00017 ( 0.21285 4.00000)
|
|
9.27154 1.78289 7.58139 2.67325 0.00624 -0.00013 ( 0.21285 4.00000)
|
|
10.81528 2.67433 10.10826 2.68183 -0.00426 -0.01599 ( 0.21280 4.00000)
|
|
10.80107 2.67433 5.05336 2.68173 -0.00425 0.01593 ( 0.21280 4.00000)
|
|
10.80079 6.24009 2.52649 2.67333 0.00626 0.00005 ( 0.21285 4.00000)
|
|
10.81556 9.80586 7.58139 2.67322 0.00626 -0.00013 ( 0.21285 4.00000)
|
|
9.27125 5.34865 10.10826 2.68181 -0.00425 -0.01593 ( 0.21280 4.00000)
|
|
9.25705 5.34865 5.05336 2.68172 -0.00424 0.01589 ( 0.21280 4.00000)
|
|
9.25676 8.91441 2.52649 2.67332 0.00623 0.00008 ( 0.21285 4.00000)
|
|
9.27154 7.13154 7.58139 2.67334 0.00623 -0.00007 ( 0.21285 4.00000)
|
|
10.81528 8.02298 10.10826 2.68183 -0.00418 -0.01590 ( 0.21280 4.00000)
|
|
10.80107 8.02298 5.05336 2.68191 -0.00424 0.01595 ( 0.21280 4.00000)
|
|
1.56402 0.89144 4.42750 -2.69868 0.00037 -0.00510 ( -0.08975 4.00000)
|
|
1.52403 4.45721 9.48240 -2.69876 0.00015 0.00507 ( -0.08975 4.00000)
|
|
0.01610 0.00000 1.89353 -2.65348 -0.00227 -0.01031 ( -0.08959 4.00000)
|
|
12.33610 0.00000 6.94843 -2.65354 -0.00223 0.01040 ( -0.08959 4.00000)
|
|
0.02000 3.56576 4.42750 -2.69868 0.00039 -0.00516 ( -0.08975 4.00000)
|
|
12.33220 1.78289 9.48240 -2.69882 0.00031 0.00504 ( -0.08975 4.00000)
|
|
1.56012 2.67433 1.89353 -2.65351 -0.00230 -0.01034 ( -0.08959 4.00000)
|
|
1.52793 2.67433 6.94843 -2.65345 -0.00236 0.01028 ( -0.08959 4.00000)
|
|
1.56402 6.24009 4.42750 -2.69866 0.00014 -0.00502 ( -0.08975 4.00000)
|
|
1.52403 9.80586 9.48240 -2.69881 0.00023 0.00510 ( -0.08975 4.00000)
|
|
0.01610 5.34865 1.89353 -2.65341 -0.00229 -0.01041 ( -0.08959 4.00000)
|
|
12.33610 5.34865 6.94843 -2.65347 -0.00229 0.01030 ( -0.08959 4.00000)
|
|
0.02000 8.91441 4.42750 -2.69863 0.00008 -0.00507 ( -0.08975 4.00000)
|
|
12.33220 7.13154 9.48240 -2.69878 0.00019 0.00509 ( -0.08975 4.00000)
|
|
1.56012 8.02298 1.89353 -2.65335 -0.00229 -0.01029 ( -0.08959 4.00000)
|
|
1.52793 8.02298 6.94843 -2.65350 -0.00211 0.01036 ( -0.08959 4.00000)
|
|
4.65207 0.89144 4.42750 -2.69868 0.00004 -0.00501 ( -0.08975 4.00000)
|
|
4.61208 4.45721 9.48240 -2.69882 0.00026 0.00500 ( -0.08975 4.00000)
|
|
3.10414 0.00000 1.89353 -2.65343 -0.00232 -0.01039 ( -0.08959 4.00000)
|
|
3.07196 0.00000 6.94843 -2.65344 -0.00227 0.01029 ( -0.08959 4.00000)
|
|
3.10805 3.56576 4.42750 -2.69866 0.00010 -0.00503 ( -0.08975 4.00000)
|
|
3.06805 1.78289 9.48240 -2.69876 0.00020 0.00510 ( -0.08975 4.00000)
|
|
4.64817 2.67433 1.89353 -2.65348 -0.00228 -0.01022 ( -0.08959 4.00000)
|
|
4.61598 2.67433 6.94843 -2.65351 -0.00210 0.01039 ( -0.08959 4.00000)
|
|
4.65207 6.24009 4.42750 -2.69868 0.00040 -0.00510 ( -0.08975 4.00000)
|
|
4.61208 9.80586 9.48240 -2.69876 0.00018 0.00506 ( -0.08975 4.00000)
|
|
3.10414 5.34865 1.89353 -2.65341 -0.00225 -0.01027 ( -0.08959 4.00000)
|
|
3.07196 5.34865 6.94843 -2.65354 -0.00220 0.01038 ( -0.08959 4.00000)
|
|
3.10805 8.91441 4.42750 -2.69870 0.00037 -0.00513 ( -0.08975 4.00000)
|
|
3.06805 7.13154 9.48240 -2.69882 0.00027 0.00507 ( -0.08975 4.00000)
|
|
4.64817 8.02298 1.89353 -2.65342 -0.00226 -0.01039 ( -0.08959 4.00000)
|
|
4.61598 8.02298 6.94843 -2.65349 -0.00233 0.01026 ( -0.08959 4.00000)
|
|
7.74012 0.89144 4.42750 -2.69867 0.00037 -0.00511 ( -0.08975 4.00000)
|
|
7.70013 4.45721 9.48240 -2.69878 0.00017 0.00507 ( -0.08975 4.00000)
|
|
6.19219 0.00000 1.89353 -2.65341 -0.00226 -0.01033 ( -0.08959 4.00000)
|
|
6.16001 0.00000 6.94843 -2.65355 -0.00216 0.01039 ( -0.08959 4.00000)
|
|
6.19610 3.56576 4.42750 -2.69868 0.00037 -0.00515 ( -0.08975 4.00000)
|
|
6.15610 1.78289 9.48240 -2.69878 0.00026 0.00501 ( -0.08975 4.00000)
|
|
7.73622 2.67433 1.89353 -2.65347 -0.00223 -0.01027 ( -0.08959 4.00000)
|
|
7.70403 2.67433 6.94843 -2.65344 -0.00231 0.01027 ( -0.08959 4.00000)
|
|
7.74012 6.24009 4.42750 -2.69864 0.00011 -0.00503 ( -0.08975 4.00000)
|
|
7.70013 9.80586 9.48240 -2.69880 0.00024 0.00505 ( -0.08975 4.00000)
|
|
6.19219 5.34865 1.89353 -2.65347 -0.00235 -0.01038 ( -0.08959 4.00000)
|
|
6.16001 5.34865 6.94843 -2.65344 -0.00235 0.01026 ( -0.08959 4.00000)
|
|
6.19610 8.91441 4.42750 -2.69872 0.00015 -0.00499 ( -0.08975 4.00000)
|
|
6.15610 7.13154 9.48240 -2.69877 0.00024 0.00505 ( -0.08975 4.00000)
|
|
7.73622 8.02298 1.89353 -2.65342 -0.00224 -0.01024 ( -0.08959 4.00000)
|
|
7.70403 8.02298 6.94843 -2.65346 -0.00217 0.01034 ( -0.08959 4.00000)
|
|
10.82817 0.89144 4.42750 -2.69866 0.00013 -0.00498 ( -0.08975 4.00000)
|
|
10.78818 4.45721 9.48240 -2.69884 0.00020 0.00507 ( -0.08975 4.00000)
|
|
9.28024 0.00000 1.89353 -2.65342 -0.00230 -0.01040 ( -0.08959 4.00000)
|
|
9.24806 0.00000 6.94843 -2.65348 -0.00231 0.01028 ( -0.08959 4.00000)
|
|
9.28415 3.56576 4.42750 -2.69872 0.00009 -0.00499 ( -0.08975 4.00000)
|
|
9.24415 1.78289 9.48240 -2.69878 0.00017 0.00512 ( -0.08975 4.00000)
|
|
10.82427 2.67433 1.89353 -2.65343 -0.00226 -0.01027 ( -0.08959 4.00000)
|
|
10.79208 2.67433 6.94843 -2.65344 -0.00211 0.01038 ( -0.08959 4.00000)
|
|
10.82817 6.24009 4.42750 -2.69864 0.00037 -0.00510 ( -0.08975 4.00000)
|
|
10.78818 9.80586 9.48240 -2.69875 0.00018 0.00508 ( -0.08975 4.00000)
|
|
9.28024 5.34865 1.89353 -2.65344 -0.00222 -0.01027 ( -0.08959 4.00000)
|
|
9.24806 5.34865 6.94843 -2.65348 -0.00224 0.01036 ( -0.08959 4.00000)
|
|
9.28415 8.91441 4.42750 -2.69871 0.00035 -0.00512 ( -0.08975 4.00000)
|
|
9.24415 7.13154 9.48240 -2.69884 0.00023 0.00504 ( -0.08975 4.00000)
|
|
10.82427 8.02298 1.89353 -2.65342 -0.00232 -0.01037 ( -0.08959 4.00000)
|
|
10.79208 8.02298 6.94843 -2.65347 -0.00233 0.01027 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.09348 -0.00042 0.00026
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6503: real time 4.6556
|
|
HAMIL1: cpu time 6.3247: real time 6.3345
|
|
LRDIAG: cpu time 3.4452: real time 3.4484
|
|
LRDIIS: cpu time 15.7570: real time 15.7791
|
|
LRDIAG: cpu time 4.2430: real time 4.2468
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.4203: real time 34.4646
|
|
|
|
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 = -22.47506027
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47506027 eV
|
|
|
|
energy without entropy = -22.47506027
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7917: real time 3.7974
|
|
HAMIL1: cpu time 6.1938: real time 6.2032
|
|
LRDIAG: cpu time 3.3711: real time 3.3747
|
|
LRDIIS: cpu time 13.9061: real time 13.9287
|
|
LRDIAG: cpu time 3.8252: real time 3.8288
|
|
MIXING: cpu time 0.0590: real time 0.0592
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.7788: real time 33.8270
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69589E+00 rms(broyden)= 0.69559E+00
|
|
rms(prec ) = 0.82014E+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 = -23.06364702
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06364702 eV
|
|
|
|
energy without entropy = -23.06364702
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2598: real time 4.2664
|
|
HAMIL1: cpu time 6.8816: real time 6.8894
|
|
LRDIAG: cpu time 4.1711: real time 4.1752
|
|
LRDIIS: cpu time 14.1582: real time 14.1804
|
|
LRDIAG: cpu time 3.1036: real time 3.1051
|
|
MIXING: cpu time 0.0613: real time 0.0614
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.2758: real time 35.3205
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41082E+00 rms(broyden)= 0.41080E+00
|
|
rms(prec ) = 0.47804E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3588
|
|
2.3588
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43842099
|
|
-V(xc)+E(xc) XCENC = 0.25266726
|
|
PAW double counting = 1.95191004 -1.94974949
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.22963515
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41322833 eV
|
|
|
|
energy without entropy = -22.41322833
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7729: real time 3.7781
|
|
HAMIL1: cpu time 6.2625: real time 6.2717
|
|
LRDIAG: cpu time 3.9498: real time 3.9527
|
|
LRDIIS: cpu time 14.1469: real time 14.1681
|
|
LRDIAG: cpu time 2.8384: real time 2.8408
|
|
MIXING: cpu time 0.0559: real time 0.0560
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.4532: real time 33.4963
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64040E-01 rms(broyden)= 0.64034E-01
|
|
rms(prec ) = 0.72746E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2190
|
|
2.0586 2.3795
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33003697
|
|
-V(xc)+E(xc) XCENC = 1.41718415
|
|
PAW double counting = 10.44838519 -10.43505338
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.42339415
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.32291516 eV
|
|
|
|
energy without entropy = -22.32291516
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8242: real time 3.8297
|
|
HAMIL1: cpu time 6.2369: real time 6.2472
|
|
LRDIAG: cpu time 3.4128: real time 3.4162
|
|
LRDIIS: cpu time 14.2601: real time 14.2814
|
|
LRDIAG: cpu time 2.6950: real time 2.6969
|
|
MIXING: cpu time 0.0611: real time 0.0613
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.0952: real time 33.1403
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76735E-02 rms(broyden)= 0.76717E-02
|
|
rms(prec ) = 0.83760E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0148
|
|
1.4758 2.4668 2.1019
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40619573
|
|
-V(xc)+E(xc) XCENC = 1.54847432
|
|
PAW double counting = 10.35378003 -10.33828903
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51654728
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35877769 eV
|
|
|
|
energy without entropy = -22.35877769
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7647: real time 3.7707
|
|
HAMIL1: cpu time 6.1780: real time 6.1885
|
|
LRDIAG: cpu time 3.3795: real time 3.3831
|
|
LRDIIS: cpu time 14.5429: real time 14.5619
|
|
LRDIAG: cpu time 3.3779: real time 3.3809
|
|
MIXING: cpu time 0.0563: real time 0.0563
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.4509: real time 34.4958
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37142E-02 rms(broyden)= 0.37136E-02
|
|
rms(prec ) = 0.39911E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1108
|
|
1.0515 3.0204 1.8673 2.5041
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41831942
|
|
-V(xc)+E(xc) XCENC = 1.56201686
|
|
PAW double counting = 10.14890820 -10.13345939
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52297912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36383286 eV
|
|
|
|
energy without entropy = -22.36383286
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1242: real time 4.1302
|
|
HAMIL1: cpu time 6.7576: real time 6.7686
|
|
LRDIAG: cpu time 3.4303: real time 3.4337
|
|
LRDIIS: cpu time 14.5235: real time 14.5436
|
|
LRDIAG: cpu time 3.3875: real time 3.3898
|
|
MIXING: cpu time 0.0447: real time 0.0448
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.0353: real time 36.0804
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75462E-03 rms(broyden)= 0.75438E-03
|
|
rms(prec ) = 0.89093E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8671
|
|
2.8307 2.4335 1.9783 0.9345 1.1583
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42186423
|
|
-V(xc)+E(xc) XCENC = 1.56853678
|
|
PAW double counting = 9.94803578 -9.93268217
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52930469
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36727854 eV
|
|
|
|
energy without entropy = -22.36727854
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7596: real time 3.7639
|
|
HAMIL1: cpu time 7.2709: real time 7.2789
|
|
LRDIAG: cpu time 3.3774: real time 3.3805
|
|
LRDIIS: cpu time 14.8162: real time 14.8382
|
|
LRDIAG: cpu time 3.0989: real time 3.1019
|
|
MIXING: cpu time 0.0326: real time 0.0327
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.9937: real time 35.0367
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20801E-03 rms(broyden)= 0.20788E-03
|
|
rms(prec ) = 0.24313E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8658
|
|
2.9028 2.4542 1.9419 1.9419 0.9769 0.9769
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42454769
|
|
-V(xc)+E(xc) XCENC = 1.56926936
|
|
PAW double counting = 9.97286267 -9.95750059
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52721789
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36713415 eV
|
|
|
|
energy without entropy = -22.36713415
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8356: real time 3.8413
|
|
HAMIL1: cpu time 6.2356: real time 6.2463
|
|
LRDIAG: cpu time 3.3379: real time 3.3415
|
|
LRDIIS: cpu time 15.2420: real time 15.2661
|
|
LRDIAG: cpu time 3.0783: real time 3.0810
|
|
MIXING: cpu time 0.0477: real time 0.0479
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.3984: real time 34.4482
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.49339E-04 rms(broyden)= 0.49314E-04
|
|
rms(prec ) = 0.53743E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8238
|
|
2.8841 2.4990 2.3158 1.9151 1.2010 1.0217 0.9299
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42412020
|
|
-V(xc)+E(xc) XCENC = 1.56924107
|
|
PAW double counting = 9.97372373 -9.95835306
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52769195
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36720041 eV
|
|
|
|
energy without entropy = -22.36720041
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.4439: real time 3.4480
|
|
HAMIL1: cpu time 6.2179: real time 6.2277
|
|
LRDIAG: cpu time 3.4270: real time 3.4308
|
|
LRDIIS: cpu time 16.5922: real time 16.6167
|
|
LRDIAG: cpu time 3.1067: real time 3.1097
|
|
MIXING: cpu time 0.0438: real time 0.0439
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.4750: real time 35.5231
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19801E-04 rms(broyden)= 0.19797E-04
|
|
rms(prec ) = 0.21477E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8248
|
|
2.9155 2.5717 2.4574 2.0147 1.6740 1.0470 0.9592 0.9592
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42411804
|
|
-V(xc)+E(xc) XCENC = 1.56921946
|
|
PAW double counting = 9.97467801 -9.95930667
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52767681
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36720406 eV
|
|
|
|
energy without entropy = -22.36720406
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7889: real time 3.7940
|
|
HAMIL1: cpu time 6.2642: real time 6.2740
|
|
LRDIAG: cpu time 3.3924: real time 3.3960
|
|
LRDIIS: cpu time 17.5530: real time 17.5767
|
|
LRDIAG: cpu time 3.1043: real time 3.1070
|
|
MIXING: cpu time 0.0459: real time 0.0460
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.7828: real time 36.8303
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76244E-05 rms(broyden)= 0.76233E-05
|
|
rms(prec ) = 0.90985E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7945
|
|
2.9235 2.7304 2.4449 2.0971 1.9159 1.1544 1.0401 0.9580 0.8860
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42410329
|
|
-V(xc)+E(xc) XCENC = 1.56922713
|
|
PAW double counting = 9.97563460 -9.96026206
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52770325
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36720688 eV
|
|
|
|
energy without entropy = -22.36720688
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7986: real time 3.8043
|
|
HAMIL1: cpu time 6.2212: real time 6.2321
|
|
LRDIAG: cpu time 3.3747: real time 3.3780
|
|
LRDIIS: cpu time 17.7492: real time 17.7777
|
|
LRDIAG: cpu time 3.0908: real time 3.0946
|
|
MIXING: cpu time 0.0498: real time 0.0500
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.9403: real time 36.9958
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12469E-05 rms(broyden)= 0.12455E-05
|
|
rms(prec ) = 0.13402E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7355
|
|
2.9267 2.6979 2.4393 2.1598 1.8871 1.2095 1.2095 0.9521 0.9521 0.9214
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42410990
|
|
-V(xc)+E(xc) XCENC = 1.56922596
|
|
PAW double counting = 9.97568704 -9.96031472
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52769545
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36720708 eV
|
|
|
|
energy without entropy = -22.36720708
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.8120: real time 3.8187
|
|
HAMIL1: cpu time 6.2237: real time 6.2329
|
|
LRDIAG: cpu time 3.3496: real time 3.3542
|
|
LRDIIS: cpu time 18.2713: real time 18.3007
|
|
LRDIAG: cpu time 3.3952: real time 3.3995
|
|
MIXING: cpu time 0.1113: real time 0.1118
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.6951: real time 37.7526
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10993E-05 rms(broyden)= 0.10993E-05
|
|
rms(prec ) = 0.12946E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6893
|
|
2.9368 2.7144 2.4399 2.2265 1.8855 1.5775 1.1712 0.9775 0.9775 0.9442
|
|
0.7309
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42411005
|
|
-V(xc)+E(xc) XCENC = 1.56922643
|
|
PAW double counting = 9.97569753 -9.96032523
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52769586
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36720718 eV
|
|
|
|
energy without entropy = -22.36720718
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.4500: real time 3.4559
|
|
HAMIL1: cpu time 6.2566: real time 6.2660
|
|
LRDIAG: cpu time 3.4577: real time 3.4613
|
|
LRDIIS: cpu time 18.7557: real time 18.7845
|
|
LRDIAG: cpu time 3.9340: real time 3.9367
|
|
MIXING: cpu time 0.0699: real time 0.0700
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.5122: real time 38.5657
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.42700E-06 rms(broyden)= 0.42688E-06
|
|
rms(prec ) = 0.47689E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6426
|
|
2.9409 2.7275 2.4502 2.2746 1.8767 1.7653 1.1946 1.0098 1.0098 0.9580
|
|
0.7997 0.7042
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42411130
|
|
-V(xc)+E(xc) XCENC = 1.56922666
|
|
PAW double counting = 9.97570251 -9.96033024
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52769481
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36720718 eV
|
|
|
|
energy without entropy = -22.36720718
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.018 44.336 -0.000
|
|
dielectric tensor component 2 : 0.002 7.006 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0147: real time 0.0148
|
|
FORNL : cpu time 5.7815: real time 5.7828
|
|
STRESS: cpu time 12.7962: real time 12.8132
|
|
FORCOR: cpu time 0.0385: real time 0.0385
|
|
OFIELD: cpu time 0.0108: real time 0.0109
|
|
FORLOC: cpu time 0.0150: real time 0.0150
|
|
FORNL : cpu time 5.7954: real time 5.7992
|
|
STRESS: cpu time 12.9768: real time 12.9963
|
|
FORCOR: cpu time 0.0392: real time 0.0393
|
|
OFIELD: cpu time 0.0097: real time 0.0098
|
|
FORNLD: cpu time 755.6392: real time 756.3188
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
0.00014 0.00017 -0.23534 ( -0.00000 0.00000 -0.00679)
|
|
0.00027 -0.00008 48.57367 ( 0.00000 -0.00001 1.91272)
|
|
-0.23531 48.57369 0.00008 ( -0.00679 1.91272 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.00000 0.00000 -0.00282
|
|
0.00000 -0.00000 0.58257
|
|
-0.00282 0.58257 0.00000
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53664 0.89144 2.52649 0.00631 2.67137 0.00028 ( 0.21285 4.00000)
|
|
1.55141 4.45721 7.58139 0.00622 2.67138 -0.00020 ( 0.21285 4.00000)
|
|
0.00711 0.00000 10.10826 -0.00419 2.67912 0.00010 ( 0.21280 4.00000)
|
|
12.34509 0.00000 5.05336 -0.00419 2.67914 -0.00011 ( 0.21280 4.00000)
|
|
12.34481 3.56576 2.52649 0.00622 2.67137 0.00029 ( 0.21285 4.00000)
|
|
0.00739 1.78289 7.58139 0.00626 2.67131 -0.00024 ( 0.21285 4.00000)
|
|
1.55113 2.67433 10.10826 -0.00421 2.67920 0.00008 ( 0.21280 4.00000)
|
|
1.53692 2.67433 5.05336 -0.00425 2.67912 -0.00010 ( 0.21280 4.00000)
|
|
1.53664 6.24009 2.52649 0.00624 2.67138 0.00027 ( 0.21285 4.00000)
|
|
1.55141 9.80586 7.58139 0.00625 2.67136 -0.00027 ( 0.21285 4.00000)
|
|
0.00711 5.34865 10.10826 -0.00418 2.67910 0.00008 ( 0.21280 4.00000)
|
|
12.34509 5.34865 5.05336 -0.00422 2.67911 -0.00011 ( 0.21280 4.00000)
|
|
12.34481 8.91441 2.52649 0.00622 2.67137 0.00022 ( 0.21285 4.00000)
|
|
0.00739 7.13154 7.58139 0.00623 2.67135 -0.00024 ( 0.21285 4.00000)
|
|
1.55113 8.02298 10.10826 -0.00420 2.67906 0.00014 ( 0.21280 4.00000)
|
|
1.53692 8.02298 5.05336 -0.00419 2.67911 -0.00011 ( 0.21280 4.00000)
|
|
4.62469 0.89144 2.52649 0.00623 2.67136 0.00028 ( 0.21285 4.00000)
|
|
4.63946 4.45721 7.58139 0.00626 2.67137 -0.00015 ( 0.21285 4.00000)
|
|
3.09515 0.00000 10.10826 -0.00423 2.67912 0.00014 ( 0.21280 4.00000)
|
|
3.08095 0.00000 5.05336 -0.00420 2.67914 -0.00011 ( 0.21280 4.00000)
|
|
3.08066 3.56576 2.52649 0.00624 2.67135 0.00028 ( 0.21285 4.00000)
|
|
3.09544 1.78289 7.58139 0.00619 2.67130 -0.00022 ( 0.21285 4.00000)
|
|
4.63918 2.67433 10.10826 -0.00415 2.67922 0.00006 ( 0.21280 4.00000)
|
|
4.62497 2.67433 5.05336 -0.00421 2.67910 -0.00014 ( 0.21280 4.00000)
|
|
4.62469 6.24009 2.52649 0.00623 2.67138 0.00024 ( 0.21285 4.00000)
|
|
4.63946 9.80586 7.58139 0.00621 2.67132 -0.00024 ( 0.21285 4.00000)
|
|
3.09515 5.34865 10.10826 -0.00420 2.67911 0.00003 ( 0.21280 4.00000)
|
|
3.08095 5.34865 5.05336 -0.00419 2.67914 -0.00011 ( 0.21280 4.00000)
|
|
3.08066 8.91441 2.52649 0.00621 2.67133 0.00026 ( 0.21285 4.00000)
|
|
3.09544 7.13154 7.58139 0.00624 2.67140 -0.00024 ( 0.21285 4.00000)
|
|
4.63918 8.02298 10.10826 -0.00420 2.67907 0.00016 ( 0.21280 4.00000)
|
|
4.62497 8.02298 5.05336 -0.00423 2.67916 -0.00003 ( 0.21280 4.00000)
|
|
7.71274 0.89144 2.52649 0.00626 2.67138 0.00023 ( 0.21285 4.00000)
|
|
7.72751 4.45721 7.58139 0.00625 2.67135 -0.00020 ( 0.21285 4.00000)
|
|
6.18320 0.00000 10.10826 -0.00419 2.67912 0.00011 ( 0.21280 4.00000)
|
|
6.16900 0.00000 5.05336 -0.00422 2.67912 -0.00013 ( 0.21280 4.00000)
|
|
6.16871 3.56576 2.52649 0.00624 2.67132 0.00027 ( 0.21285 4.00000)
|
|
6.18349 1.78289 7.58139 0.00627 2.67133 -0.00021 ( 0.21285 4.00000)
|
|
7.72723 2.67433 10.10826 -0.00419 2.67917 0.00012 ( 0.21280 4.00000)
|
|
7.71302 2.67433 5.05336 -0.00420 2.67910 -0.00011 ( 0.21280 4.00000)
|
|
7.71274 6.24009 2.52649 0.00624 2.67136 0.00027 ( 0.21285 4.00000)
|
|
7.72751 9.80586 7.58139 0.00625 2.67135 -0.00026 ( 0.21285 4.00000)
|
|
6.18320 5.34865 10.10826 -0.00420 2.67912 0.00006 ( 0.21280 4.00000)
|
|
6.16900 5.34865 5.05336 -0.00420 2.67914 -0.00010 ( 0.21280 4.00000)
|
|
6.16871 8.91441 2.52649 0.00619 2.67140 0.00020 ( 0.21285 4.00000)
|
|
6.18349 7.13154 7.58139 0.00621 2.67140 -0.00019 ( 0.21285 4.00000)
|
|
7.72723 8.02298 10.10826 -0.00421 2.67909 0.00010 ( 0.21280 4.00000)
|
|
7.71302 8.02298 5.05336 -0.00416 2.67913 -0.00012 ( 0.21280 4.00000)
|
|
10.80079 0.89144 2.52649 0.00625 2.67138 0.00027 ( 0.21285 4.00000)
|
|
10.81556 4.45721 7.58139 0.00624 2.67142 -0.00017 ( 0.21285 4.00000)
|
|
9.27125 0.00000 10.10826 -0.00425 2.67916 0.00012 ( 0.21280 4.00000)
|
|
9.25705 0.00000 5.05336 -0.00422 2.67914 -0.00011 ( 0.21280 4.00000)
|
|
9.25676 3.56576 2.52649 0.00623 2.67136 0.00028 ( 0.21285 4.00000)
|
|
9.27154 1.78289 7.58139 0.00622 2.67132 -0.00023 ( 0.21285 4.00000)
|
|
10.81528 2.67433 10.10826 -0.00422 2.67922 0.00005 ( 0.21280 4.00000)
|
|
10.80107 2.67433 5.05336 -0.00420 2.67916 -0.00016 ( 0.21280 4.00000)
|
|
10.80079 6.24009 2.52649 0.00625 2.67136 0.00025 ( 0.21285 4.00000)
|
|
10.81556 9.80586 7.58139 0.00623 2.67134 -0.00031 ( 0.21285 4.00000)
|
|
9.27125 5.34865 10.10826 -0.00420 2.67913 0.00005 ( 0.21280 4.00000)
|
|
9.25705 5.34865 5.05336 -0.00417 2.67910 -0.00013 ( 0.21280 4.00000)
|
|
9.25676 8.91441 2.52649 0.00625 2.67133 0.00024 ( 0.21285 4.00000)
|
|
9.27154 7.13154 7.58139 0.00626 2.67137 -0.00024 ( 0.21285 4.00000)
|
|
10.81528 8.02298 10.10826 -0.00424 2.67904 0.00014 ( 0.21280 4.00000)
|
|
10.80107 8.02298 5.05336 -0.00421 2.67914 -0.00009 ( 0.21280 4.00000)
|
|
1.56402 0.89144 4.42750 0.00012 -2.69566 0.00009 ( -0.08975 4.00000)
|
|
1.52403 4.45721 9.48240 0.00014 -2.69561 -0.00006 ( -0.08975 4.00000)
|
|
0.01610 0.00000 1.89353 -0.00224 -2.65053 -0.00012 ( -0.08959 4.00000)
|
|
12.33610 0.00000 6.94843 -0.00223 -2.65068 0.00016 ( -0.08959 4.00000)
|
|
0.02000 3.56576 4.42750 0.00021 -2.69562 0.00018 ( -0.08975 4.00000)
|
|
12.33220 1.78289 9.48240 0.00024 -2.69569 -0.00014 ( -0.08975 4.00000)
|
|
1.56012 2.67433 1.89353 -0.00227 -2.65043 -0.00016 ( -0.08959 4.00000)
|
|
1.52793 2.67433 6.94843 -0.00220 -2.65067 0.00006 ( -0.08959 4.00000)
|
|
1.56402 6.24009 4.42750 0.00024 -2.69572 0.00015 ( -0.08975 4.00000)
|
|
1.52403 9.80586 9.48240 0.00026 -2.69569 -0.00004 ( -0.08975 4.00000)
|
|
0.01610 5.34865 1.89353 -0.00231 -2.65036 -0.00003 ( -0.08959 4.00000)
|
|
12.33610 5.34865 6.94843 -0.00223 -2.65064 0.00021 ( -0.08959 4.00000)
|
|
0.02000 8.91441 4.42750 0.00014 -2.69574 0.00010 ( -0.08975 4.00000)
|
|
12.33220 7.13154 9.48240 0.00013 -2.69571 -0.00008 ( -0.08975 4.00000)
|
|
1.56012 8.02298 1.89353 -0.00224 -2.65053 -0.00009 ( -0.08959 4.00000)
|
|
1.52793 8.02298 6.94843 -0.00220 -2.65064 0.00014 ( -0.08959 4.00000)
|
|
4.65207 0.89144 4.42750 0.00020 -2.69576 0.00010 ( -0.08975 4.00000)
|
|
4.61208 4.45721 9.48240 0.00027 -2.69579 -0.00001 ( -0.08975 4.00000)
|
|
3.10414 0.00000 1.89353 -0.00241 -2.65038 0.00003 ( -0.08959 4.00000)
|
|
3.07196 0.00000 6.94843 -0.00225 -2.65065 0.00015 ( -0.08959 4.00000)
|
|
3.10805 3.56576 4.42750 0.00020 -2.69577 0.00004 ( -0.08975 4.00000)
|
|
3.06805 1.78289 9.48240 0.00007 -2.69566 -0.00005 ( -0.08975 4.00000)
|
|
4.64817 2.67433 1.89353 -0.00221 -2.65065 -0.00016 ( -0.08959 4.00000)
|
|
4.61598 2.67433 6.94843 -0.00217 -2.65069 0.00017 ( -0.08959 4.00000)
|
|
4.65207 6.24009 4.42750 0.00016 -2.69572 0.00004 ( -0.08975 4.00000)
|
|
4.61208 9.80586 9.48240 0.00015 -2.69572 0.00001 ( -0.08975 4.00000)
|
|
3.10414 5.34865 1.89353 -0.00218 -2.65048 -0.00010 ( -0.08959 4.00000)
|
|
3.07196 5.34865 6.94843 -0.00218 -2.65070 0.00025 ( -0.08959 4.00000)
|
|
3.10805 8.91441 4.42750 0.00020 -2.69572 0.00011 ( -0.08975 4.00000)
|
|
3.06805 7.13154 9.48240 0.00024 -2.69582 -0.00009 ( -0.08975 4.00000)
|
|
4.64817 8.02298 1.89353 -0.00231 -2.65036 -0.00020 ( -0.08959 4.00000)
|
|
4.61598 8.02298 6.94843 -0.00225 -2.65059 0.00020 ( -0.08959 4.00000)
|
|
7.74012 0.89144 4.42750 0.00024 -2.69565 0.00010 ( -0.08975 4.00000)
|
|
7.70013 4.45721 9.48240 0.00015 -2.69565 -0.00005 ( -0.08975 4.00000)
|
|
6.19219 0.00000 1.89353 -0.00219 -2.65054 -0.00010 ( -0.08959 4.00000)
|
|
6.16001 0.00000 6.94843 -0.00222 -2.65063 0.00027 ( -0.08959 4.00000)
|
|
6.19610 3.56576 4.42750 0.00018 -2.69570 0.00014 ( -0.08975 4.00000)
|
|
6.15610 1.78289 9.48240 0.00021 -2.69571 -0.00004 ( -0.08975 4.00000)
|
|
7.73622 2.67433 1.89353 -0.00228 -2.65041 -0.00015 ( -0.08959 4.00000)
|
|
7.70403 2.67433 6.94843 -0.00217 -2.65070 0.00014 ( -0.08959 4.00000)
|
|
7.74012 6.24009 4.42750 0.00020 -2.69576 0.00016 ( -0.08975 4.00000)
|
|
7.70013 9.80586 9.48240 0.00024 -2.69575 0.00001 ( -0.08975 4.00000)
|
|
6.19219 5.34865 1.89353 -0.00230 -2.65039 -0.00005 ( -0.08959 4.00000)
|
|
6.16001 5.34865 6.94843 -0.00226 -2.65066 0.00017 ( -0.08959 4.00000)
|
|
6.19610 8.91441 4.42750 0.00016 -2.69572 0.00011 ( -0.08975 4.00000)
|
|
6.15610 7.13154 9.48240 0.00013 -2.69572 -0.00006 ( -0.08975 4.00000)
|
|
7.73622 8.02298 1.89353 -0.00218 -2.65059 -0.00012 ( -0.08959 4.00000)
|
|
7.70403 8.02298 6.94843 -0.00223 -2.65054 0.00020 ( -0.08959 4.00000)
|
|
10.82817 0.89144 4.42750 0.00021 -2.69570 0.00008 ( -0.08975 4.00000)
|
|
10.78818 4.45721 9.48240 0.00022 -2.69579 -0.00005 ( -0.08975 4.00000)
|
|
9.28024 0.00000 1.89353 -0.00233 -2.65036 -0.00006 ( -0.08959 4.00000)
|
|
9.24806 0.00000 6.94843 -0.00221 -2.65067 0.00013 ( -0.08959 4.00000)
|
|
9.28415 3.56576 4.42750 0.00021 -2.69574 0.00009 ( -0.08975 4.00000)
|
|
9.24415 1.78289 9.48240 0.00010 -2.69568 -0.00001 ( -0.08975 4.00000)
|
|
10.82427 2.67433 1.89353 -0.00217 -2.65054 -0.00021 ( -0.08959 4.00000)
|
|
10.79208 2.67433 6.94843 -0.00226 -2.65068 0.00011 ( -0.08959 4.00000)
|
|
10.82817 6.24009 4.42750 0.00014 -2.69572 0.00006 ( -0.08975 4.00000)
|
|
10.78818 9.80586 9.48240 0.00019 -2.69567 -0.00004 ( -0.08975 4.00000)
|
|
9.28024 5.34865 1.89353 -0.00222 -2.65056 -0.00009 ( -0.08959 4.00000)
|
|
9.24806 5.34865 6.94843 -0.00222 -2.65064 0.00020 ( -0.08959 4.00000)
|
|
9.28415 8.91441 4.42750 0.00020 -2.69568 0.00011 ( -0.08975 4.00000)
|
|
9.24415 7.13154 9.48240 0.00026 -2.69576 -0.00008 ( -0.08975 4.00000)
|
|
10.82427 8.02298 1.89353 -0.00234 -2.65035 -0.00018 ( -0.08959 4.00000)
|
|
10.79208 8.02298 6.94843 -0.00224 -2.65059 0.00016 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00061 0.13496 0.00206
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7022: real time 3.7048
|
|
HAMIL1: cpu time 6.0053: real time 6.0088
|
|
LRDIAG: cpu time 3.1377: real time 3.1373
|
|
LRDIIS: cpu time 15.3406: real time 15.3469
|
|
LRDIAG: cpu time 4.0324: real time 4.0315
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.2184: real time 32.2294
|
|
|
|
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 = -23.41640849
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41640849 eV
|
|
|
|
energy without entropy = -23.41640849
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.6840: real time 3.6855
|
|
HAMIL1: cpu time 6.0380: real time 6.0421
|
|
LRDIAG: cpu time 3.1801: real time 3.1802
|
|
LRDIIS: cpu time 13.5532: real time 13.5597
|
|
LRDIAG: cpu time 3.9683: real time 3.9677
|
|
MIXING: cpu time 0.0583: real time 0.0584
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.8420: real time 32.8529
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70085E+00 rms(broyden)= 0.70045E+00
|
|
rms(prec ) = 0.82271E+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 = -24.13834015
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13834015 eV
|
|
|
|
energy without entropy = -24.13834015
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0243: real time 4.0265
|
|
HAMIL1: cpu time 6.3199: real time 6.3217
|
|
LRDIAG: cpu time 3.1345: real time 3.1330
|
|
LRDIIS: cpu time 13.6900: real time 13.6946
|
|
LRDIAG: cpu time 2.7245: real time 2.7245
|
|
MIXING: cpu time 0.0378: real time 0.0378
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.2943: real time 32.3007
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41486E+00 rms(broyden)= 0.41484E+00
|
|
rms(prec ) = 0.48112E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3720
|
|
2.3720
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43528176
|
|
-V(xc)+E(xc) XCENC = 0.25516024
|
|
PAW double counting = 1.95370467 -1.95133026
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.33783294
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.51558005 eV
|
|
|
|
energy without entropy = -23.51558005
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.5916: real time 3.5935
|
|
HAMIL1: cpu time 6.0261: real time 6.0282
|
|
LRDIAG: cpu time 3.1654: real time 3.1652
|
|
LRDIIS: cpu time 13.8555: real time 13.8619
|
|
LRDIAG: cpu time 2.8949: real time 2.8942
|
|
MIXING: cpu time 0.0263: real time 0.0264
|
|
--------------------------------------------
|
|
LOOP: cpu time 31.9689: real time 31.9776
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62739E-01 rms(broyden)= 0.62735E-01
|
|
rms(prec ) = 0.71385E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1960
|
|
1.9955 2.3965
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33684943
|
|
-V(xc)+E(xc) XCENC = 1.44184337
|
|
PAW double counting = 10.67418627 -10.65955804
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.55323071
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43360855 eV
|
|
|
|
energy without entropy = -23.43360855
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.6437: real time 3.6480
|
|
HAMIL1: cpu time 6.0531: real time 6.0572
|
|
LRDIAG: cpu time 2.6183: real time 2.6179
|
|
LRDIIS: cpu time 13.9745: real time 13.9796
|
|
LRDIAG: cpu time 2.8620: real time 2.8604
|
|
MIXING: cpu time 0.0206: real time 0.0206
|
|
--------------------------------------------
|
|
LOOP: cpu time 31.4706: real time 31.4812
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.92315E-02 rms(broyden)= 0.92295E-02
|
|
rms(prec ) = 0.10225E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9990
|
|
1.4370 2.4394 2.1204
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41237279
|
|
-V(xc)+E(xc) XCENC = 1.56758223
|
|
PAW double counting = 10.74617984 -10.72942717
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.63847157
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46650946 eV
|
|
|
|
energy without entropy = -23.46650946
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.0557: real time 3.0570
|
|
HAMIL1: cpu time 6.0643: real time 6.0680
|
|
LRDIAG: cpu time 3.1724: real time 3.1712
|
|
LRDIIS: cpu time 14.4921: real time 14.4976
|
|
LRDIAG: cpu time 2.9602: real time 2.9580
|
|
MIXING: cpu time 0.0400: real time 0.0400
|
|
--------------------------------------------
|
|
LOOP: cpu time 32.2595: real time 32.2658
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37703E-02 rms(broyden)= 0.37695E-02
|
|
rms(prec ) = 0.40987E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9008
|
|
0.9972 2.4558 2.4558 1.6945
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42226950
|
|
-V(xc)+E(xc) XCENC = 1.58169617
|
|
PAW double counting = 10.54005284 -10.52330758
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64815987
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47198794 eV
|
|
|
|
energy without entropy = -23.47198794
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7238: real time 3.7247
|
|
HAMIL1: cpu time 6.2457: real time 6.2490
|
|
LRDIAG: cpu time 2.7258: real time 2.7263
|
|
LRDIIS: cpu time 15.0317: real time 15.0445
|
|
LRDIAG: cpu time 3.1914: real time 3.1904
|
|
MIXING: cpu time 0.0453: real time 0.0452
|
|
--------------------------------------------
|
|
LOOP: cpu time 33.6681: real time 33.6837
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12836E-02 rms(broyden)= 0.12834E-02
|
|
rms(prec ) = 0.14796E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8901
|
|
2.7837 2.4169 1.9805 0.9684 1.3010
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42553790
|
|
-V(xc)+E(xc) XCENC = 1.58643345
|
|
PAW double counting = 10.41646979 -10.39978564
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65185198
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47427229 eV
|
|
|
|
energy without entropy = -23.47427229
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9557: real time 3.9576
|
|
HAMIL1: cpu time 6.2551: real time 6.2616
|
|
LRDIAG: cpu time 3.2810: real time 3.2822
|
|
LRDIIS: cpu time 15.0008: real time 15.0094
|
|
LRDIAG: cpu time 3.1435: real time 3.1430
|
|
MIXING: cpu time 0.0490: real time 0.0491
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.3364: real time 34.3541
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18756E-03 rms(broyden)= 0.18738E-03
|
|
rms(prec ) = 0.21403E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7884
|
|
2.8687 2.4547 1.9301 1.3838 1.0466 1.0466
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42984621
|
|
-V(xc)+E(xc) XCENC = 1.58972193
|
|
PAW double counting = 10.37086060 -10.35420233
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65189164
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47535765 eV
|
|
|
|
energy without entropy = -23.47535765
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9984: real time 3.9999
|
|
HAMIL1: cpu time 6.4050: real time 6.4108
|
|
LRDIAG: cpu time 3.4368: real time 3.4367
|
|
LRDIIS: cpu time 15.4411: real time 15.4510
|
|
LRDIAG: cpu time 3.0352: real time 3.0346
|
|
MIXING: cpu time 0.0439: real time 0.0438
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.9186: real time 34.9351
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94660E-04 rms(broyden)= 0.94641E-04
|
|
rms(prec ) = 0.10247E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8042
|
|
2.8545 2.4012 2.2168 1.8515 1.2764 1.0842 0.9451
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42951534
|
|
-V(xc)+E(xc) XCENC = 1.58970956
|
|
PAW double counting = 10.36684145 -10.35018155
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65229251
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47543838 eV
|
|
|
|
energy without entropy = -23.47543838
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7958: real time 3.7982
|
|
HAMIL1: cpu time 6.2116: real time 6.2170
|
|
LRDIAG: cpu time 3.3412: real time 3.3416
|
|
LRDIIS: cpu time 16.4760: real time 16.4853
|
|
LRDIAG: cpu time 3.1689: real time 3.1680
|
|
MIXING: cpu time 0.0520: real time 0.0521
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.7330: real time 35.7483
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26955E-04 rms(broyden)= 0.26948E-04
|
|
rms(prec ) = 0.31528E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8068
|
|
2.9573 2.5473 2.3543 2.0258 1.2930 1.2930 0.9920 0.9920
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42965944
|
|
-V(xc)+E(xc) XCENC = 1.58976881
|
|
PAW double counting = 10.36981636 -10.35315282
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65221837
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47544546 eV
|
|
|
|
energy without entropy = -23.47544546
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9269: real time 3.9293
|
|
HAMIL1: cpu time 6.3849: real time 6.3911
|
|
LRDIAG: cpu time 3.2288: real time 3.2286
|
|
LRDIIS: cpu time 16.5993: real time 16.6107
|
|
LRDIAG: cpu time 2.5639: real time 2.5638
|
|
MIXING: cpu time 0.0477: real time 0.0476
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.5069: real time 35.5274
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15345E-04 rms(broyden)= 0.15343E-04
|
|
rms(prec ) = 0.18684E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7172
|
|
2.9390 2.6533 2.4251 1.9763 1.3908 1.2616 1.0626 0.9767 0.7696
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42958709
|
|
-V(xc)+E(xc) XCENC = 1.58975624
|
|
PAW double counting = 10.37024680 -10.35358215
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65228721
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47545342 eV
|
|
|
|
energy without entropy = -23.47545342
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9123: real time 3.9139
|
|
HAMIL1: cpu time 6.4915: real time 6.4976
|
|
LRDIAG: cpu time 3.5258: real time 3.5254
|
|
LRDIIS: cpu time 18.0128: real time 18.0202
|
|
LRDIAG: cpu time 2.9474: real time 2.9465
|
|
MIXING: cpu time 0.0497: real time 0.0496
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6715: real time 36.6853
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43485E-05 rms(broyden)= 0.43476E-05
|
|
rms(prec ) = 0.50020E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7454
|
|
2.9860 2.6613 2.4630 2.1704 1.8947 1.3309 0.9670 0.9670 1.0068 1.0068
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42960878
|
|
-V(xc)+E(xc) XCENC = 1.58975891
|
|
PAW double counting = 10.37047868 -10.35381414
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65226651
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47545183 eV
|
|
|
|
energy without entropy = -23.47545183
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.7410: real time 3.7428
|
|
HAMIL1: cpu time 6.2389: real time 6.2425
|
|
LRDIAG: cpu time 3.2544: real time 3.2532
|
|
LRDIIS: cpu time 18.6029: real time 18.6102
|
|
LRDIAG: cpu time 3.1472: real time 3.1453
|
|
MIXING: cpu time 0.0379: real time 0.0379
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.6018: real time 37.6104
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27334E-05 rms(broyden)= 0.27332E-05
|
|
rms(prec ) = 0.34349E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7069
|
|
3.0363 2.7565 2.4295 2.2698 1.9402 1.2993 1.2993 1.0180 1.0180 0.9506
|
|
0.7580
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42961569
|
|
-V(xc)+E(xc) XCENC = 1.58976164
|
|
PAW double counting = 10.37063843 -10.35397396
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65226252
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47545209 eV
|
|
|
|
energy without entropy = -23.47545209
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.1636: real time 3.1645
|
|
HAMIL1: cpu time 6.3980: real time 6.4019
|
|
LRDIAG: cpu time 3.2592: real time 3.2585
|
|
LRDIIS: cpu time 19.0674: real time 19.0796
|
|
LRDIAG: cpu time 2.9525: real time 2.9520
|
|
MIXING: cpu time 0.0754: real time 0.0756
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.1516: real time 37.1672
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.56686E-06 rms(broyden)= 0.56532E-06
|
|
rms(prec ) = 0.65922E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6615
|
|
3.0139 2.7765 2.3814 2.3814 1.9600 1.3692 1.2059 1.1229 1.1229 0.9595
|
|
0.8905 0.7541
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42961638
|
|
-V(xc)+E(xc) XCENC = 1.58976103
|
|
PAW double counting = 10.37063674 -10.35397232
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65226104
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47545198 eV
|
|
|
|
energy without entropy = -23.47545198
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.552
|
|
dielectric tensor component 3 : -0.000 -0.000 7.306
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0161: real time 0.0162
|
|
FORNL : cpu time 5.8216: real time 5.8290
|
|
STRESS: cpu time 13.6941: real time 13.7262
|
|
FORCOR: cpu time 0.0432: real time 0.0432
|
|
OFIELD: cpu time 0.0050: real time 0.0050
|
|
FORLOC: cpu time 0.0136: real time 0.0136
|
|
FORNL : cpu time 5.7744: real time 5.7750
|
|
STRESS: cpu time 13.2617: real time 13.2912
|
|
FORCOR: cpu time 0.0396: real time 0.0396
|
|
OFIELD: cpu time 0.0053: real time 0.0053
|
|
FORNLD: cpu time 863.9539: real time 865.4434
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.45953 -0.33171 -0.00010 ( 1.94629 -0.00674 -0.00000)
|
|
-0.33178 43.48612 -0.00179 ( -0.00674 1.94737 -0.00001)
|
|
-0.00006 -0.00185-81.61022 ( -0.00000 -0.00001 -3.82678)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52124 -0.00398 -0.00000
|
|
-0.00398 0.52156 -0.00002
|
|
-0.00000 -0.00002 -0.97880
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53664 0.89144 2.52649 0.00760 -0.00008 2.63003 ( 0.21285 4.00000)
|
|
1.55141 4.45721 7.58139 -0.00760 0.00006 2.62994 ( 0.21285 4.00000)
|
|
0.00711 0.00000 10.10826 0.01124 -0.00004 2.90887 ( 0.21280 4.00000)
|
|
12.34509 0.00000 5.05336 -0.01114 0.00013 2.90890 ( 0.21280 4.00000)
|
|
12.34481 3.56576 2.52649 0.00761 0.00004 2.62997 ( 0.21285 4.00000)
|
|
0.00739 1.78289 7.58139 -0.00762 0.00010 2.62994 ( 0.21285 4.00000)
|
|
1.55113 2.67433 10.10826 0.01124 -0.00003 2.90886 ( 0.21280 4.00000)
|
|
1.53692 2.67433 5.05336 -0.01122 0.00012 2.90888 ( 0.21280 4.00000)
|
|
1.53664 6.24009 2.52649 0.00758 -0.00004 2.62991 ( 0.21285 4.00000)
|
|
1.55141 9.80586 7.58139 -0.00754 0.00006 2.62993 ( 0.21285 4.00000)
|
|
0.00711 5.34865 10.10826 0.01118 -0.00012 2.90897 ( 0.21280 4.00000)
|
|
12.34509 5.34865 5.05336 -0.01123 -0.00000 2.90893 ( 0.21280 4.00000)
|
|
12.34481 8.91441 2.52649 0.00759 -0.00008 2.62986 ( 0.21285 4.00000)
|
|
0.00739 7.13154 7.58139 -0.00763 0.00001 2.63006 ( 0.21285 4.00000)
|
|
1.55113 8.02298 10.10826 0.01127 -0.00008 2.90890 ( 0.21280 4.00000)
|
|
1.53692 8.02298 5.05336 -0.01117 0.00014 2.90893 ( 0.21280 4.00000)
|
|
4.62469 0.89144 2.52649 0.00756 -0.00006 2.62994 ( 0.21285 4.00000)
|
|
4.63946 4.45721 7.58139 -0.00757 0.00008 2.62995 ( 0.21285 4.00000)
|
|
3.09515 0.00000 10.10826 0.01118 -0.00008 2.90887 ( 0.21280 4.00000)
|
|
3.08095 0.00000 5.05336 -0.01129 0.00009 2.90887 ( 0.21280 4.00000)
|
|
3.08066 3.56576 2.52649 0.00757 -0.00006 2.62997 ( 0.21285 4.00000)
|
|
3.09544 1.78289 7.58139 -0.00764 0.00009 2.62997 ( 0.21285 4.00000)
|
|
4.63918 2.67433 10.10826 0.01129 -0.00003 2.90883 ( 0.21280 4.00000)
|
|
4.62497 2.67433 5.05336 -0.01119 0.00011 2.90889 ( 0.21280 4.00000)
|
|
4.62469 6.24009 2.52649 0.00760 -0.00007 2.62998 ( 0.21285 4.00000)
|
|
4.63946 9.80586 7.58139 -0.00759 0.00005 2.62996 ( 0.21285 4.00000)
|
|
3.09515 5.34865 10.10826 0.01124 -0.00007 2.90889 ( 0.21280 4.00000)
|
|
3.08095 5.34865 5.05336 -0.01117 0.00005 2.90894 ( 0.21280 4.00000)
|
|
3.08066 8.91441 2.52649 0.00754 -0.00005 2.62995 ( 0.21285 4.00000)
|
|
3.09544 7.13154 7.58139 -0.00755 0.00003 2.62995 ( 0.21285 4.00000)
|
|
4.63918 8.02298 10.10826 0.01119 -0.00005 2.90894 ( 0.21280 4.00000)
|
|
4.62497 8.02298 5.05336 -0.01128 0.00006 2.90890 ( 0.21280 4.00000)
|
|
7.71274 0.89144 2.52649 0.00759 -0.00002 2.63000 ( 0.21285 4.00000)
|
|
7.72751 4.45721 7.58139 -0.00763 0.00004 2.62996 ( 0.21285 4.00000)
|
|
6.18320 0.00000 10.10826 0.01120 -0.00008 2.90886 ( 0.21280 4.00000)
|
|
6.16900 0.00000 5.05336 -0.01125 0.00015 2.90889 ( 0.21280 4.00000)
|
|
6.16871 3.56576 2.52649 0.00761 0.00000 2.62996 ( 0.21285 4.00000)
|
|
6.18349 1.78289 7.58139 -0.00759 0.00009 2.62997 ( 0.21285 4.00000)
|
|
7.72723 2.67433 10.10826 0.01120 -0.00006 2.90887 ( 0.21280 4.00000)
|
|
7.71302 2.67433 5.05336 -0.01127 0.00012 2.90887 ( 0.21280 4.00000)
|
|
7.71274 6.24009 2.52649 0.00756 -0.00005 2.62985 ( 0.21285 4.00000)
|
|
7.72751 9.80586 7.58139 -0.00752 0.00003 2.62994 ( 0.21285 4.00000)
|
|
6.18320 5.34865 10.10826 0.01120 -0.00011 2.90894 ( 0.21280 4.00000)
|
|
6.16900 5.34865 5.05336 -0.01128 0.00003 2.90891 ( 0.21280 4.00000)
|
|
6.16871 8.91441 2.52649 0.00755 -0.00009 2.62991 ( 0.21285 4.00000)
|
|
6.18349 7.13154 7.58139 -0.00764 0.00000 2.62999 ( 0.21285 4.00000)
|
|
7.72723 8.02298 10.10826 0.01130 -0.00002 2.90885 ( 0.21280 4.00000)
|
|
7.71302 8.02298 5.05336 -0.01117 0.00012 2.90890 ( 0.21280 4.00000)
|
|
10.80079 0.89144 2.52649 0.00759 -0.00004 2.62994 ( 0.21285 4.00000)
|
|
10.81556 4.45721 7.58139 -0.00750 0.00005 2.62995 ( 0.21285 4.00000)
|
|
9.27125 0.00000 10.10826 0.01118 -0.00008 2.90890 ( 0.21280 4.00000)
|
|
9.25705 0.00000 5.05336 -0.01125 0.00006 2.90889 ( 0.21280 4.00000)
|
|
9.25676 3.56576 2.52649 0.00759 -0.00001 2.62996 ( 0.21285 4.00000)
|
|
9.27154 1.78289 7.58139 -0.00761 0.00006 2.62994 ( 0.21285 4.00000)
|
|
10.81528 2.67433 10.10826 0.01130 0.00001 2.90885 ( 0.21280 4.00000)
|
|
10.80107 2.67433 5.05336 -0.01121 0.00013 2.90891 ( 0.21280 4.00000)
|
|
10.80079 6.24009 2.52649 0.00760 -0.00007 2.62994 ( 0.21285 4.00000)
|
|
10.81556 9.80586 7.58139 -0.00757 0.00006 2.62994 ( 0.21285 4.00000)
|
|
9.27125 5.34865 10.10826 0.01124 -0.00009 2.90890 ( 0.21280 4.00000)
|
|
9.25705 5.34865 5.05336 -0.01117 0.00005 2.90893 ( 0.21280 4.00000)
|
|
9.25676 8.91441 2.52649 0.00759 -0.00004 2.62993 ( 0.21285 4.00000)
|
|
9.27154 7.13154 7.58139 -0.00760 0.00006 2.63000 ( 0.21285 4.00000)
|
|
10.81528 8.02298 10.10826 0.01123 -0.00008 2.90890 ( 0.21280 4.00000)
|
|
10.80107 8.02298 5.05336 -0.01124 0.00003 2.90892 ( 0.21280 4.00000)
|
|
1.56402 0.89144 4.42750 -0.00919 -0.00022 -2.73189 ( -0.08975 4.00000)
|
|
1.52403 4.45721 9.48240 0.00916 0.00019 -2.73188 ( -0.08975 4.00000)
|
|
0.01610 0.00000 1.89353 -0.00589 -0.00014 -2.80432 ( -0.08959 4.00000)
|
|
12.33610 0.00000 6.94843 0.00590 0.00011 -2.80423 ( -0.08959 4.00000)
|
|
0.02000 3.56576 4.42750 -0.00916 -0.00011 -2.73182 ( -0.08975 4.00000)
|
|
12.33220 1.78289 9.48240 0.00906 0.00017 -2.73184 ( -0.08975 4.00000)
|
|
1.56012 2.67433 1.89353 -0.00582 -0.00002 -2.80417 ( -0.08959 4.00000)
|
|
1.52793 2.67433 6.94843 0.00585 0.00013 -2.80412 ( -0.08959 4.00000)
|
|
1.56402 6.24009 4.42750 -0.00917 -0.00019 -2.73182 ( -0.08975 4.00000)
|
|
1.52403 9.80586 9.48240 0.00917 0.00015 -2.73171 ( -0.08975 4.00000)
|
|
0.01610 5.34865 1.89353 -0.00579 -0.00004 -2.80413 ( -0.08959 4.00000)
|
|
12.33610 5.34865 6.94843 0.00580 0.00001 -2.80399 ( -0.08959 4.00000)
|
|
0.02000 8.91441 4.42750 -0.00913 -0.00015 -2.73193 ( -0.08975 4.00000)
|
|
12.33220 7.13154 9.48240 0.00910 0.00023 -2.73184 ( -0.08975 4.00000)
|
|
1.56012 8.02298 1.89353 -0.00584 -0.00010 -2.80417 ( -0.08959 4.00000)
|
|
1.52793 8.02298 6.94843 0.00593 0.00032 -2.80411 ( -0.08959 4.00000)
|
|
4.65207 0.89144 4.42750 -0.00906 -0.00016 -2.73185 ( -0.08975 4.00000)
|
|
4.61208 4.45721 9.48240 0.00919 0.00017 -2.73177 ( -0.08975 4.00000)
|
|
3.10414 0.00000 1.89353 -0.00586 -0.00000 -2.80416 ( -0.08959 4.00000)
|
|
3.07196 0.00000 6.94843 0.00577 -0.00001 -2.80422 ( -0.08959 4.00000)
|
|
3.10805 3.56576 4.42750 -0.00915 -0.00015 -2.73189 ( -0.08975 4.00000)
|
|
3.06805 1.78289 9.48240 0.00913 0.00030 -2.73199 ( -0.08975 4.00000)
|
|
4.64817 2.67433 1.89353 -0.00588 -0.00007 -2.80425 ( -0.08959 4.00000)
|
|
4.61598 2.67433 6.94843 0.00587 0.00025 -2.80435 ( -0.08959 4.00000)
|
|
4.65207 6.24009 4.42750 -0.00919 -0.00015 -2.73187 ( -0.08975 4.00000)
|
|
4.61208 9.80586 9.48240 0.00916 0.00018 -2.73182 ( -0.08975 4.00000)
|
|
3.10414 5.34865 1.89353 -0.00587 -0.00011 -2.80415 ( -0.08959 4.00000)
|
|
3.07196 5.34865 6.94843 0.00587 0.00014 -2.80415 ( -0.08959 4.00000)
|
|
3.10805 8.91441 4.42750 -0.00920 -0.00013 -2.73197 ( -0.08975 4.00000)
|
|
3.06805 7.13154 9.48240 0.00914 0.00018 -2.73173 ( -0.08975 4.00000)
|
|
4.64817 8.02298 1.89353 -0.00580 0.00004 -2.80413 ( -0.08959 4.00000)
|
|
4.61598 8.02298 6.94843 0.00575 0.00006 -2.80418 ( -0.08959 4.00000)
|
|
7.74012 0.89144 4.42750 -0.00920 -0.00012 -2.73199 ( -0.08975 4.00000)
|
|
7.70013 4.45721 9.48240 0.00912 0.00024 -2.73187 ( -0.08975 4.00000)
|
|
6.19219 0.00000 1.89353 -0.00590 -0.00013 -2.80428 ( -0.08959 4.00000)
|
|
6.16001 0.00000 6.94843 0.00578 0.00016 -2.80413 ( -0.08959 4.00000)
|
|
6.19610 3.56576 4.42750 -0.00913 -0.00016 -2.73195 ( -0.08975 4.00000)
|
|
6.15610 1.78289 9.48240 0.00913 0.00029 -2.73179 ( -0.08975 4.00000)
|
|
7.73622 2.67433 1.89353 -0.00579 0.00003 -2.80418 ( -0.08959 4.00000)
|
|
7.70403 2.67433 6.94843 0.00573 0.00014 -2.80416 ( -0.08959 4.00000)
|
|
7.74012 6.24009 4.42750 -0.00917 -0.00019 -2.73181 ( -0.08975 4.00000)
|
|
7.70013 9.80586 9.48240 0.00922 0.00007 -2.73175 ( -0.08975 4.00000)
|
|
6.19219 5.34865 1.89353 -0.00578 -0.00002 -2.80404 ( -0.08959 4.00000)
|
|
6.16001 5.34865 6.94843 0.00575 0.00003 -2.80405 ( -0.08959 4.00000)
|
|
6.19610 8.91441 4.42750 -0.00917 -0.00011 -2.73191 ( -0.08975 4.00000)
|
|
6.15610 7.13154 9.48240 0.00916 0.00018 -2.73184 ( -0.08975 4.00000)
|
|
7.73622 8.02298 1.89353 -0.00582 -0.00005 -2.80421 ( -0.08959 4.00000)
|
|
7.70403 8.02298 6.94843 0.00593 0.00029 -2.80423 ( -0.08959 4.00000)
|
|
10.82817 0.89144 4.42750 -0.00914 -0.00019 -2.73186 ( -0.08975 4.00000)
|
|
10.78818 4.45721 9.48240 0.00920 0.00007 -2.73169 ( -0.08975 4.00000)
|
|
9.28024 0.00000 1.89353 -0.00579 0.00002 -2.80426 ( -0.08959 4.00000)
|
|
9.24806 0.00000 6.94843 0.00570 0.00004 -2.80423 ( -0.08959 4.00000)
|
|
9.28415 3.56576 4.42750 -0.00904 -0.00013 -2.73181 ( -0.08975 4.00000)
|
|
9.24415 1.78289 9.48240 0.00912 0.00025 -2.73197 ( -0.08975 4.00000)
|
|
10.82427 2.67433 1.89353 -0.00582 -0.00002 -2.80415 ( -0.08959 4.00000)
|
|
10.79208 2.67433 6.94843 0.00589 0.00018 -2.80431 ( -0.08959 4.00000)
|
|
10.82817 6.24009 4.42750 -0.00919 -0.00015 -2.73189 ( -0.08975 4.00000)
|
|
10.78818 9.80586 9.48240 0.00918 0.00020 -2.73190 ( -0.08975 4.00000)
|
|
9.28024 5.34865 1.89353 -0.00585 -0.00013 -2.80418 ( -0.08959 4.00000)
|
|
9.24806 5.34865 6.94843 0.00584 0.00009 -2.80401 ( -0.08959 4.00000)
|
|
9.28415 8.91441 4.42750 -0.00920 -0.00012 -2.73197 ( -0.08975 4.00000)
|
|
9.24415 7.13154 9.48240 0.00907 0.00024 -2.73186 ( -0.08975 4.00000)
|
|
10.82427 8.02298 1.89353 -0.00582 -0.00004 -2.80415 ( -0.08959 4.00000)
|
|
10.79208 8.02298 6.94843 0.00586 0.00003 -2.80412 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00018 0.00243 0.09014
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.015281 0.002384 -0.000000
|
|
0.002373 7.005685 -0.000044
|
|
-0.000004 -0.000028 7.305800
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.015281 0.002384 -0.000000
|
|
0.002373 7.005685 -0.000044
|
|
-0.000004 -0.000028 7.305800
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00102 0.00061 0.00063 0.00027 -0.23458 48.66952
|
|
y 0.00014 -0.00008 0.00008 0.00027 48.57369 -0.23534
|
|
z 43.45953 43.48612 -81.61022 -0.33178 -0.00185 -0.00010
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00001 0.00001 0.00001 0.00000 -0.00281 0.58372
|
|
y 0.00000 -0.00000 0.00000 0.00000 0.58257 -0.00282
|
|
z 0.52124 0.52156 -0.97880 -0.00398 -0.00002 -0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.67259 0.00623 0.00006
|
|
2 0.00632 2.67032 0.00026
|
|
3 0.00761 -0.00010 2.62932
|
|
ion 2
|
|
1 2.67258 0.00626 -0.00011
|
|
2 0.00623 2.67032 -0.00022
|
|
3 -0.00760 0.00004 2.62923
|
|
ion 3
|
|
1 2.68110 -0.00424 -0.01597
|
|
2 -0.00419 2.67807 0.00008
|
|
3 0.01124 -0.00006 2.90817
|
|
ion 4
|
|
1 2.68098 -0.00424 0.01593
|
|
2 -0.00419 2.67808 -0.00013
|
|
3 -0.01114 0.00011 2.90820
|
|
ion 5
|
|
1 2.67264 0.00625 0.00011
|
|
2 0.00623 2.67032 0.00028
|
|
3 0.00761 0.00002 2.62927
|
|
ion 6
|
|
1 2.67258 0.00627 -0.00009
|
|
2 0.00627 2.67026 -0.00026
|
|
3 -0.00761 0.00008 2.62923
|
|
ion 7
|
|
1 2.68106 -0.00418 -0.01593
|
|
2 -0.00421 2.67814 0.00007
|
|
3 0.01124 -0.00005 2.90816
|
|
ion 8
|
|
1 2.68119 -0.00423 0.01596
|
|
2 -0.00424 2.67807 -0.00011
|
|
3 -0.01122 0.00010 2.90818
|
|
ion 9
|
|
1 2.67258 0.00631 0.00011
|
|
2 0.00625 2.67033 0.00025
|
|
3 0.00759 -0.00006 2.62921
|
|
ion 10
|
|
1 2.67259 0.00624 -0.00011
|
|
2 0.00626 2.67030 -0.00029
|
|
3 -0.00754 0.00004 2.62922
|
|
ion 11
|
|
1 2.68107 -0.00422 -0.01588
|
|
2 -0.00418 2.67805 0.00006
|
|
3 0.01118 -0.00014 2.90826
|
|
ion 12
|
|
1 2.68118 -0.00423 0.01595
|
|
2 -0.00422 2.67806 -0.00012
|
|
3 -0.01123 -0.00002 2.90823
|
|
ion 13
|
|
1 2.67256 0.00624 0.00015
|
|
2 0.00622 2.67031 0.00021
|
|
3 0.00759 -0.00010 2.62916
|
|
ion 14
|
|
1 2.67256 0.00627 -0.00009
|
|
2 0.00623 2.67030 -0.00026
|
|
3 -0.00763 -0.00001 2.62935
|
|
ion 15
|
|
1 2.68108 -0.00421 -0.01596
|
|
2 -0.00420 2.67800 0.00013
|
|
3 0.01128 -0.00010 2.90820
|
|
ion 16
|
|
1 2.68099 -0.00424 0.01590
|
|
2 -0.00418 2.67806 -0.00013
|
|
3 -0.01117 0.00012 2.90823
|
|
ion 17
|
|
1 2.67254 0.00624 0.00017
|
|
2 0.00623 2.67031 0.00026
|
|
3 0.00756 -0.00008 2.62923
|
|
ion 18
|
|
1 2.67260 0.00626 -0.00013
|
|
2 0.00626 2.67031 -0.00017
|
|
3 -0.00757 0.00006 2.62924
|
|
ion 19
|
|
1 2.68107 -0.00420 -0.01588
|
|
2 -0.00422 2.67806 0.00012
|
|
3 0.01118 -0.00010 2.90817
|
|
ion 20
|
|
1 2.68117 -0.00423 0.01597
|
|
2 -0.00420 2.67809 -0.00012
|
|
3 -0.01128 0.00007 2.90817
|
|
ion 21
|
|
1 2.67259 0.00627 0.00016
|
|
2 0.00624 2.67030 0.00026
|
|
3 0.00757 -0.00007 2.62926
|
|
ion 22
|
|
1 2.67253 0.00623 -0.00010
|
|
2 0.00620 2.67025 -0.00024
|
|
3 -0.00764 0.00007 2.62927
|
|
ion 23
|
|
1 2.68105 -0.00428 -0.01598
|
|
2 -0.00415 2.67817 0.00005
|
|
3 0.01129 -0.00005 2.90813
|
|
ion 24
|
|
1 2.68098 -0.00421 0.01592
|
|
2 -0.00421 2.67805 -0.00016
|
|
3 -0.01119 0.00009 2.90819
|
|
ion 25
|
|
1 2.67258 0.00623 0.00009
|
|
2 0.00623 2.67033 0.00022
|
|
3 0.00760 -0.00009 2.62928
|
|
ion 26
|
|
1 2.67251 0.00626 -0.00012
|
|
2 0.00622 2.67026 -0.00026
|
|
3 -0.00759 0.00003 2.62926
|
|
ion 27
|
|
1 2.68106 -0.00426 -0.01592
|
|
2 -0.00419 2.67806 0.00001
|
|
3 0.01124 -0.00009 2.90818
|
|
ion 28
|
|
1 2.68099 -0.00423 0.01593
|
|
2 -0.00418 2.67809 -0.00012
|
|
3 -0.01117 0.00003 2.90823
|
|
ion 29
|
|
1 2.67257 0.00625 0.00004
|
|
2 0.00622 2.67027 0.00024
|
|
3 0.00754 -0.00007 2.62925
|
|
ion 30
|
|
1 2.67261 0.00622 -0.00009
|
|
2 0.00625 2.67035 -0.00026
|
|
3 -0.00755 0.00001 2.62924
|
|
ion 31
|
|
1 2.68109 -0.00418 -0.01590
|
|
2 -0.00419 2.67802 0.00015
|
|
3 0.01119 -0.00007 2.90823
|
|
ion 32
|
|
1 2.68116 -0.00420 0.01596
|
|
2 -0.00422 2.67811 -0.00005
|
|
3 -0.01127 0.00004 2.90819
|
|
ion 33
|
|
1 2.67260 0.00618 0.00011
|
|
2 0.00626 2.67032 0.00021
|
|
3 0.00759 -0.00004 2.62930
|
|
ion 34
|
|
1 2.67254 0.00625 -0.00016
|
|
2 0.00626 2.67029 -0.00021
|
|
3 -0.00763 0.00002 2.62925
|
|
ion 35
|
|
1 2.68107 -0.00426 -0.01598
|
|
2 -0.00419 2.67806 0.00010
|
|
3 0.01121 -0.00010 2.90815
|
|
ion 36
|
|
1 2.68099 -0.00425 0.01591
|
|
2 -0.00422 2.67807 -0.00014
|
|
3 -0.01125 0.00013 2.90819
|
|
ion 37
|
|
1 2.67258 0.00623 0.00011
|
|
2 0.00624 2.67027 0.00025
|
|
3 0.00761 -0.00002 2.62925
|
|
ion 38
|
|
1 2.67256 0.00625 -0.00010
|
|
2 0.00627 2.67028 -0.00023
|
|
3 -0.00759 0.00008 2.62926
|
|
ion 39
|
|
1 2.68108 -0.00421 -0.01595
|
|
2 -0.00418 2.67812 0.00010
|
|
3 0.01120 -0.00007 2.90817
|
|
ion 40
|
|
1 2.68118 -0.00422 0.01594
|
|
2 -0.00419 2.67805 -0.00012
|
|
3 -0.01127 0.00011 2.90817
|
|
ion 41
|
|
1 2.67260 0.00624 0.00018
|
|
2 0.00624 2.67031 0.00025
|
|
3 0.00756 -0.00006 2.62915
|
|
ion 42
|
|
1 2.67263 0.00628 -0.00010
|
|
2 0.00625 2.67030 -0.00028
|
|
3 -0.00752 0.00001 2.62924
|
|
ion 43
|
|
1 2.68106 -0.00423 -0.01588
|
|
2 -0.00420 2.67807 0.00004
|
|
3 0.01120 -0.00013 2.90823
|
|
ion 44
|
|
1 2.68118 -0.00422 0.01595
|
|
2 -0.00419 2.67808 -0.00011
|
|
3 -0.01127 0.00001 2.90821
|
|
ion 45
|
|
1 2.67255 0.00629 0.00017
|
|
2 0.00619 2.67035 0.00018
|
|
3 0.00755 -0.00011 2.62920
|
|
ion 46
|
|
1 2.67252 0.00624 -0.00011
|
|
2 0.00621 2.67034 -0.00021
|
|
3 -0.00764 -0.00002 2.62928
|
|
ion 47
|
|
1 2.68110 -0.00421 -0.01601
|
|
2 -0.00421 2.67803 0.00009
|
|
3 0.01130 -0.00004 2.90815
|
|
ion 48
|
|
1 2.68100 -0.00423 0.01588
|
|
2 -0.00416 2.67807 -0.00013
|
|
3 -0.01117 0.00010 2.90820
|
|
ion 49
|
|
1 2.67259 0.00626 0.00016
|
|
2 0.00625 2.67033 0.00025
|
|
3 0.00759 -0.00006 2.62923
|
|
ion 50
|
|
1 2.67259 0.00622 -0.00008
|
|
2 0.00625 2.67036 -0.00018
|
|
3 -0.00749 0.00003 2.62925
|
|
ion 51
|
|
1 2.68106 -0.00421 -0.01590
|
|
2 -0.00425 2.67810 0.00010
|
|
3 0.01118 -0.00010 2.90819
|
|
ion 52
|
|
1 2.68118 -0.00421 0.01598
|
|
2 -0.00421 2.67809 -0.00013
|
|
3 -0.01125 0.00004 2.90819
|
|
ion 53
|
|
1 2.67259 0.00629 0.00016
|
|
2 0.00623 2.67031 0.00026
|
|
3 0.00760 -0.00003 2.62926
|
|
ion 54
|
|
1 2.67252 0.00624 -0.00013
|
|
2 0.00622 2.67027 -0.00024
|
|
3 -0.00761 0.00004 2.62924
|
|
ion 55
|
|
1 2.68110 -0.00426 -0.01600
|
|
2 -0.00422 2.67816 0.00004
|
|
3 0.01130 -0.00001 2.90814
|
|
ion 56
|
|
1 2.68100 -0.00425 0.01593
|
|
2 -0.00419 2.67811 -0.00018
|
|
3 -0.01121 0.00011 2.90821
|
|
ion 57
|
|
1 2.67260 0.00626 0.00005
|
|
2 0.00626 2.67031 0.00023
|
|
3 0.00760 -0.00009 2.62923
|
|
ion 58
|
|
1 2.67249 0.00626 -0.00014
|
|
2 0.00624 2.67028 -0.00033
|
|
3 -0.00757 0.00004 2.62923
|
|
ion 59
|
|
1 2.68108 -0.00424 -0.01593
|
|
2 -0.00420 2.67807 0.00003
|
|
3 0.01124 -0.00011 2.90820
|
|
ion 60
|
|
1 2.68099 -0.00423 0.01589
|
|
2 -0.00416 2.67805 -0.00014
|
|
3 -0.01117 0.00003 2.90823
|
|
ion 61
|
|
1 2.67259 0.00623 0.00008
|
|
2 0.00625 2.67028 0.00022
|
|
3 0.00759 -0.00006 2.62922
|
|
ion 62
|
|
1 2.67261 0.00623 -0.00007
|
|
2 0.00626 2.67031 -0.00025
|
|
3 -0.00760 0.00004 2.62929
|
|
ion 63
|
|
1 2.68110 -0.00418 -0.01590
|
|
2 -0.00424 2.67798 0.00012
|
|
3 0.01123 -0.00010 2.90820
|
|
ion 64
|
|
1 2.68118 -0.00423 0.01595
|
|
2 -0.00421 2.67809 -0.00010
|
|
3 -0.01123 0.00001 2.90821
|
|
ion 65
|
|
1 -2.69941 0.00038 -0.00510
|
|
2 0.00013 -2.69671 0.00007
|
|
3 -0.00919 -0.00024 -2.73259
|
|
ion 66
|
|
1 -2.69949 0.00015 0.00507
|
|
2 0.00014 -2.69667 -0.00007
|
|
3 0.00916 0.00018 -2.73259
|
|
ion 67
|
|
1 -2.65421 -0.00226 -0.01031
|
|
2 -0.00223 -2.65158 -0.00014
|
|
3 -0.00589 -0.00016 -2.80503
|
|
ion 68
|
|
1 -2.65427 -0.00222 0.01040
|
|
2 -0.00222 -2.65174 0.00014
|
|
3 0.00591 0.00009 -2.80493
|
|
ion 69
|
|
1 -2.69941 0.00040 -0.00517
|
|
2 0.00021 -2.69667 0.00016
|
|
3 -0.00916 -0.00013 -2.73252
|
|
ion 70
|
|
1 -2.69955 0.00032 0.00504
|
|
2 0.00024 -2.69674 -0.00015
|
|
3 0.00906 0.00015 -2.73254
|
|
ion 71
|
|
1 -2.65425 -0.00230 -0.01034
|
|
2 -0.00227 -2.65149 -0.00017
|
|
3 -0.00581 -0.00003 -2.80488
|
|
ion 72
|
|
1 -2.65418 -0.00235 0.01028
|
|
2 -0.00219 -2.65172 0.00005
|
|
3 0.00585 0.00011 -2.80483
|
|
ion 73
|
|
1 -2.69940 0.00014 -0.00502
|
|
2 0.00025 -2.69677 0.00013
|
|
3 -0.00917 -0.00021 -2.73253
|
|
ion 74
|
|
1 -2.69954 0.00023 0.00510
|
|
2 0.00026 -2.69675 -0.00006
|
|
3 0.00917 0.00013 -2.73241
|
|
ion 75
|
|
1 -2.65414 -0.00229 -0.01041
|
|
2 -0.00231 -2.65142 -0.00005
|
|
3 -0.00579 -0.00005 -2.80483
|
|
ion 76
|
|
1 -2.65420 -0.00229 0.01029
|
|
2 -0.00223 -2.65169 0.00020
|
|
3 0.00581 -0.00001 -2.80469
|
|
ion 77
|
|
1 -2.69936 0.00008 -0.00508
|
|
2 0.00015 -2.69680 0.00009
|
|
3 -0.00913 -0.00016 -2.73264
|
|
ion 78
|
|
1 -2.69951 0.00020 0.00508
|
|
2 0.00013 -2.69677 -0.00009
|
|
3 0.00910 0.00021 -2.73255
|
|
ion 79
|
|
1 -2.65408 -0.00229 -0.01029
|
|
2 -0.00224 -2.65159 -0.00010
|
|
3 -0.00584 -0.00012 -2.80487
|
|
ion 80
|
|
1 -2.65423 -0.00211 0.01036
|
|
2 -0.00220 -2.65169 0.00012
|
|
3 0.00593 0.00030 -2.80481
|
|
ion 81
|
|
1 -2.69941 0.00004 -0.00501
|
|
2 0.00020 -2.69681 0.00008
|
|
3 -0.00906 -0.00018 -2.73256
|
|
ion 82
|
|
1 -2.69955 0.00027 0.00500
|
|
2 0.00027 -2.69684 -0.00002
|
|
3 0.00920 0.00015 -2.73247
|
|
ion 83
|
|
1 -2.65416 -0.00232 -0.01040
|
|
2 -0.00241 -2.65144 0.00002
|
|
3 -0.00586 -0.00002 -2.80487
|
|
ion 84
|
|
1 -2.65417 -0.00227 0.01028
|
|
2 -0.00224 -2.65171 0.00013
|
|
3 0.00578 -0.00003 -2.80492
|
|
ion 85
|
|
1 -2.69939 0.00010 -0.00503
|
|
2 0.00021 -2.69683 0.00002
|
|
3 -0.00914 -0.00017 -2.73259
|
|
ion 86
|
|
1 -2.69949 0.00020 0.00510
|
|
2 0.00007 -2.69671 -0.00007
|
|
3 0.00913 0.00028 -2.73269
|
|
ion 87
|
|
1 -2.65421 -0.00227 -0.01022
|
|
2 -0.00221 -2.65170 -0.00018
|
|
3 -0.00588 -0.00009 -2.80496
|
|
ion 88
|
|
1 -2.65424 -0.00210 0.01038
|
|
2 -0.00216 -2.65175 0.00015
|
|
3 0.00588 0.00023 -2.80506
|
|
ion 89
|
|
1 -2.69941 0.00041 -0.00510
|
|
2 0.00017 -2.69677 0.00002
|
|
3 -0.00919 -0.00017 -2.73258
|
|
ion 90
|
|
1 -2.69949 0.00019 0.00506
|
|
2 0.00016 -2.69678 -0.00000
|
|
3 0.00916 0.00016 -2.73253
|
|
ion 91
|
|
1 -2.65414 -0.00224 -0.01027
|
|
2 -0.00218 -2.65154 -0.00012
|
|
3 -0.00587 -0.00013 -2.80486
|
|
ion 92
|
|
1 -2.65427 -0.00219 0.01038
|
|
2 -0.00217 -2.65175 0.00023
|
|
3 0.00587 0.00012 -2.80486
|
|
ion 93
|
|
1 -2.69943 0.00037 -0.00513
|
|
2 0.00021 -2.69677 0.00009
|
|
3 -0.00920 -0.00015 -2.73267
|
|
ion 94
|
|
1 -2.69955 0.00027 0.00506
|
|
2 0.00025 -2.69687 -0.00011
|
|
3 0.00914 0.00017 -2.73243
|
|
ion 95
|
|
1 -2.65415 -0.00226 -0.01039
|
|
2 -0.00230 -2.65141 -0.00022
|
|
3 -0.00580 0.00002 -2.80484
|
|
ion 96
|
|
1 -2.65422 -0.00232 0.01026
|
|
2 -0.00224 -2.65164 0.00018
|
|
3 0.00575 0.00004 -2.80488
|
|
ion 97
|
|
1 -2.69940 0.00038 -0.00511
|
|
2 0.00024 -2.69670 0.00009
|
|
3 -0.00920 -0.00014 -2.73269
|
|
ion 98
|
|
1 -2.69951 0.00017 0.00507
|
|
2 0.00015 -2.69670 -0.00007
|
|
3 0.00912 0.00022 -2.73258
|
|
ion 99
|
|
1 -2.65415 -0.00226 -0.01033
|
|
2 -0.00219 -2.65160 -0.00011
|
|
3 -0.00589 -0.00015 -2.80499
|
|
ion 100
|
|
1 -2.65428 -0.00216 0.01039
|
|
2 -0.00221 -2.65168 0.00025
|
|
3 0.00578 0.00014 -2.80484
|
|
ion 101
|
|
1 -2.69941 0.00037 -0.00516
|
|
2 0.00019 -2.69675 0.00012
|
|
3 -0.00912 -0.00018 -2.73266
|
|
ion 102
|
|
1 -2.69951 0.00027 0.00501
|
|
2 0.00021 -2.69677 -0.00005
|
|
3 0.00913 0.00027 -2.73250
|
|
ion 103
|
|
1 -2.65420 -0.00223 -0.01027
|
|
2 -0.00227 -2.65147 -0.00016
|
|
3 -0.00579 0.00001 -2.80488
|
|
ion 104
|
|
1 -2.65417 -0.00231 0.01026
|
|
2 -0.00216 -2.65176 0.00013
|
|
3 0.00573 0.00013 -2.80486
|
|
ion 105
|
|
1 -2.69937 0.00011 -0.00504
|
|
2 0.00020 -2.69681 0.00015
|
|
3 -0.00916 -0.00021 -2.73252
|
|
ion 106
|
|
1 -2.69953 0.00025 0.00505
|
|
2 0.00025 -2.69681 -0.00001
|
|
3 0.00922 0.00005 -2.73245
|
|
ion 107
|
|
1 -2.65420 -0.00234 -0.01038
|
|
2 -0.00229 -2.65144 -0.00007
|
|
3 -0.00578 -0.00003 -2.80474
|
|
ion 108
|
|
1 -2.65417 -0.00235 0.01026
|
|
2 -0.00225 -2.65171 0.00015
|
|
3 0.00575 0.00001 -2.80475
|
|
ion 109
|
|
1 -2.69945 0.00015 -0.00499
|
|
2 0.00017 -2.69677 0.00010
|
|
3 -0.00917 -0.00013 -2.73262
|
|
ion 110
|
|
1 -2.69950 0.00024 0.00505
|
|
2 0.00014 -2.69677 -0.00007
|
|
3 0.00916 0.00016 -2.73254
|
|
ion 111
|
|
1 -2.65415 -0.00223 -0.01024
|
|
2 -0.00217 -2.65164 -0.00013
|
|
3 -0.00582 -0.00007 -2.80492
|
|
ion 112
|
|
1 -2.65419 -0.00217 0.01033
|
|
2 -0.00222 -2.65159 0.00018
|
|
3 0.00594 0.00027 -2.80494
|
|
ion 113
|
|
1 -2.69939 0.00013 -0.00498
|
|
2 0.00022 -2.69676 0.00006
|
|
3 -0.00913 -0.00021 -2.73256
|
|
ion 114
|
|
1 -2.69957 0.00021 0.00507
|
|
2 0.00023 -2.69684 -0.00007
|
|
3 0.00921 0.00005 -2.73239
|
|
ion 115
|
|
1 -2.65415 -0.00230 -0.01040
|
|
2 -0.00233 -2.65141 -0.00008
|
|
3 -0.00579 -0.00000 -2.80496
|
|
ion 116
|
|
1 -2.65421 -0.00230 0.01028
|
|
2 -0.00220 -2.65173 0.00012
|
|
3 0.00570 0.00002 -2.80493
|
|
ion 117
|
|
1 -2.69945 0.00009 -0.00499
|
|
2 0.00021 -2.69679 0.00007
|
|
3 -0.00904 -0.00015 -2.73251
|
|
ion 118
|
|
1 -2.69951 0.00017 0.00512
|
|
2 0.00010 -2.69673 -0.00003
|
|
3 0.00912 0.00023 -2.73268
|
|
ion 119
|
|
1 -2.65416 -0.00225 -0.01027
|
|
2 -0.00217 -2.65159 -0.00023
|
|
3 -0.00582 -0.00003 -2.80485
|
|
ion 120
|
|
1 -2.65417 -0.00210 0.01038
|
|
2 -0.00225 -2.65173 0.00010
|
|
3 0.00589 0.00017 -2.80501
|
|
ion 121
|
|
1 -2.69937 0.00038 -0.00510
|
|
2 0.00015 -2.69677 0.00005
|
|
3 -0.00918 -0.00017 -2.73259
|
|
ion 122
|
|
1 -2.69948 0.00018 0.00508
|
|
2 0.00019 -2.69673 -0.00006
|
|
3 0.00919 0.00018 -2.73260
|
|
ion 123
|
|
1 -2.65417 -0.00222 -0.01027
|
|
2 -0.00221 -2.65161 -0.00011
|
|
3 -0.00585 -0.00015 -2.80488
|
|
ion 124
|
|
1 -2.65421 -0.00224 0.01036
|
|
2 -0.00222 -2.65169 0.00018
|
|
3 0.00584 0.00008 -2.80471
|
|
ion 125
|
|
1 -2.69944 0.00035 -0.00513
|
|
2 0.00021 -2.69674 0.00009
|
|
3 -0.00920 -0.00014 -2.73267
|
|
ion 126
|
|
1 -2.69957 0.00023 0.00504
|
|
2 0.00026 -2.69682 -0.00010
|
|
3 0.00907 0.00022 -2.73257
|
|
ion 127
|
|
1 -2.65415 -0.00232 -0.01037
|
|
2 -0.00233 -2.65141 -0.00020
|
|
3 -0.00582 -0.00006 -2.80485
|
|
ion 128
|
|
1 -2.65420 -0.00233 0.01026
|
|
2 -0.00223 -2.65164 0.00014
|
|
3 0.00586 0.00001 -2.80482
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 11367.0186: real time 11382.6909
|
|
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): 11411.033
|
|
User time (sec): 11271.587
|
|
System time (sec): 139.447
|
|
Elapsed time (sec): 11429.145
|
|
|
|
Maximum memory used (kb): 11813016.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24849598
|
|
Major page faults: 0
|
|
Voluntary context switches: 215010
|