10614 lines
432 KiBLFS
Plaintext
10614 lines
432 KiBLFS
Plaintext
vasp.6.4.2 20Jul23 (build Jun 11 2024 05:00:41) complex
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executed on LinuxNV date 2024.11.23 17:08:34
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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 4 3.09 21 3.09 5 3.09 17 3.09
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49 3.09 29 3.09 13 3.09 8 3.09 19 3.09 7 3.09 3 3.09 20 3.10
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2 0.126 0.417 0.750- 92 1.87 72 1.89 66 1.90 76 1.91 27 3.09 14 3.09 6 3.09 22 3.09
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30 3.09 18 3.09 50 3.09 7 3.09 12 3.09 8 3.09 28 3.09 11 3.10
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3 0.999 0.000 1.000- 122 1.87 70 1.89 67 1.90 74 1.91 58 3.09 55 3.09 63 3.09 15 3.09
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7 3.09 51 3.09 19 3.09 6 3.09 49 3.09 13 3.09 1 3.09 10 3.10
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4 0.001 0.000 0.500- 65 1.87 77 1.89 68 1.90 113 1.91 1 3.09 8 3.09 56 3.09 16 3.09
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64 3.09 20 3.09 52 3.09 13 3.09 10 3.09 6 3.09 58 3.09 49 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 56 3.09 49 3.09 1 3.09 57 3.09
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53 3.09 9 3.09 21 3.09 12 3.09 7 3.09 11 3.09 55 3.09 8 3.10
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6 0.001 0.167 0.750- 72 1.87 68 1.89 70 1.90 120 1.91 7 3.09 2 3.09 10 3.09 22 3.09
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50 3.09 58 3.09 54 3.09 3 3.09 56 3.09 4 3.09 8 3.09 55 3.10
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7 0.124 0.250 1.000- 70 1.87 66 1.89 71 1.90 86 1.91 6 3.09 19 3.09 27 3.09 3 3.09
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11 3.09 23 3.09 55 3.09 2 3.09 5 3.09 1 3.09 21 3.09 22 3.10
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8 0.126 0.250 0.500- 85 1.87 65 1.89 72 1.90 69 1.91 21 3.09 4 3.09 20 3.09 12 3.09
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28 3.09 24 3.09 56 3.09 1 3.09 22 3.09 2 3.09 6 3.09 5 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 12 3.09 21 3.09 29 3.09 5 3.09
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13 3.09 25 3.09 57 3.09 16 3.09 27 3.09 15 3.09 11 3.09 28 3.10
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10 0.126 0.917 0.750- 84 1.87 80 1.89 74 1.90 68 1.91 19 3.09 14 3.09 6 3.09 22 3.09
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30 3.09 26 3.09 58 3.09 15 3.09 4 3.09 16 3.09 20 3.09 3 3.10
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11 0.999 0.500 1.000- 114 1.87 78 1.89 75 1.90 66 1.91 50 3.09 55 3.09 63 3.09 15 3.09
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7 3.09 59 3.09 27 3.09 14 3.09 57 3.09 5 3.09 9 3.09 2 3.10
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12 0.001 0.500 0.500- 73 1.87 69 1.89 76 1.90 121 1.91 9 3.09 8 3.09 16 3.09 56 3.09
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64 3.09 28 3.09 60 3.09 5 3.09 2 3.09 14 3.09 50 3.09 57 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 64 3.09 57 3.09 61 3.09 9 3.09
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49 3.09 1 3.09 29 3.09 4 3.09 15 3.09 3 3.09 63 3.09 16 3.10
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14 0.001 0.667 0.750- 80 1.87 76 1.89 78 1.90 128 1.91 15 3.09 10 3.09 2 3.09 30 3.09
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50 3.09 58 3.09 62 3.09 11 3.09 64 3.09 12 3.09 16 3.09 63 3.10
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15 0.124 0.750 1.000- 78 1.87 74 1.89 79 1.90 94 1.91 14 3.09 19 3.09 27 3.09 11 3.09
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3 3.09 31 3.09 63 3.09 10 3.09 13 3.09 9 3.09 29 3.09 30 3.10
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16 0.126 0.750 0.500- 93 1.87 73 1.89 80 1.90 77 1.91 29 3.09 12 3.09 28 3.09 4 3.09
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20 3.09 32 3.09 64 3.09 9 3.09 30 3.09 10 3.09 14 3.09 13 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 20 3.09 21 3.09 37 3.09 33 3.09
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1 3.09 29 3.09 45 3.09 24 3.09 35 3.09 23 3.09 19 3.09 36 3.10
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18 0.376 0.417 0.750- 108 1.87 88 1.89 82 1.90 92 1.91 43 3.09 30 3.09 38 3.09 22 3.09
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46 3.09 34 3.09 2 3.09 23 3.09 28 3.09 24 3.09 44 3.09 27 3.10
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19 0.249 0.000 1.000- 74 1.87 86 1.89 83 1.90 90 1.91 10 3.09 7 3.09 15 3.09 23 3.09
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31 3.09 35 3.09 3 3.09 22 3.09 1 3.09 29 3.09 17 3.09 26 3.10
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20 0.251 0.000 0.500- 81 1.87 93 1.89 84 1.90 65 1.91 17 3.09 8 3.09 24 3.09 16 3.09
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32 3.09 4 3.09 36 3.09 29 3.09 26 3.09 22 3.09 10 3.09 1 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 8 3.09 1 3.09 17 3.09 9 3.09
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25 3.09 37 3.09 5 3.09 28 3.09 23 3.09 27 3.09 7 3.09 24 3.10
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22 0.251 0.167 0.750- 88 1.87 84 1.89 86 1.90 72 1.91 23 3.09 10 3.09 18 3.09 2 3.09
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26 3.09 6 3.09 38 3.09 19 3.09 8 3.09 20 3.09 24 3.09 7 3.10
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23 0.374 0.250 1.000- 86 1.87 82 1.89 87 1.90 102 1.91 22 3.09 19 3.09 27 3.09 35 3.09
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43 3.09 39 3.09 7 3.09 18 3.09 21 3.09 17 3.09 37 3.09 38 3.10
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24 0.376 0.250 0.500- 101 1.87 81 1.89 88 1.90 85 1.91 37 3.09 36 3.09 20 3.09 28 3.09
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44 3.09 40 3.09 8 3.09 17 3.09 38 3.09 18 3.09 22 3.09 21 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 28 3.09 21 3.09 29 3.09 37 3.09
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45 3.09 41 3.09 9 3.09 32 3.09 43 3.09 31 3.09 27 3.09 44 3.10
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26 0.376 0.917 0.750- 100 1.87 96 1.89 90 1.90 84 1.91 35 3.09 30 3.09 22 3.09 38 3.09
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46 3.09 42 3.09 10 3.09 31 3.09 20 3.09 32 3.09 36 3.09 19 3.10
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27 0.249 0.500 1.000- 66 1.87 94 1.89 91 1.90 82 1.91 2 3.09 7 3.09 15 3.09 23 3.09
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31 3.09 43 3.09 11 3.09 30 3.09 9 3.09 21 3.09 25 3.09 18 3.10
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28 0.251 0.500 0.500- 89 1.87 85 1.89 92 1.90 73 1.91 25 3.09 16 3.09 24 3.09 8 3.09
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32 3.09 12 3.09 44 3.09 21 3.09 18 3.09 30 3.09 2 3.09 9 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 16 3.09 9 3.09 25 3.09 45 3.09
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1 3.09 17 3.09 13 3.09 20 3.09 31 3.09 19 3.09 15 3.09 32 3.10
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30 0.251 0.667 0.750- 96 1.87 92 1.89 94 1.90 80 1.91 31 3.09 10 3.09 18 3.09 26 3.09
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2 3.09 14 3.09 46 3.09 27 3.09 16 3.09 28 3.09 32 3.09 15 3.10
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31 0.374 0.750 1.000- 94 1.87 90 1.89 95 1.90 110 1.91 30 3.09 27 3.09 19 3.09 35 3.09
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43 3.09 15 3.09 47 3.09 26 3.09 29 3.09 25 3.09 45 3.09 46 3.10
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32 0.376 0.750 0.500- 109 1.87 89 1.89 96 1.90 93 1.91 45 3.09 44 3.09 28 3.09 20 3.09
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36 3.09 16 3.09 48 3.09 25 3.09 46 3.09 26 3.09 30 3.09 29 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 36 3.09 37 3.09 53 3.09 49 3.09
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17 3.09 45 3.09 61 3.09 40 3.09 51 3.09 39 3.09 35 3.09 52 3.10
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34 0.626 0.417 0.750- 124 1.87 104 1.89 98 1.90 108 1.91 59 3.09 46 3.09 54 3.09 38 3.09
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62 3.09 50 3.09 18 3.09 39 3.09 44 3.09 40 3.09 60 3.09 43 3.10
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35 0.499 0.000 1.000- 90 1.87 102 1.89 99 1.90 106 1.91 26 3.09 23 3.09 31 3.09 39 3.09
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47 3.09 19 3.09 51 3.09 38 3.09 17 3.09 45 3.09 33 3.09 42 3.10
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36 0.501 0.000 0.500- 97 1.87 109 1.89 100 1.90 81 1.91 33 3.09 24 3.09 40 3.09 32 3.09
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48 3.09 20 3.09 52 3.09 45 3.09 42 3.09 38 3.09 26 3.09 17 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 24 3.09 17 3.09 33 3.09 25 3.09
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41 3.09 21 3.09 53 3.09 44 3.09 39 3.09 43 3.09 23 3.09 40 3.10
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38 0.501 0.167 0.750- 104 1.87 100 1.89 102 1.90 88 1.91 39 3.09 26 3.09 34 3.09 18 3.09
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42 3.09 22 3.09 54 3.09 35 3.09 24 3.09 36 3.09 40 3.09 23 3.10
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39 0.624 0.250 1.000- 102 1.87 98 1.89 103 1.90 118 1.91 38 3.09 35 3.09 43 3.09 51 3.09
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59 3.09 55 3.09 23 3.09 34 3.09 37 3.09 33 3.09 53 3.09 54 3.10
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40 0.626 0.250 0.500- 117 1.87 97 1.89 104 1.90 101 1.91 53 3.09 52 3.09 36 3.09 44 3.09
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60 3.09 56 3.09 24 3.09 33 3.09 54 3.09 34 3.09 38 3.09 37 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 44 3.09 37 3.09 45 3.09 53 3.09
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61 3.09 57 3.09 25 3.09 48 3.09 59 3.09 47 3.09 43 3.09 60 3.10
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42 0.626 0.917 0.750- 116 1.87 112 1.89 106 1.90 100 1.91 51 3.09 46 3.09 38 3.09 54 3.09
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62 3.09 58 3.09 26 3.09 47 3.09 36 3.09 48 3.09 52 3.09 35 3.10
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43 0.499 0.500 1.000- 82 1.87 110 1.89 107 1.90 98 1.91 18 3.09 23 3.09 31 3.09 39 3.09
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47 3.09 27 3.09 59 3.09 46 3.09 25 3.09 37 3.09 41 3.09 34 3.10
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44 0.501 0.500 0.500- 105 1.87 101 1.89 108 1.90 89 1.91 41 3.09 32 3.09 40 3.09 24 3.09
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48 3.09 28 3.09 60 3.09 37 3.09 34 3.09 46 3.09 18 3.09 25 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 32 3.09 25 3.09 41 3.09 29 3.09
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61 3.09 17 3.09 33 3.09 36 3.09 47 3.09 35 3.09 31 3.09 48 3.10
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46 0.501 0.667 0.750- 112 1.87 108 1.89 110 1.90 96 1.91 47 3.09 26 3.09 34 3.09 42 3.09
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18 3.09 30 3.09 62 3.09 43 3.09 32 3.09 44 3.09 48 3.09 31 3.10
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47 0.624 0.750 1.000- 110 1.87 106 1.89 111 1.90 126 1.91 46 3.09 43 3.09 35 3.09 51 3.09
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59 3.09 31 3.09 63 3.09 42 3.09 45 3.09 41 3.09 61 3.09 62 3.10
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48 0.626 0.750 0.500- 125 1.87 105 1.89 112 1.90 109 1.91 61 3.09 60 3.09 44 3.09 36 3.09
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52 3.09 32 3.09 64 3.09 41 3.09 62 3.09 42 3.09 46 3.09 45 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 52 3.09 5 3.09 53 3.09 13 3.09
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1 3.09 33 3.09 61 3.09 56 3.09 3 3.09 55 3.09 51 3.09 4 3.10
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50 0.876 0.417 0.750- 76 1.87 120 1.89 114 1.90 124 1.91 11 3.09 54 3.09 62 3.09 6 3.09
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14 3.09 2 3.09 34 3.09 55 3.09 60 3.09 56 3.09 12 3.09 59 3.10
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51 0.749 0.000 1.000- 106 1.87 118 1.89 115 1.90 122 1.91 42 3.09 39 3.09 47 3.09 55 3.09
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63 3.09 3 3.09 35 3.09 54 3.09 33 3.09 61 3.09 49 3.09 58 3.10
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52 0.751 0.000 0.500- 113 1.87 125 1.89 116 1.90 97 1.91 49 3.09 40 3.09 56 3.09 48 3.09
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64 3.09 36 3.09 4 3.09 61 3.09 58 3.09 54 3.09 42 3.09 33 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 40 3.09 33 3.09 49 3.09 41 3.09
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57 3.09 5 3.09 37 3.09 60 3.09 55 3.09 59 3.09 39 3.09 56 3.10
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54 0.751 0.167 0.750- 120 1.87 116 1.89 118 1.90 104 1.91 55 3.09 42 3.09 50 3.09 34 3.09
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58 3.09 38 3.09 6 3.09 51 3.09 40 3.09 52 3.09 56 3.09 39 3.10
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55 0.874 0.250 1.000- 118 1.87 114 1.89 119 1.90 70 1.91 54 3.09 11 3.09 3 3.09 51 3.09
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59 3.09 39 3.09 7 3.09 50 3.09 53 3.09 49 3.09 5 3.09 6 3.10
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56 0.876 0.250 0.500- 69 1.87 113 1.89 120 1.90 117 1.91 5 3.09 52 3.09 4 3.09 60 3.09
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12 3.09 8 3.09 40 3.09 49 3.09 6 3.09 50 3.09 54 3.09 53 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 60 3.09 13 3.09 5 3.09 53 3.09
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61 3.09 41 3.09 9 3.09 64 3.09 11 3.09 63 3.09 59 3.09 12 3.10
|
|
58 0.876 0.917 0.750- 68 1.87 128 1.89 122 1.90 116 1.91 3 3.09 54 3.09 62 3.09 6 3.09
|
|
14 3.09 10 3.09 42 3.09 63 3.09 52 3.09 64 3.09 4 3.09 51 3.10
|
|
59 0.749 0.500 1.000- 98 1.87 126 1.89 123 1.90 114 1.91 34 3.09 39 3.09 47 3.09 55 3.09
|
|
63 3.09 11 3.09 43 3.09 62 3.09 41 3.09 53 3.09 57 3.09 50 3.10
|
|
60 0.751 0.500 0.500- 121 1.87 117 1.89 124 1.90 105 1.91 57 3.09 48 3.09 56 3.09 40 3.09
|
|
64 3.09 44 3.09 12 3.09 53 3.09 50 3.09 62 3.09 34 3.09 41 3.10
|
|
61 0.749 0.833 0.250- 111 1.87 115 1.89 125 1.90 127 1.91 48 3.09 41 3.09 57 3.09 13 3.09
|
|
45 3.09 49 3.09 33 3.09 52 3.09 63 3.09 51 3.09 47 3.09 64 3.10
|
|
62 0.751 0.667 0.750- 128 1.87 124 1.89 126 1.90 112 1.91 63 3.09 42 3.09 50 3.09 58 3.09
|
|
34 3.09 46 3.09 14 3.09 59 3.09 48 3.09 60 3.09 64 3.09 47 3.10
|
|
63 0.874 0.750 1.000- 126 1.87 122 1.89 127 1.90 78 1.91 62 3.09 11 3.09 3 3.09 59 3.09
|
|
51 3.09 47 3.09 15 3.09 58 3.09 61 3.09 57 3.09 13 3.09 14 3.10
|
|
64 0.876 0.750 0.500- 77 1.87 121 1.89 128 1.90 125 1.91 13 3.09 60 3.09 12 3.09 52 3.09
|
|
4 3.09 16 3.09 48 3.09 57 3.09 14 3.09 58 3.09 62 3.09 61 3.10
|
|
65 0.124 0.083 0.438- 4 1.87 8 1.89 1 1.90 20 1.91
|
|
66 0.126 0.417 0.938- 27 1.87 7 1.89 2 1.90 11 1.91
|
|
67 0.002 0.000 0.187- 1 1.87 13 1.89 3 1.90 49 1.91
|
|
68 0.998 0.000 0.687- 58 1.87 6 1.89 4 1.90 10 1.91
|
|
69 0.999 0.333 0.438- 56 1.87 12 1.89 5 1.90 8 1.91
|
|
70 0.001 0.167 0.938- 7 1.87 3 1.89 6 1.90 55 1.91
|
|
71 0.127 0.250 0.187- 21 1.87 1 1.89 7 1.90 5 1.91
|
|
72 0.123 0.250 0.687- 6 1.87 2 1.89 8 1.90 22 1.91
|
|
73 0.124 0.583 0.438- 12 1.87 16 1.89 9 1.90 28 1.91
|
|
74 0.126 0.917 0.938- 19 1.87 15 1.89 10 1.90 3 1.91
|
|
75 0.002 0.500 0.187- 9 1.87 5 1.89 11 1.90 57 1.91
|
|
76 0.998 0.500 0.687- 50 1.87 14 1.89 12 1.90 2 1.91
|
|
77 0.999 0.833 0.438- 64 1.87 4 1.89 13 1.90 16 1.91
|
|
78 0.001 0.667 0.938- 15 1.87 11 1.89 14 1.90 63 1.91
|
|
79 0.127 0.750 0.187- 29 1.87 9 1.89 15 1.90 13 1.91
|
|
80 0.123 0.750 0.687- 14 1.87 10 1.89 16 1.90 30 1.91
|
|
81 0.374 0.083 0.438- 20 1.87 24 1.89 17 1.90 36 1.91
|
|
82 0.376 0.417 0.938- 43 1.87 23 1.89 18 1.90 27 1.91
|
|
83 0.252 0.000 0.187- 17 1.87 29 1.89 19 1.90 1 1.91
|
|
84 0.248 0.000 0.687- 10 1.87 22 1.89 20 1.90 26 1.91
|
|
85 0.249 0.333 0.438- 8 1.87 28 1.89 21 1.90 24 1.91
|
|
86 0.251 0.167 0.938- 23 1.87 19 1.89 22 1.90 7 1.91
|
|
87 0.377 0.250 0.187- 37 1.87 17 1.89 23 1.90 21 1.91
|
|
88 0.373 0.250 0.687- 22 1.87 18 1.89 24 1.90 38 1.91
|
|
89 0.374 0.583 0.438- 28 1.87 32 1.89 25 1.90 44 1.91
|
|
90 0.376 0.917 0.938- 35 1.87 31 1.89 26 1.90 19 1.91
|
|
91 0.252 0.500 0.187- 25 1.87 21 1.89 27 1.90 9 1.91
|
|
92 0.248 0.500 0.687- 2 1.87 30 1.89 28 1.90 18 1.91
|
|
93 0.249 0.833 0.438- 16 1.87 20 1.89 29 1.90 32 1.91
|
|
94 0.251 0.667 0.938- 31 1.87 27 1.89 30 1.90 15 1.91
|
|
95 0.377 0.750 0.187- 45 1.87 25 1.89 31 1.90 29 1.91
|
|
96 0.373 0.750 0.687- 30 1.87 26 1.89 32 1.90 46 1.91
|
|
97 0.624 0.083 0.438- 36 1.87 40 1.89 33 1.90 52 1.91
|
|
98 0.626 0.417 0.938- 59 1.87 39 1.89 34 1.90 43 1.91
|
|
99 0.502 0.000 0.187- 33 1.87 45 1.89 35 1.90 17 1.91
|
|
100 0.498 0.000 0.687- 26 1.87 38 1.89 36 1.90 42 1.91
|
|
101 0.499 0.333 0.438- 24 1.87 44 1.89 37 1.90 40 1.91
|
|
102 0.501 0.167 0.938- 39 1.87 35 1.89 38 1.90 23 1.91
|
|
103 0.627 0.250 0.187- 53 1.87 33 1.89 39 1.90 37 1.91
|
|
104 0.623 0.250 0.687- 38 1.87 34 1.89 40 1.90 54 1.91
|
|
105 0.624 0.583 0.438- 44 1.87 48 1.89 41 1.90 60 1.91
|
|
106 0.626 0.917 0.938- 51 1.87 47 1.89 42 1.90 35 1.91
|
|
107 0.502 0.500 0.187- 41 1.87 37 1.89 43 1.90 25 1.91
|
|
108 0.498 0.500 0.687- 18 1.87 46 1.89 44 1.90 34 1.91
|
|
109 0.499 0.833 0.438- 32 1.87 36 1.89 45 1.90 48 1.91
|
|
110 0.501 0.667 0.938- 47 1.87 43 1.89 46 1.90 31 1.91
|
|
111 0.627 0.750 0.187- 61 1.87 41 1.89 47 1.90 45 1.91
|
|
112 0.623 0.750 0.687- 46 1.87 42 1.89 48 1.90 62 1.91
|
|
113 0.874 0.083 0.438- 52 1.87 56 1.89 49 1.90 4 1.91
|
|
114 0.876 0.417 0.938- 11 1.87 55 1.89 50 1.90 59 1.91
|
|
115 0.752 0.000 0.187- 49 1.87 61 1.89 51 1.90 33 1.91
|
|
116 0.748 0.000 0.687- 42 1.87 54 1.89 52 1.90 58 1.91
|
|
117 0.749 0.333 0.438- 40 1.87 60 1.89 53 1.90 56 1.91
|
|
118 0.751 0.167 0.938- 55 1.87 51 1.89 54 1.90 39 1.91
|
|
119 0.877 0.250 0.187- 5 1.87 49 1.89 55 1.90 53 1.91
|
|
120 0.873 0.250 0.687- 54 1.87 50 1.89 56 1.90 6 1.91
|
|
121 0.874 0.583 0.438- 60 1.87 64 1.89 57 1.90 12 1.91
|
|
122 0.876 0.917 0.938- 3 1.87 63 1.89 58 1.90 51 1.91
|
|
123 0.752 0.500 0.187- 57 1.87 53 1.89 59 1.90 41 1.91
|
|
124 0.748 0.500 0.687- 34 1.87 62 1.89 60 1.90 50 1.91
|
|
125 0.749 0.833 0.438- 48 1.87 52 1.89 61 1.90 64 1.91
|
|
126 0.751 0.667 0.938- 63 1.87 59 1.89 62 1.90 47 1.91
|
|
127 0.877 0.750 0.187- 13 1.87 57 1.89 63 1.90 61 1.91
|
|
128 0.873 0.750 0.687- 62 1.87 58 1.89 64 1.90 14 1.91
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.124418000 0.083333500 0.249905000
|
|
0.125582000 0.416667000 0.749905000
|
|
0.999386986 0.000000000 0.999848000
|
|
0.000613014 0.000000130 0.499848000
|
|
0.999417680 0.333333000 0.249905000
|
|
0.000582320 0.166667000 0.749905000
|
|
0.124387000 0.250000000 0.999848000
|
|
0.125613000 0.250000000 0.499848000
|
|
0.124418000 0.583333000 0.249905000
|
|
0.125582000 0.916667000 0.749905000
|
|
0.999386986 0.500000000 0.999848000
|
|
0.000613014 0.500000000 0.499848000
|
|
0.999417680 0.833333000 0.249905000
|
|
0.000582320 0.666667000 0.749905000
|
|
0.124387000 0.750000000 0.999848000
|
|
0.125613000 0.750000000 0.499848000
|
|
0.374418000 0.083333500 0.249905000
|
|
0.375582000 0.416667000 0.749905000
|
|
0.249387000 0.000000000 0.999848000
|
|
0.250613000 0.000000130 0.499848000
|
|
0.249418000 0.333333000 0.249905000
|
|
0.250582000 0.166667000 0.749905000
|
|
0.374387000 0.250000000 0.999848000
|
|
0.375613000 0.250000000 0.499848000
|
|
0.374418000 0.583333000 0.249905000
|
|
0.375582000 0.916667000 0.749905000
|
|
0.249387000 0.500000000 0.999848000
|
|
0.250613000 0.500000000 0.499848000
|
|
0.249418000 0.833333000 0.249905000
|
|
0.250582000 0.666667000 0.749905000
|
|
0.374387000 0.750000000 0.999848000
|
|
0.375613000 0.750000000 0.499848000
|
|
0.624418000 0.083333500 0.249905000
|
|
0.625582000 0.416667000 0.749905000
|
|
0.499387000 0.000000000 0.999848000
|
|
0.500613000 0.000000130 0.499848000
|
|
0.499418000 0.333333000 0.249905000
|
|
0.500582000 0.166667000 0.749905000
|
|
0.624387000 0.250000000 0.999848000
|
|
0.625613000 0.250000000 0.499848000
|
|
0.624418000 0.583333000 0.249905000
|
|
0.625582000 0.916667000 0.749905000
|
|
0.499387000 0.500000000 0.999848000
|
|
0.500613000 0.500000000 0.499848000
|
|
0.499418000 0.833333000 0.249905000
|
|
0.500582000 0.666667000 0.749905000
|
|
0.624387000 0.750000000 0.999848000
|
|
0.625613000 0.750000000 0.499848000
|
|
0.874418000 0.083333500 0.249905000
|
|
0.875582000 0.416667000 0.749905000
|
|
0.749387000 0.000000000 0.999848000
|
|
0.750613000 0.000000130 0.499848000
|
|
0.749418000 0.333333000 0.249905000
|
|
0.750582000 0.166667000 0.749905000
|
|
0.874387000 0.250000000 0.999848000
|
|
0.875613000 0.250000000 0.499848000
|
|
0.874418000 0.583333000 0.249905000
|
|
0.875582000 0.916667000 0.749905000
|
|
0.749387000 0.500000000 0.999848000
|
|
0.750613000 0.500000000 0.499848000
|
|
0.749418000 0.833333000 0.249905000
|
|
0.750582000 0.666667000 0.749905000
|
|
0.874387000 0.750000000 0.999848000
|
|
0.875613000 0.750000000 0.499848000
|
|
0.123703000 0.083333500 0.437941000
|
|
0.126297000 0.416667000 0.937941000
|
|
0.001619150 0.000000000 0.187296000
|
|
0.998380850 0.000000006 0.687296000
|
|
0.998702960 0.333333000 0.437941000
|
|
0.001297040 0.166667000 0.937941000
|
|
0.126619000 0.250000000 0.187296000
|
|
0.123381000 0.250000000 0.687296000
|
|
0.123703000 0.583333000 0.437941000
|
|
0.126297000 0.916667000 0.937941000
|
|
0.001619150 0.500000000 0.187296000
|
|
0.998380850 0.500000000 0.687296000
|
|
0.998702960 0.833333000 0.437941000
|
|
0.001297040 0.666667000 0.937941000
|
|
0.126619000 0.750000000 0.187296000
|
|
0.123381000 0.750000000 0.687296000
|
|
0.373703000 0.083333500 0.437941000
|
|
0.376297000 0.416667000 0.937941000
|
|
0.251619000 0.000000000 0.187296000
|
|
0.248381000 0.000000006 0.687296000
|
|
0.248703000 0.333333000 0.437941000
|
|
0.251297000 0.166667000 0.937941000
|
|
0.376619000 0.250000000 0.187296000
|
|
0.373381000 0.250000000 0.687296000
|
|
0.373703000 0.583333000 0.437941000
|
|
0.376297000 0.916667000 0.937941000
|
|
0.251619000 0.500000000 0.187296000
|
|
0.248381000 0.500000000 0.687296000
|
|
0.248703000 0.833333000 0.437941000
|
|
0.251297000 0.666667000 0.937941000
|
|
0.376619000 0.750000000 0.187296000
|
|
0.373381000 0.750000000 0.687296000
|
|
0.623703000 0.083333500 0.437941000
|
|
0.626297000 0.416667000 0.937941000
|
|
0.501619000 0.000000000 0.187296000
|
|
0.498381000 0.000000006 0.687296000
|
|
0.498703000 0.333333000 0.437941000
|
|
0.501297000 0.166667000 0.937941000
|
|
0.626619000 0.250000000 0.187296000
|
|
0.623381000 0.250000000 0.687296000
|
|
0.623703000 0.583333000 0.437941000
|
|
0.626297000 0.916667000 0.937941000
|
|
0.501619000 0.500000000 0.187296000
|
|
0.498381000 0.500000000 0.687296000
|
|
0.498703000 0.833333000 0.437941000
|
|
0.501297000 0.666667000 0.937941000
|
|
0.626619000 0.750000000 0.187296000
|
|
0.623381000 0.750000000 0.687296000
|
|
0.873703000 0.083333500 0.437941000
|
|
0.876297000 0.416667000 0.937941000
|
|
0.751619000 0.000000000 0.187296000
|
|
0.748381000 0.000000006 0.687296000
|
|
0.748703000 0.333333000 0.437941000
|
|
0.751297000 0.166667000 0.937941000
|
|
0.876619000 0.250000000 0.187296000
|
|
0.873381000 0.250000000 0.687296000
|
|
0.873703000 0.583333000 0.437941000
|
|
0.876297000 0.916667000 0.937941000
|
|
0.751619000 0.500000000 0.187296000
|
|
0.748381000 0.500000000 0.687296000
|
|
0.748703000 0.833333000 0.437941000
|
|
0.751297000 0.666667000 0.937941000
|
|
0.876619000 0.750000000 0.187296000
|
|
0.873381000 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)
|
|
0.12441800 0.08333350 0.24990500
|
|
0.12558200 0.41666700 0.74990500
|
|
0.99938699 0.00000000 0.99984800
|
|
0.00061301 0.00000013 0.49984800
|
|
0.99941768 0.33333300 0.24990500
|
|
0.00058232 0.16666700 0.74990500
|
|
0.12438700 0.25000000 0.99984800
|
|
0.12561300 0.25000000 0.49984800
|
|
0.12441800 0.58333300 0.24990500
|
|
0.12558200 0.91666700 0.74990500
|
|
0.99938699 0.50000000 0.99984800
|
|
0.00061301 0.50000000 0.49984800
|
|
0.99941768 0.83333300 0.24990500
|
|
0.00058232 0.66666700 0.74990500
|
|
0.12438700 0.75000000 0.99984800
|
|
0.12561300 0.75000000 0.49984800
|
|
0.37441800 0.08333350 0.24990500
|
|
0.37558200 0.41666700 0.74990500
|
|
0.24938700 0.00000000 0.99984800
|
|
0.25061300 0.00000013 0.49984800
|
|
0.24941800 0.33333300 0.24990500
|
|
0.25058200 0.16666700 0.74990500
|
|
0.37438700 0.25000000 0.99984800
|
|
0.37561300 0.25000000 0.49984800
|
|
0.37441800 0.58333300 0.24990500
|
|
0.37558200 0.91666700 0.74990500
|
|
0.24938700 0.50000000 0.99984800
|
|
0.25061300 0.50000000 0.49984800
|
|
0.24941800 0.83333300 0.24990500
|
|
0.25058200 0.66666700 0.74990500
|
|
0.37438700 0.75000000 0.99984800
|
|
0.37561300 0.75000000 0.49984800
|
|
0.62441800 0.08333350 0.24990500
|
|
0.62558200 0.41666700 0.74990500
|
|
0.49938700 0.00000000 0.99984800
|
|
0.50061300 0.00000013 0.49984800
|
|
0.49941800 0.33333300 0.24990500
|
|
0.50058200 0.16666700 0.74990500
|
|
0.62438700 0.25000000 0.99984800
|
|
0.62561300 0.25000000 0.49984800
|
|
0.62441800 0.58333300 0.24990500
|
|
0.62558200 0.91666700 0.74990500
|
|
0.49938700 0.50000000 0.99984800
|
|
0.50061300 0.50000000 0.49984800
|
|
0.49941800 0.83333300 0.24990500
|
|
0.50058200 0.66666700 0.74990500
|
|
0.62438700 0.75000000 0.99984800
|
|
0.62561300 0.75000000 0.49984800
|
|
0.87441800 0.08333350 0.24990500
|
|
0.87558200 0.41666700 0.74990500
|
|
0.74938700 0.00000000 0.99984800
|
|
0.75061300 0.00000013 0.49984800
|
|
0.74941800 0.33333300 0.24990500
|
|
0.75058200 0.16666700 0.74990500
|
|
0.87438700 0.25000000 0.99984800
|
|
0.87561300 0.25000000 0.49984800
|
|
0.87441800 0.58333300 0.24990500
|
|
0.87558200 0.91666700 0.74990500
|
|
0.74938700 0.50000000 0.99984800
|
|
0.75061300 0.50000000 0.49984800
|
|
0.74941800 0.83333300 0.24990500
|
|
0.75058200 0.66666700 0.74990500
|
|
0.87438700 0.75000000 0.99984800
|
|
0.87561300 0.75000000 0.49984800
|
|
0.12370300 0.08333350 0.43794100
|
|
0.12629700 0.41666700 0.93794100
|
|
0.00161915 0.00000000 0.18729600
|
|
0.99838085 0.00000001 0.68729600
|
|
0.99870296 0.33333300 0.43794100
|
|
0.00129704 0.16666700 0.93794100
|
|
0.12661900 0.25000000 0.18729600
|
|
0.12338100 0.25000000 0.68729600
|
|
0.12370300 0.58333300 0.43794100
|
|
0.12629700 0.91666700 0.93794100
|
|
0.00161915 0.50000000 0.18729600
|
|
0.99838085 0.50000000 0.68729600
|
|
0.99870296 0.83333300 0.43794100
|
|
0.00129704 0.66666700 0.93794100
|
|
0.12661900 0.75000000 0.18729600
|
|
0.12338100 0.75000000 0.68729600
|
|
0.37370300 0.08333350 0.43794100
|
|
0.37629700 0.41666700 0.93794100
|
|
0.25161900 0.00000000 0.18729600
|
|
0.24838100 0.00000001 0.68729600
|
|
0.24870300 0.33333300 0.43794100
|
|
0.25129700 0.16666700 0.93794100
|
|
0.37661900 0.25000000 0.18729600
|
|
0.37338100 0.25000000 0.68729600
|
|
0.37370300 0.58333300 0.43794100
|
|
0.37629700 0.91666700 0.93794100
|
|
0.25161900 0.50000000 0.18729600
|
|
0.24838100 0.50000000 0.68729600
|
|
0.24870300 0.83333300 0.43794100
|
|
0.25129700 0.66666700 0.93794100
|
|
0.37661900 0.75000000 0.18729600
|
|
0.37338100 0.75000000 0.68729600
|
|
0.62370300 0.08333350 0.43794100
|
|
0.62629700 0.41666700 0.93794100
|
|
0.50161900 0.00000000 0.18729600
|
|
0.49838100 0.00000001 0.68729600
|
|
0.49870300 0.33333300 0.43794100
|
|
0.50129700 0.16666700 0.93794100
|
|
0.62661900 0.25000000 0.18729600
|
|
0.62338100 0.25000000 0.68729600
|
|
0.62370300 0.58333300 0.43794100
|
|
0.62629700 0.91666700 0.93794100
|
|
0.50161900 0.50000000 0.18729600
|
|
0.49838100 0.50000000 0.68729600
|
|
0.49870300 0.83333300 0.43794100
|
|
0.50129700 0.66666700 0.93794100
|
|
0.62661900 0.75000000 0.18729600
|
|
0.62338100 0.75000000 0.68729600
|
|
0.87370300 0.08333350 0.43794100
|
|
0.87629700 0.41666700 0.93794100
|
|
0.75161900 0.00000000 0.18729600
|
|
0.74838100 0.00000001 0.68729600
|
|
0.74870300 0.33333300 0.43794100
|
|
0.75129700 0.16666700 0.93794100
|
|
0.87661900 0.25000000 0.18729600
|
|
0.87338100 0.25000000 0.68729600
|
|
0.87370300 0.58333300 0.43794100
|
|
0.87629700 0.91666700 0.93794100
|
|
0.75161900 0.50000000 0.18729600
|
|
0.74838100 0.50000000 0.68729600
|
|
0.74870300 0.83333300 0.43794100
|
|
0.75129700 0.66666700 0.93794100
|
|
0.87661900 0.75000000 0.18729600
|
|
0.87338100 0.75000000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.53683602 0.89144345 2.52648957
|
|
1.55121398 4.45721190 7.58138957
|
|
12.34462793 0.00000000 10.10826331
|
|
0.00757207 0.00000139 5.05336331
|
|
12.34500707 3.56576310 2.52648957
|
|
0.00719293 1.78288690 7.58138957
|
|
1.53645310 2.67432500 10.10826331
|
|
1.55159690 2.67432500 5.05336331
|
|
1.53683602 6.24008810 2.52648957
|
|
1.55121398 9.80586190 7.58138957
|
|
12.34462793 5.34865000 10.10826331
|
|
0.00757207 5.34865000 5.05336331
|
|
12.34500707 8.91441310 2.52648957
|
|
0.00719293 7.13153690 7.58138957
|
|
1.53645310 8.02297500 10.10826331
|
|
1.55159690 8.02297500 5.05336331
|
|
4.62488602 0.89144345 2.52648957
|
|
4.63926398 4.45721190 7.58138957
|
|
3.08047810 0.00000000 10.10826331
|
|
3.09562190 0.00000139 5.05336331
|
|
3.08086102 3.56576310 2.52648957
|
|
3.09523898 1.78288690 7.58138957
|
|
4.62450310 2.67432500 10.10826331
|
|
4.63964690 2.67432500 5.05336331
|
|
4.62488602 6.24008810 2.52648957
|
|
4.63926398 9.80586190 7.58138957
|
|
3.08047810 5.34865000 10.10826331
|
|
3.09562190 5.34865000 5.05336331
|
|
3.08086102 8.91441310 2.52648957
|
|
3.09523898 7.13153690 7.58138957
|
|
4.62450310 8.02297500 10.10826331
|
|
4.63964690 8.02297500 5.05336331
|
|
7.71293602 0.89144345 2.52648957
|
|
7.72731398 4.45721190 7.58138957
|
|
6.16852810 0.00000000 10.10826331
|
|
6.18367190 0.00000139 5.05336331
|
|
6.16891102 3.56576310 2.52648957
|
|
6.18328898 1.78288690 7.58138957
|
|
7.71255310 2.67432500 10.10826331
|
|
7.72769690 2.67432500 5.05336331
|
|
7.71293602 6.24008810 2.52648957
|
|
7.72731398 9.80586190 7.58138957
|
|
6.16852810 5.34865000 10.10826331
|
|
6.18367190 5.34865000 5.05336331
|
|
6.16891102 8.91441310 2.52648957
|
|
6.18328898 7.13153690 7.58138957
|
|
7.71255310 8.02297500 10.10826331
|
|
7.72769690 8.02297500 5.05336331
|
|
10.80098602 0.89144345 2.52648957
|
|
10.81536398 4.45721190 7.58138957
|
|
9.25657810 0.00000000 10.10826331
|
|
9.27172190 0.00000139 5.05336331
|
|
9.25696102 3.56576310 2.52648957
|
|
9.27133898 1.78288690 7.58138957
|
|
10.80060310 2.67432500 10.10826331
|
|
10.81574690 2.67432500 5.05336331
|
|
10.80098602 6.24008810 2.52648957
|
|
10.81536398 9.80586190 7.58138957
|
|
9.25657810 5.34865000 10.10826331
|
|
9.27172190 5.34865000 5.05336331
|
|
9.25696102 8.91441310 2.52648957
|
|
9.27133898 7.13153690 7.58138957
|
|
10.80060310 8.02297500 10.10826331
|
|
10.81574690 8.02297500 5.05336331
|
|
1.52800420 0.89144345 4.42749592
|
|
1.56004580 4.45721190 9.48239592
|
|
0.02000006 0.00000000 1.89352510
|
|
12.33219994 0.00000007 6.94842510
|
|
12.33617870 3.56576310 4.42749592
|
|
0.01602130 1.78288690 9.48239592
|
|
1.56402321 2.67432500 1.89352510
|
|
1.52402679 2.67432500 6.94842510
|
|
1.52800420 6.24008810 4.42749592
|
|
1.56004580 9.80586190 9.48239592
|
|
0.02000006 5.34865000 1.89352510
|
|
12.33219994 5.34865000 6.94842510
|
|
12.33617870 8.91441310 4.42749592
|
|
0.01602130 7.13153690 9.48239592
|
|
1.56402321 8.02297500 1.89352510
|
|
1.52402679 8.02297500 6.94842510
|
|
4.61605420 0.89144345 4.42749592
|
|
4.64809580 4.45721190 9.48239592
|
|
3.10804821 0.00000000 1.89352510
|
|
3.06805179 0.00000007 6.94842510
|
|
3.07202920 3.56576310 4.42749592
|
|
3.10407080 1.78288690 9.48239592
|
|
4.65207321 2.67432500 1.89352510
|
|
4.61207679 2.67432500 6.94842510
|
|
4.61605420 6.24008810 4.42749592
|
|
4.64809580 9.80586190 9.48239592
|
|
3.10804821 5.34865000 1.89352510
|
|
3.06805179 5.34865000 6.94842510
|
|
3.07202920 8.91441310 4.42749592
|
|
3.10407080 7.13153690 9.48239592
|
|
4.65207321 8.02297500 1.89352510
|
|
4.61207679 8.02297500 6.94842510
|
|
7.70410420 0.89144345 4.42749592
|
|
7.73614580 4.45721190 9.48239592
|
|
6.19609821 0.00000000 1.89352510
|
|
6.15610179 0.00000007 6.94842510
|
|
6.16007920 3.56576310 4.42749592
|
|
6.19212080 1.78288690 9.48239592
|
|
7.74012321 2.67432500 1.89352510
|
|
7.70012679 2.67432500 6.94842510
|
|
7.70410420 6.24008810 4.42749592
|
|
7.73614580 9.80586190 9.48239592
|
|
6.19609821 5.34865000 1.89352510
|
|
6.15610179 5.34865000 6.94842510
|
|
6.16007920 8.91441310 4.42749592
|
|
6.19212080 7.13153690 9.48239592
|
|
7.74012321 8.02297500 1.89352510
|
|
7.70012679 8.02297500 6.94842510
|
|
10.79215420 0.89144345 4.42749592
|
|
10.82419580 4.45721190 9.48239592
|
|
9.28414821 0.00000000 1.89352510
|
|
9.24415179 0.00000007 6.94842510
|
|
9.24812920 3.56576310 4.42749592
|
|
9.28017080 1.78288690 9.48239592
|
|
10.82817321 2.67432500 1.89352510
|
|
10.78817679 2.67432500 6.94842510
|
|
10.79215420 6.24008810 4.42749592
|
|
10.82419580 9.80586190 9.48239592
|
|
9.28414821 5.34865000 1.89352510
|
|
9.24415179 5.34865000 6.94842510
|
|
9.24812920 8.91441310 4.42749592
|
|
9.28017080 7.13153690 9.48239592
|
|
10.82817321 8.02297500 1.89352510
|
|
10.78817679 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 0.7774: real time 1.0086
|
|
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 10011 (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 0.0753: real time 0.0753
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0735: real time 0.0738
|
|
SETDIJ: cpu time 0.0820: real time 0.0821
|
|
EDDAV: cpu time 17.9678: real time 18.0049
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.7923: real time 0.7930
|
|
MIXING: cpu time 0.0480: real time 0.0481
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.9688: real time 19.0071
|
|
|
|
eigenvalue-minimisations : 10462
|
|
total energy-change (2. order) :-0.9535233E+03 (-0.1186727E+03)
|
|
number of electron 512.0000030 magnetization
|
|
augmentation part -8.0609546 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21710E+01 rms(broyden)= 0.21709E+01
|
|
rms(prec ) = 0.22146E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.28838736
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.02456162
|
|
PAW double counting = 85178.94809149 -84100.28541511
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1103.78147814
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -953.52333475 eV
|
|
|
|
energy without entropy = -953.52333475 energy(sigma->0) = -953.52333475
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0488: real time 0.0489
|
|
SETDIJ: cpu time 0.0793: real time 0.0793
|
|
EDDAV: cpu time 17.8179: real time 17.8595
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 0.7585: real time 0.7592
|
|
MIXING: cpu time 0.0311: real time 0.0311
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.7408: real time 18.7833
|
|
|
|
eigenvalue-minimisations : 10639
|
|
total energy-change (2. order) :-0.1073300E+02 (-0.1212598E+02)
|
|
number of electron 512.0000032 magnetization
|
|
augmentation part -7.7957167 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16334E+01 rms(broyden)= 0.16334E+01
|
|
rms(prec ) = 0.16550E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7255
|
|
1.7255
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2039.86552812
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.74508383
|
|
PAW double counting = 80483.95038875 -79405.14714204
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1075.76452729
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.25633382 eV
|
|
|
|
energy without entropy = -964.25633382 energy(sigma->0) = -964.25633382
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0557: real time 0.0558
|
|
SETDIJ: cpu time 0.0801: real time 0.0803
|
|
EDDAV: cpu time 17.9113: real time 17.9608
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7808: real time 0.7826
|
|
MIXING: cpu time 0.0353: real time 0.0354
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.8687: real time 18.9205
|
|
|
|
eigenvalue-minimisations : 10575
|
|
total energy-change (2. order) : 0.4067236E+00 (-0.3505579E+00)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8996887 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.55429E+00 rms(broyden)= 0.55429E+00
|
|
rms(prec ) = 0.55549E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7339
|
|
0.9830 2.4849
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2061.94993168
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.37783790
|
|
PAW double counting = 70788.84931455 -69710.46927593
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.04610848
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.84961021 eV
|
|
|
|
energy without entropy = -963.84961021 energy(sigma->0) = -963.84961021
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0466: real time 0.0467
|
|
SETDIJ: cpu time 0.0809: real time 0.0810
|
|
EDDAV: cpu time 18.4816: real time 18.5310
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7846: real time 0.7852
|
|
MIXING: cpu time 0.0516: real time 0.0516
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.4508: real time 19.5009
|
|
|
|
eigenvalue-minimisations : 10920
|
|
total energy-change (2. order) :-0.5776586E-01 (-0.5893722E-01)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.9161026 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10303E+00 rms(broyden)= 0.10303E+00
|
|
rms(prec ) = 0.11774E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6114
|
|
2.4917 0.9953 1.3472
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2062.75097930
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.43306379
|
|
PAW double counting = 66199.43920453 -65121.24640210
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1097.92140054
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.90737608 eV
|
|
|
|
energy without entropy = -963.90737608 energy(sigma->0) = -963.90737608
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0501: real time 0.0502
|
|
SETDIJ: cpu time 0.0798: real time 0.0798
|
|
EDDAV: cpu time 18.0138: real time 18.0457
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7986: real time 0.7995
|
|
MIXING: cpu time 0.0570: real time 0.0568
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.0049: real time 19.0376
|
|
|
|
eigenvalue-minimisations : 10472
|
|
total energy-change (2. order) : 0.2277667E-01 (-0.9215557E-02)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8787687 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37125E-01 rms(broyden)= 0.37120E-01
|
|
rms(prec ) = 0.39046E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6182
|
|
2.6024 0.9713 1.4496 1.4496
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2057.85335558
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.05866871
|
|
PAW double counting = 65968.37876555 -64890.17267268
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.40765812
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88459941 eV
|
|
|
|
energy without entropy = -963.88459941 energy(sigma->0) = -963.88459941
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0533: real time 0.0535
|
|
SETDIJ: cpu time 0.0810: real time 0.0811
|
|
EDDAV: cpu time 18.0972: real time 18.1322
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.7889: real time 0.7892
|
|
MIXING: cpu time 0.0595: real time 0.0596
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.0854: real time 19.1210
|
|
|
|
eigenvalue-minimisations : 10470
|
|
total energy-change (2. order) :-0.3897877E-03 (-0.1215474E-02)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8839678 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11783E-01 rms(broyden)= 0.11783E-01
|
|
rms(prec ) = 0.12808E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5491
|
|
2.5448 1.5457 1.5457 1.0547 1.0547
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2059.09069673
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.15081472
|
|
PAW double counting = 65831.65235359 -64753.45025274
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.55645550
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88498920 eV
|
|
|
|
energy without entropy = -963.88498920 energy(sigma->0) = -963.88498920
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0558: real time 0.0555
|
|
SETDIJ: cpu time 0.0801: real time 0.0801
|
|
EDDAV: cpu time 18.5297: real time 18.5636
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.8243: real time 0.8245
|
|
MIXING: cpu time 0.0653: real time 0.0654
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.5606: real time 19.5944
|
|
|
|
eigenvalue-minimisations : 10648
|
|
total energy-change (2. order) : 0.1185195E-03 (-0.1099868E-03)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8828112 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.29555E-02 rms(broyden)= 0.29550E-02
|
|
rms(prec ) = 0.31240E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4994
|
|
2.5718 1.6808 1.6808 0.9239 1.0696 1.0696
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.82621946
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13215887
|
|
PAW double counting = 65887.63959715 -64809.43143781
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.30469410
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88487068 eV
|
|
|
|
energy without entropy = -963.88487068 energy(sigma->0) = -963.88487068
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0599: real time 0.0600
|
|
SETDIJ: cpu time 0.0817: real time 0.0818
|
|
EDDAV: cpu time 18.2804: real time 18.3099
|
|
DOS: cpu time 0.0056: real time 0.0054
|
|
CHARGE: cpu time 0.8154: real time 0.8157
|
|
MIXING: cpu time 0.0440: real time 0.0441
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.2871: real time 19.3169
|
|
|
|
eigenvalue-minimisations : 10392
|
|
total energy-change (2. order) :-0.1130428E-04 (-0.1413145E-04)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8827405 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14946E-02 rms(broyden)= 0.14945E-02
|
|
rms(prec ) = 0.16255E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4398
|
|
2.5492 1.6613 1.6613 0.9951 0.9951 1.1084 1.1084
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.82681417
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13260616
|
|
PAW double counting = 65887.18005597 -64808.97079622
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.30372982
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488198 eV
|
|
|
|
energy without entropy = -963.88488198 energy(sigma->0) = -963.88488198
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0636: real time 0.0636
|
|
SETDIJ: cpu time 0.0811: real time 0.0812
|
|
EDDAV: cpu time 18.1498: real time 18.1791
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.8000: real time 0.8007
|
|
MIXING: cpu time 0.0546: real time 0.0546
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.1545: real time 19.1845
|
|
|
|
eigenvalue-minimisations : 10528
|
|
total energy-change (2. order) : 0.9798798E-06 (-0.1720919E-05)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8823164 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65393E-03 rms(broyden)= 0.65381E-03
|
|
rms(prec ) = 0.67240E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4760
|
|
2.5504 1.9084 1.9084 0.9572 1.0426 1.1544 1.1433 1.1433
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.78161244
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12952137
|
|
PAW double counting = 65895.58946269 -64817.37931291
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26072381
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488100 eV
|
|
|
|
energy without entropy = -963.88488100 energy(sigma->0) = -963.88488100
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0493: real time 0.0493
|
|
SETDIJ: cpu time 0.0797: real time 0.0798
|
|
EDDAV: cpu time 18.2157: real time 18.2533
|
|
DOS: cpu time 0.0054: real time 0.0054
|
|
CHARGE: cpu time 0.8391: real time 0.8396
|
|
MIXING: cpu time 0.0654: real time 0.0654
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.2547: real time 19.2927
|
|
|
|
eigenvalue-minimisations : 10350
|
|
total energy-change (2. order) : 0.2800614E-06 (-0.2390574E-06)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8824195 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.23453E-03 rms(broyden)= 0.23450E-03
|
|
rms(prec ) = 0.25390E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4811
|
|
2.5356 2.5356 1.6117 1.6117 1.0693 1.0693 0.9653 0.9653 0.9660
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.79076178
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13055577
|
|
PAW double counting = 65899.53884479 -64821.32805914
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26820316
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488072 eV
|
|
|
|
energy without entropy = -963.88488072 energy(sigma->0) = -963.88488072
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0622: real time 0.0623
|
|
SETDIJ: cpu time 0.0806: real time 0.0807
|
|
EDDAV: cpu time 17.8970: real time 17.9362
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.8065: real time 0.8069
|
|
MIXING: cpu time 0.0708: real time 0.0710
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.9226: real time 18.9625
|
|
|
|
eigenvalue-minimisations : 10271
|
|
total energy-change (2. order) :-0.1151875E-06 (-0.3865122E-07)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8823274 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.72155E-04 rms(broyden)= 0.72137E-04
|
|
rms(prec ) = 0.77420E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4553
|
|
2.6041 2.6041 1.6467 1.6467 1.0856 1.0856 1.0201 1.0201 0.9200 0.9200
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.77461563
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12948960
|
|
PAW double counting = 65901.33854821 -64823.12747201
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25283252
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488084 eV
|
|
|
|
energy without entropy = -963.88488084 energy(sigma->0) = -963.88488084
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0576: real time 0.0578
|
|
SETDIJ: cpu time 0.0808: real time 0.0808
|
|
EDDAV: cpu time 18.1751: real time 18.2093
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 0.7906: real time 0.7909
|
|
MIXING: cpu time 0.0646: real time 0.0648
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.1739: real time 19.2089
|
|
|
|
eigenvalue-minimisations : 10496
|
|
total energy-change (2. order) : 0.4775643E-07 (-0.3978916E-08)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8823230 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.59015E-04 rms(broyden)= 0.59011E-04
|
|
rms(prec ) = 0.63362E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.5196
|
|
2.8086 2.5240 2.1973 1.5848 1.5848 1.0575 1.0575 1.1259 0.9767 0.9767
|
|
0.8218
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.77654596
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12966489
|
|
PAW double counting = 65901.36081052 -64823.14973378
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25458708
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488079 eV
|
|
|
|
energy without entropy = -963.88488079 energy(sigma->0) = -963.88488079
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0533: real time 0.0533
|
|
SETDIJ: cpu time 0.0812: real time 0.0811
|
|
EDDAV: cpu time 18.1543: real time 18.1957
|
|
DOS: cpu time 0.0053: real time 0.0053
|
|
CHARGE: cpu time 0.8216: real time 0.8219
|
|
MIXING: cpu time 0.0801: real time 0.0801
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.1957: real time 19.2374
|
|
|
|
eigenvalue-minimisations : 10259
|
|
total energy-change (2. order) : 0.7248514E-07 (-0.3350115E-08)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8823546 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19190E-04 rms(broyden)= 0.19183E-04
|
|
rms(prec ) = 0.22987E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4677
|
|
2.6981 2.4232 2.4232 1.5438 1.5438 1.0481 1.0481 1.0500 1.0500 0.9246
|
|
0.9297 0.9297
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.78103621
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13002268
|
|
PAW double counting = 65901.17872912 -64822.96769266
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25875989
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488072 eV
|
|
|
|
energy without entropy = -963.88488072 energy(sigma->0) = -963.88488072
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0578: real time 0.0577
|
|
SETDIJ: cpu time 0.0809: real time 0.0810
|
|
EDDAV: cpu time 17.2417: real time 17.2812
|
|
DOS: cpu time 0.0055: real time 0.0055
|
|
CHARGE: cpu time 0.7986: real time 0.7993
|
|
MIXING: cpu time 0.0725: real time 0.0727
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.2570: real time 18.2973
|
|
|
|
eigenvalue-minimisations : 9614
|
|
total energy-change (2. order) :-0.2965703E-07 (-0.6011657E-09)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8823445 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46425E-05 rms(broyden)= 0.46415E-05
|
|
rms(prec ) = 0.49816E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4690
|
|
2.7505 2.5082 2.5082 1.6006 1.6006 1.1710 1.1710 1.0167 1.0167 0.9675
|
|
0.9675 0.9864 0.8323
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.77957038
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12990799
|
|
PAW double counting = 65901.11557473 -64822.90454121
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25741166
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488075 eV
|
|
|
|
energy without entropy = -963.88488075 energy(sigma->0) = -963.88488075
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0643: real time 0.0644
|
|
SETDIJ: cpu time 0.0812: real time 0.0810
|
|
EDDAV: cpu time 12.1211: real time 12.1457
|
|
DOS: cpu time 0.0053: real time 0.0054
|
|
CHARGE: cpu time 0.7940: real time 0.7941
|
|
MIXING: cpu time 0.0520: real time 0.0521
|
|
--------------------------------------------
|
|
LOOP: cpu time 13.1180: real time 13.1427
|
|
|
|
eigenvalue-minimisations : 5757
|
|
total energy-change (2. order) : 0.5785978E-08 (-0.4954248E-10)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8823440 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.25736E-05 rms(broyden)= 0.25732E-05
|
|
rms(prec ) = 0.28152E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4496
|
|
2.6499 2.4745 2.4745 1.6070 1.6070 1.3277 1.3277 1.0494 1.0494 0.9769
|
|
0.9550 0.9550 0.9199 0.9199
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.77966158
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12991510
|
|
PAW double counting = 65901.11724459 -64822.90621200
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25749668
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488074 eV
|
|
|
|
energy without entropy = -963.88488074 energy(sigma->0) = -963.88488074
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0568: real time 0.0570
|
|
SETDIJ: cpu time 0.0804: real time 0.0803
|
|
EDDAV: cpu time 11.9245: real time 11.9472
|
|
DOS: cpu time 0.0054: real time 0.0055
|
|
CHARGE: cpu time 0.8026: real time 0.8028
|
|
MIXING: cpu time 0.0692: real time 0.0693
|
|
--------------------------------------------
|
|
LOOP: cpu time 12.9389: real time 12.9619
|
|
|
|
eigenvalue-minimisations : 5679
|
|
total energy-change (2. order) :-0.2601837E-08 (-0.1656677E-10)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8823430 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16400E-05 rms(broyden)= 0.16396E-05
|
|
rms(prec ) = 0.18882E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4640
|
|
2.5999 2.5066 2.5066 1.7461 1.4786 1.4786 1.3398 1.3398 1.0271 1.0271
|
|
1.1902 0.9749 0.9749 0.8847 0.8847
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.77951846
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12990390
|
|
PAW double counting = 65901.11730963 -64822.90627595
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25736366
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488075 eV
|
|
|
|
energy without entropy = -963.88488075 energy(sigma->0) = -963.88488075
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0539: real time 0.0539
|
|
SETDIJ: cpu time 0.0816: real time 0.0815
|
|
EDDAV: cpu time 12.2052: real time 12.2323
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
--------------------------------------------
|
|
LOOP: cpu time 12.3463: real time 12.3733
|
|
|
|
eigenvalue-minimisations : 5695
|
|
total energy-change (2. order) :-0.3483365E-09 (-0.7126089E-11)
|
|
number of electron 512.0000031 magnetization
|
|
augmentation part -7.8823430 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.24346107
|
|
-Hartree energ DENC = -2058.77949101
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12990208
|
|
PAW double counting = 65901.11779102 -64822.90675662
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25733731
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488075 eV
|
|
|
|
energy without entropy = -963.88488075 energy(sigma->0) = -963.88488075
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5176 2 -80.5176 3 -80.4758 4 -80.4759 5 -80.5176
|
|
6 -80.5176 7 -80.4759 8 -80.4758 9 -80.5176 10 -80.5176
|
|
11 -80.4759 12 -80.4759 13 -80.5176 14 -80.5176 15 -80.4758
|
|
16 -80.4759 17 -80.5176 18 -80.5176 19 -80.4758 20 -80.4759
|
|
21 -80.5176 22 -80.5176 23 -80.4759 24 -80.4758 25 -80.5176
|
|
26 -80.5176 27 -80.4759 28 -80.4759 29 -80.5176 30 -80.5176
|
|
31 -80.4759 32 -80.4759 33 -80.5176 34 -80.5176 35 -80.4758
|
|
36 -80.4759 37 -80.5176 38 -80.5176 39 -80.4759 40 -80.4758
|
|
41 -80.5176 42 -80.5176 43 -80.4759 44 -80.4759 45 -80.5176
|
|
46 -80.5176 47 -80.4759 48 -80.4759 49 -80.5176 50 -80.5176
|
|
51 -80.4759 52 -80.4759 53 -80.5176 54 -80.5176 55 -80.4759
|
|
56 -80.4758 57 -80.5176 58 -80.5176 59 -80.4759 60 -80.4759
|
|
61 -80.5176 62 -80.5176 63 -80.4759 64 -80.4758 65 -44.9022
|
|
66 -44.9022 67 -44.9634 68 -44.9634 69 -44.9022 70 -44.9022
|
|
71 -44.9634 72 -44.9634 73 -44.9022 74 -44.9022 75 -44.9634
|
|
76 -44.9634 77 -44.9022 78 -44.9022 79 -44.9634 80 -44.9634
|
|
81 -44.9022 82 -44.9022 83 -44.9634 84 -44.9634 85 -44.9022
|
|
86 -44.9022 87 -44.9634 88 -44.9634 89 -44.9022 90 -44.9022
|
|
91 -44.9634 92 -44.9634 93 -44.9022 94 -44.9022 95 -44.9634
|
|
96 -44.9634 97 -44.9022 98 -44.9022 99 -44.9634 100 -44.9634
|
|
101 -44.9022 102 -44.9022 103 -44.9634 104 -44.9634 105 -44.9022
|
|
106 -44.9022 107 -44.9634 108 -44.9634 109 -44.9022 110 -44.9022
|
|
111 -44.9634 112 -44.9634 113 -44.9022 114 -44.9022 115 -44.9634
|
|
116 -44.9634 117 -44.9022 118 -44.9022 119 -44.9634 120 -44.9634
|
|
121 -44.9022 122 -44.9022 123 -44.9634 124 -44.9634 125 -44.9022
|
|
126 -44.9022 127 -44.9634 128 -44.9634
|
|
|
|
|
|
|
|
E-fermi : 9.0619 XC(G=0): -11.3152 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0618629802
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3382 2.00000
|
|
2 -6.5400 2.00000
|
|
3 -6.5400 2.00000
|
|
4 -6.2803 2.00000
|
|
5 -6.2803 2.00000
|
|
6 -6.1699 2.00000
|
|
7 -6.1338 2.00000
|
|
8 -5.5287 2.00000
|
|
9 -5.5287 2.00000
|
|
10 -5.5157 2.00000
|
|
11 -5.5157 2.00000
|
|
12 -5.4029 2.00000
|
|
13 -5.4029 2.00000
|
|
14 -5.3622 2.00000
|
|
15 -5.3622 2.00000
|
|
16 -5.1567 2.00000
|
|
17 -5.1567 2.00000
|
|
18 -5.1138 2.00000
|
|
19 -5.1138 2.00000
|
|
20 -4.4595 2.00000
|
|
21 -4.4595 2.00000
|
|
22 -4.4419 2.00000
|
|
23 -4.4419 2.00000
|
|
24 -4.4041 2.00000
|
|
25 -4.4041 2.00000
|
|
26 -4.3957 2.00000
|
|
27 -4.3957 2.00000
|
|
28 -4.3566 2.00000
|
|
29 -4.3566 2.00000
|
|
30 -3.9934 2.00000
|
|
31 -3.9535 2.00000
|
|
32 -3.9114 2.00000
|
|
33 -3.8069 2.00000
|
|
34 -3.4507 2.00000
|
|
35 -3.4432 2.00000
|
|
36 -3.4432 2.00000
|
|
37 -3.4202 2.00000
|
|
38 -3.3915 2.00000
|
|
39 -3.3779 2.00000
|
|
40 -3.3779 2.00000
|
|
41 -3.2899 2.00000
|
|
42 -3.2899 2.00000
|
|
43 -3.1786 2.00000
|
|
44 -3.1732 2.00000
|
|
45 -3.1661 2.00000
|
|
46 -3.1561 2.00000
|
|
47 -3.1561 2.00000
|
|
48 -2.9626 2.00000
|
|
49 -2.9626 2.00000
|
|
50 -2.9033 2.00000
|
|
51 -2.9033 2.00000
|
|
52 -2.7439 2.00000
|
|
53 -2.7439 2.00000
|
|
54 -2.4776 2.00000
|
|
55 -2.4743 2.00000
|
|
56 -2.4743 2.00000
|
|
57 -2.4716 2.00000
|
|
58 -2.4716 2.00000
|
|
59 -2.4427 2.00000
|
|
60 -2.4354 2.00000
|
|
61 -2.4354 2.00000
|
|
62 -2.4108 2.00000
|
|
63 -2.1375 2.00000
|
|
64 -2.1375 2.00000
|
|
65 -0.4856 2.00000
|
|
66 -0.4631 2.00000
|
|
67 -0.4203 2.00000
|
|
68 -0.3742 2.00000
|
|
69 -0.1612 2.00000
|
|
70 -0.1269 2.00000
|
|
71 -0.0953 2.00000
|
|
72 0.2186 2.00000
|
|
73 0.2186 2.00000
|
|
74 0.2204 2.00000
|
|
75 0.2204 2.00000
|
|
76 0.4191 2.00000
|
|
77 0.4191 2.00000
|
|
78 0.5108 2.00000
|
|
79 0.5108 2.00000
|
|
80 0.8389 2.00000
|
|
81 0.8389 2.00000
|
|
82 0.8468 2.00000
|
|
83 0.8468 2.00000
|
|
84 0.8494 2.00000
|
|
85 0.8494 2.00000
|
|
86 0.9763 2.00000
|
|
87 0.9763 2.00000
|
|
88 1.0421 2.00000
|
|
89 1.0741 2.00000
|
|
90 1.1135 2.00000
|
|
91 1.2423 2.00000
|
|
92 1.2423 2.00000
|
|
93 1.2611 2.00000
|
|
94 1.2611 2.00000
|
|
95 1.4135 2.00000
|
|
96 1.4835 2.00000
|
|
97 1.5527 2.00000
|
|
98 1.6456 2.00000
|
|
99 1.6456 2.00000
|
|
100 1.7765 2.00000
|
|
101 1.7765 2.00000
|
|
102 1.8796 2.00000
|
|
103 1.8796 2.00000
|
|
104 2.1513 2.00000
|
|
105 2.1513 2.00000
|
|
106 2.2113 2.00000
|
|
107 2.2113 2.00000
|
|
108 2.2682 2.00000
|
|
109 2.2682 2.00000
|
|
110 2.2971 2.00000
|
|
111 2.2971 2.00000
|
|
112 2.5051 2.00000
|
|
113 2.5051 2.00000
|
|
114 2.5847 2.00000
|
|
115 2.5847 2.00000
|
|
116 2.6998 2.00000
|
|
117 2.6998 2.00000
|
|
118 2.7815 2.00000
|
|
119 2.7815 2.00000
|
|
120 2.8089 2.00000
|
|
121 2.8089 2.00000
|
|
122 2.9620 2.00000
|
|
123 2.9620 2.00000
|
|
124 3.1664 2.00000
|
|
125 3.1664 2.00000
|
|
126 3.1980 2.00000
|
|
127 3.2073 2.00000
|
|
128 3.2187 2.00000
|
|
129 3.4826 2.00000
|
|
130 3.4826 2.00000
|
|
131 3.4921 2.00000
|
|
132 3.4921 2.00000
|
|
133 3.5001 2.00000
|
|
134 3.5001 2.00000
|
|
135 3.5547 2.00000
|
|
136 3.5547 2.00000
|
|
137 3.6037 2.00000
|
|
138 3.6037 2.00000
|
|
139 3.6039 2.00000
|
|
140 3.6039 2.00000
|
|
141 3.6324 2.00000
|
|
142 3.6324 2.00000
|
|
143 3.7094 2.00000
|
|
144 3.7485 2.00000
|
|
145 3.8867 2.00000
|
|
146 3.8867 2.00000
|
|
147 3.9997 2.00000
|
|
148 4.0095 2.00000
|
|
149 4.0197 2.00000
|
|
150 4.0960 2.00000
|
|
151 4.0960 2.00000
|
|
152 4.3955 2.00000
|
|
153 4.3955 2.00000
|
|
154 4.4488 2.00000
|
|
155 4.4488 2.00000
|
|
156 4.4692 2.00000
|
|
157 4.4692 2.00000
|
|
158 4.5815 2.00000
|
|
159 4.5816 2.00000
|
|
160 4.7887 2.00000
|
|
161 4.7887 2.00000
|
|
162 4.7983 2.00000
|
|
163 4.8277 2.00000
|
|
164 4.8277 2.00000
|
|
165 4.8478 2.00000
|
|
166 4.8893 2.00000
|
|
167 4.8902 2.00000
|
|
168 4.8902 2.00000
|
|
169 4.9435 2.00000
|
|
170 4.9435 2.00000
|
|
171 4.9884 2.00000
|
|
172 4.9884 2.00000
|
|
173 5.0274 2.00000
|
|
174 5.0274 2.00000
|
|
175 5.1543 2.00000
|
|
176 5.1543 2.00000
|
|
177 5.3151 2.00000
|
|
178 5.3151 2.00000
|
|
179 5.3669 2.00000
|
|
180 5.3669 2.00000
|
|
181 5.3751 2.00000
|
|
182 5.3751 2.00000
|
|
183 5.4293 2.00000
|
|
184 5.4293 2.00000
|
|
185 5.4331 2.00000
|
|
186 5.4331 2.00000
|
|
187 5.4596 2.00000
|
|
188 5.4596 2.00000
|
|
189 5.4942 2.00000
|
|
190 5.4942 2.00000
|
|
191 5.4989 2.00000
|
|
192 5.4989 2.00000
|
|
193 5.6477 2.00000
|
|
194 5.6499 2.00000
|
|
195 5.6499 2.00000
|
|
196 5.6814 2.00000
|
|
197 5.6998 2.00000
|
|
198 5.6998 2.00000
|
|
199 5.7024 2.00000
|
|
200 5.7173 2.00000
|
|
201 5.7173 2.00000
|
|
202 5.7296 2.00000
|
|
203 5.7540 2.00000
|
|
204 5.7756 2.00000
|
|
205 5.7883 2.00000
|
|
206 5.7883 2.00000
|
|
207 5.8632 2.00000
|
|
208 5.8650 2.00000
|
|
209 5.8706 2.00000
|
|
210 5.9352 2.00000
|
|
211 5.9352 2.00000
|
|
212 5.9582 2.00000
|
|
213 5.9582 2.00000
|
|
214 6.1149 2.00000
|
|
215 6.1149 2.00000
|
|
216 6.1187 2.00000
|
|
217 6.1187 2.00000
|
|
218 6.3600 2.00000
|
|
219 6.3600 2.00000
|
|
220 6.4217 2.00000
|
|
221 6.4217 2.00000
|
|
222 6.4301 2.00000
|
|
223 6.4301 2.00000
|
|
224 6.4653 2.00000
|
|
225 6.4653 2.00000
|
|
226 6.4725 2.00000
|
|
227 6.5102 2.00000
|
|
228 6.5402 2.00000
|
|
229 6.5734 2.00000
|
|
230 6.5734 2.00000
|
|
231 6.7367 2.00000
|
|
232 6.7367 2.00000
|
|
233 6.7901 2.00000
|
|
234 6.8212 2.00000
|
|
235 6.8212 2.00000
|
|
236 6.8296 2.00000
|
|
237 6.8296 2.00000
|
|
238 6.8984 2.00000
|
|
239 6.9637 2.00000
|
|
240 6.9978 2.00000
|
|
241 7.0195 2.00000
|
|
242 7.2300 2.00000
|
|
243 7.2300 2.00000
|
|
244 7.2433 2.00000
|
|
245 7.2486 2.00000
|
|
246 7.2486 2.00000
|
|
247 7.4121 2.00000
|
|
248 7.4609 2.00000
|
|
249 7.5368 2.00000
|
|
250 7.5369 2.00000
|
|
251 7.5559 2.00000
|
|
252 7.5559 2.00000
|
|
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124 2.9954 2.00000
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134 3.4579 2.00000
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135 3.6576 2.00000
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138 3.7482 2.00000
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139 3.7667 2.00000
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140 3.7730 2.00000
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141 3.7789 2.00000
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142 3.7966 2.00000
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143 3.8137 2.00000
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144 3.8512 2.00000
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145 3.9386 2.00000
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146 4.1163 2.00000
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147 4.1252 2.00000
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148 4.1520 2.00000
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149 4.1753 2.00000
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150 4.1934 2.00000
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152 4.2586 2.00000
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153 4.3408 2.00000
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154 4.3838 2.00000
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155 4.3852 2.00000
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156 4.5101 2.00000
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157 4.5829 2.00000
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158 4.6119 2.00000
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160 4.6552 2.00000
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161 4.7035 2.00000
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162 4.7140 2.00000
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163 4.7544 2.00000
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164 4.7710 2.00000
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165 4.8148 2.00000
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167 4.9080 2.00000
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168 5.0421 2.00000
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172 5.1784 2.00000
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173 5.1855 2.00000
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174 5.1930 2.00000
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176 5.2178 2.00000
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177 5.2249 2.00000
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178 5.2382 2.00000
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179 5.2382 2.00000
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180 5.2425 2.00000
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183 5.2986 2.00000
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184 5.3173 2.00000
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185 5.3351 2.00000
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186 5.3817 2.00000
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187 5.3900 2.00000
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188 5.4396 2.00000
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189 5.4956 2.00000
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190 5.5123 2.00000
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191 5.5162 2.00000
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192 5.5642 2.00000
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193 5.5761 2.00000
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194 5.5849 2.00000
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195 5.5880 2.00000
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196 5.5910 2.00000
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198 5.6329 2.00000
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200 5.6949 2.00000
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201 5.7368 2.00000
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203 5.8621 2.00000
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204 5.8659 2.00000
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205 5.9003 2.00000
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206 5.9183 2.00000
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207 5.9492 2.00000
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208 5.9612 2.00000
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209 5.9695 2.00000
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210 5.9733 2.00000
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211 6.0076 2.00000
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212 6.0470 2.00000
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213 6.0792 2.00000
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214 6.1603 2.00000
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215 6.1634 2.00000
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216 6.2074 2.00000
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217 6.2511 2.00000
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219 6.3395 2.00000
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221 6.4138 2.00000
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224 6.4467 2.00000
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225 6.4597 2.00000
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226 6.4978 2.00000
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227 6.5037 2.00000
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228 6.5293 2.00000
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231 6.5639 2.00000
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232 6.5969 2.00000
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233 6.6018 2.00000
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234 6.6358 2.00000
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240 6.9470 2.00000
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241 7.0964 2.00000
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242 7.1278 2.00000
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243 7.1496 2.00000
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244 7.1529 2.00000
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247 7.2509 2.00000
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248 7.2520 2.00000
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249 7.3019 2.00000
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250 7.3169 2.00000
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255 7.9659 2.00000
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256 8.0464 2.00000
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257 10.4969 0.00000
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258 10.5742 0.00000
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259 10.6248 0.00000
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260 10.6754 0.00000
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261 10.7024 0.00000
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263 11.1242 0.00000
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264 11.1943 0.00000
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265 11.2111 0.00000
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266 11.3811 0.00000
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268 11.8015 0.00000
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269 12.0002 0.00000
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270 12.0387 0.00000
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271 12.0660 0.00000
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275 12.3394 0.00000
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287 12.9098 0.00000
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288 12.9237 0.00000
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290 12.9801 0.00000
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292 13.0195 0.00000
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293 13.0261 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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104 1.9555 2.00000
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105 2.1875 2.00000
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106 2.2016 2.00000
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107 2.3097 2.00000
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108 2.4094 2.00000
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293 13.1558 0.00000
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310 13.7874 0.00000
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k-point 5 : -0.3333 0.3333 0.0000
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139 3.7558 2.00000
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140 3.7660 2.00000
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141 3.7700 2.00000
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142 3.7820 2.00000
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144 3.8424 2.00000
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145 3.8658 2.00000
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146 3.9121 2.00000
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147 3.9757 2.00000
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148 4.0132 2.00000
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149 4.0632 2.00000
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150 4.0633 2.00000
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151 4.2700 2.00000
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152 4.3403 2.00000
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153 4.3766 2.00000
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154 4.3820 2.00000
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155 4.3827 2.00000
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156 4.5537 2.00000
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157 4.5809 2.00000
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158 4.5972 2.00000
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159 4.6586 2.00000
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160 4.6714 2.00000
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161 4.6918 2.00000
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162 4.7492 2.00000
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163 4.7605 2.00000
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164 4.8447 2.00000
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165 4.9252 2.00000
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166 4.9328 2.00000
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167 4.9488 2.00000
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168 4.9794 2.00000
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169 4.9881 2.00000
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170 5.0122 2.00000
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171 5.0911 2.00000
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172 5.1051 2.00000
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173 5.1371 2.00000
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174 5.1461 2.00000
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175 5.1551 2.00000
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176 5.2194 2.00000
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177 5.2269 2.00000
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178 5.2398 2.00000
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179 5.2652 2.00000
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180 5.2727 2.00000
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181 5.3758 2.00000
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182 5.3858 2.00000
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183 5.4062 2.00000
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184 5.4255 2.00000
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185 5.4449 2.00000
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186 5.4513 2.00000
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187 5.4526 2.00000
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188 5.4944 2.00000
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189 5.5376 2.00000
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190 5.5601 2.00000
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191 5.5964 2.00000
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192 5.6039 2.00000
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193 5.6476 2.00000
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194 5.6783 2.00000
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195 5.6915 2.00000
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196 5.6938 2.00000
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197 5.7141 2.00000
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198 5.7667 2.00000
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199 5.7861 2.00000
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200 5.8379 2.00000
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201 5.8509 2.00000
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202 5.8592 2.00000
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203 5.8788 2.00000
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204 5.9172 2.00000
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205 5.9450 2.00000
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206 5.9641 2.00000
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207 5.9705 2.00000
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208 5.9716 2.00000
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209 5.9994 2.00000
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210 6.0976 2.00000
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211 6.1033 2.00000
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212 6.1074 2.00000
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213 6.1091 2.00000
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214 6.1221 2.00000
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215 6.1704 2.00000
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216 6.1808 2.00000
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217 6.1877 2.00000
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218 6.2065 2.00000
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219 6.2380 2.00000
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220 6.2902 2.00000
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221 6.2926 2.00000
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222 6.2977 2.00000
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223 6.3137 2.00000
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224 6.3305 2.00000
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225 6.3847 2.00000
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226 6.4412 2.00000
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227 6.4681 2.00000
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228 6.5201 2.00000
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229 6.5361 2.00000
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230 6.5529 2.00000
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231 6.5652 2.00000
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232 6.6022 2.00000
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233 6.6087 2.00000
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234 6.6258 2.00000
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235 6.6857 2.00000
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236 6.7005 2.00000
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237 6.7592 2.00000
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238 6.8282 2.00000
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239 6.8965 2.00000
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240 6.9299 2.00000
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241 6.9345 2.00000
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242 6.9404 2.00000
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243 6.9841 2.00000
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244 7.0342 2.00000
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245 7.0471 2.00000
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246 7.0480 2.00000
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247 7.2744 2.00000
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248 7.3021 2.00000
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249 7.4933 2.00000
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250 7.5055 2.00000
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251 7.5942 2.00000
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252 7.6929 2.00000
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253 7.7209 2.00000
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254 7.8434 2.00000
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255 7.8850 2.00000
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256 7.9069 2.00000
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257 10.7190 0.00000
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258 10.8622 0.00000
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259 10.8723 0.00000
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260 10.9693 0.00000
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261 11.0995 0.00000
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262 11.1862 0.00000
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263 11.3342 0.00000
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264 11.3548 0.00000
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265 11.3939 0.00000
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266 11.4556 0.00000
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267 11.5464 0.00000
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268 11.5575 0.00000
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269 11.6189 0.00000
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270 11.6820 0.00000
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271 11.7333 0.00000
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272 11.8839 0.00000
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273 11.8973 0.00000
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274 12.0519 0.00000
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275 12.0933 0.00000
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276 12.2101 0.00000
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277 12.2123 0.00000
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278 12.2409 0.00000
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279 12.3241 0.00000
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280 12.4738 0.00000
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281 12.5987 0.00000
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282 12.6030 0.00000
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283 12.7087 0.00000
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284 12.7268 0.00000
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285 12.7919 0.00000
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286 12.8468 0.00000
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287 12.8540 0.00000
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288 12.8674 0.00000
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289 12.9449 0.00000
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290 13.0007 0.00000
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291 13.0804 0.00000
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292 13.1102 0.00000
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293 13.1793 0.00000
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294 13.1829 0.00000
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295 13.2249 0.00000
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296 13.2444 0.00000
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297 13.3326 0.00000
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298 13.3837 0.00000
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299 13.3851 0.00000
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300 13.4832 0.00000
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301 13.5170 0.00000
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303 13.5541 0.00000
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304 13.5810 0.00000
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305 13.5876 0.00000
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306 13.6527 0.00000
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308 13.7333 0.00000
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309 13.7603 0.00000
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311 13.7894 0.00000
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312 13.7931 0.00000
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313 13.8773 0.00000
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314 13.9773 0.00000
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319 14.2692 0.00000
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320 14.3208 0.00000
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321 14.3842 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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1 -7.2034 2.00000
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k-point 8 : -0.3333 0.0000 0.3333
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band No. band energies occupation
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86 0.9418 2.00000
|
|
87 0.9868 2.00000
|
|
88 0.9931 2.00000
|
|
89 1.0095 2.00000
|
|
90 1.0992 2.00000
|
|
91 1.1353 2.00000
|
|
92 1.1412 2.00000
|
|
93 1.1557 2.00000
|
|
94 1.2105 2.00000
|
|
95 1.2487 2.00000
|
|
96 1.2633 2.00000
|
|
97 1.2739 2.00000
|
|
98 1.2910 2.00000
|
|
99 1.2952 2.00000
|
|
100 1.3252 2.00000
|
|
101 1.4025 2.00000
|
|
102 1.8271 2.00000
|
|
103 1.8477 2.00000
|
|
104 1.8677 2.00000
|
|
105 1.8776 2.00000
|
|
106 1.9442 2.00000
|
|
107 1.9877 2.00000
|
|
108 2.1204 2.00000
|
|
109 2.1220 2.00000
|
|
110 2.1574 2.00000
|
|
111 2.1663 2.00000
|
|
112 2.1737 2.00000
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|
113 2.1810 2.00000
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|
114 2.2260 2.00000
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115 2.5491 2.00000
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|
116 2.6487 2.00000
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|
117 2.6703 2.00000
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|
118 2.7242 2.00000
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|
119 2.7761 2.00000
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|
120 2.8319 2.00000
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|
121 2.9497 2.00000
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|
122 2.9797 2.00000
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|
123 3.0894 2.00000
|
|
124 3.0960 2.00000
|
|
125 3.0961 2.00000
|
|
126 3.1063 2.00000
|
|
127 3.1479 2.00000
|
|
128 3.2158 2.00000
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|
129 3.3383 2.00000
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|
130 3.3489 2.00000
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|
131 3.3798 2.00000
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|
132 3.4086 2.00000
|
|
133 3.4800 2.00000
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|
134 3.5391 2.00000
|
|
135 3.5508 2.00000
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|
136 3.5621 2.00000
|
|
137 3.6717 2.00000
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|
138 3.7081 2.00000
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|
139 3.8878 2.00000
|
|
140 3.8951 2.00000
|
|
141 4.0114 2.00000
|
|
142 4.0171 2.00000
|
|
143 4.0363 2.00000
|
|
144 4.0622 2.00000
|
|
145 4.1156 2.00000
|
|
146 4.1631 2.00000
|
|
147 4.1730 2.00000
|
|
148 4.2517 2.00000
|
|
149 4.2818 2.00000
|
|
150 4.3032 2.00000
|
|
151 4.3524 2.00000
|
|
152 4.3573 2.00000
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|
153 4.3752 2.00000
|
|
154 4.4125 2.00000
|
|
155 4.4445 2.00000
|
|
156 4.4448 2.00000
|
|
157 4.4746 2.00000
|
|
158 4.4862 2.00000
|
|
159 4.5226 2.00000
|
|
160 4.5370 2.00000
|
|
161 4.5480 2.00000
|
|
162 4.5926 2.00000
|
|
163 4.6339 2.00000
|
|
164 4.6664 2.00000
|
|
165 4.7045 2.00000
|
|
166 4.7221 2.00000
|
|
167 4.7678 2.00000
|
|
168 4.7723 2.00000
|
|
169 4.8674 2.00000
|
|
170 4.8897 2.00000
|
|
171 4.9123 2.00000
|
|
172 4.9158 2.00000
|
|
173 5.0682 2.00000
|
|
174 5.0845 2.00000
|
|
175 5.0884 2.00000
|
|
176 5.1332 2.00000
|
|
177 5.1586 2.00000
|
|
178 5.1675 2.00000
|
|
179 5.1901 2.00000
|
|
180 5.2147 2.00000
|
|
181 5.2264 2.00000
|
|
182 5.2845 2.00000
|
|
183 5.2871 2.00000
|
|
184 5.3043 2.00000
|
|
185 5.3330 2.00000
|
|
186 5.3615 2.00000
|
|
187 5.3653 2.00000
|
|
188 5.4059 2.00000
|
|
189 5.4095 2.00000
|
|
190 5.4984 2.00000
|
|
191 5.5436 2.00000
|
|
192 5.5935 2.00000
|
|
193 5.6131 2.00000
|
|
194 5.6593 2.00000
|
|
195 5.7180 2.00000
|
|
196 5.7382 2.00000
|
|
197 5.8287 2.00000
|
|
198 5.8348 2.00000
|
|
199 5.9284 2.00000
|
|
200 5.9938 2.00000
|
|
201 5.9939 2.00000
|
|
202 5.9948 2.00000
|
|
203 6.0108 2.00000
|
|
204 6.0465 2.00000
|
|
205 6.0950 2.00000
|
|
206 6.1066 2.00000
|
|
207 6.1072 2.00000
|
|
208 6.1201 2.00000
|
|
209 6.1210 2.00000
|
|
210 6.1273 2.00000
|
|
211 6.1424 2.00000
|
|
212 6.1455 2.00000
|
|
213 6.2254 2.00000
|
|
214 6.2267 2.00000
|
|
215 6.2988 2.00000
|
|
216 6.3256 2.00000
|
|
217 6.3632 2.00000
|
|
218 6.3655 2.00000
|
|
219 6.4108 2.00000
|
|
220 6.4225 2.00000
|
|
221 6.4271 2.00000
|
|
222 6.4341 2.00000
|
|
223 6.4486 2.00000
|
|
224 6.4753 2.00000
|
|
225 6.4805 2.00000
|
|
226 6.5290 2.00000
|
|
227 6.5376 2.00000
|
|
228 6.5796 2.00000
|
|
229 6.5912 2.00000
|
|
230 6.5915 2.00000
|
|
231 6.6116 2.00000
|
|
232 6.6240 2.00000
|
|
233 6.6303 2.00000
|
|
234 6.6618 2.00000
|
|
235 6.6981 2.00000
|
|
236 6.7178 2.00000
|
|
237 6.7587 2.00000
|
|
238 6.7656 2.00000
|
|
239 6.7683 2.00000
|
|
240 6.8167 2.00000
|
|
241 6.8943 2.00000
|
|
242 6.9480 2.00000
|
|
243 7.0140 2.00000
|
|
244 7.0889 2.00000
|
|
245 7.0989 2.00000
|
|
246 7.1080 2.00000
|
|
247 7.1786 2.00000
|
|
248 7.3568 2.00000
|
|
249 7.3734 2.00000
|
|
250 7.3941 2.00000
|
|
251 7.4130 2.00000
|
|
252 7.4625 2.00000
|
|
253 7.5493 2.00000
|
|
254 7.6379 2.00000
|
|
255 7.7245 2.00000
|
|
256 7.7602 2.00000
|
|
257 10.9008 0.00000
|
|
258 11.0320 0.00000
|
|
259 11.1372 0.00000
|
|
260 11.1885 0.00000
|
|
261 11.3054 0.00000
|
|
262 11.3236 0.00000
|
|
263 11.3591 0.00000
|
|
264 11.5406 0.00000
|
|
265 11.5510 0.00000
|
|
266 11.5531 0.00000
|
|
267 11.6345 0.00000
|
|
268 11.6455 0.00000
|
|
269 11.6673 0.00000
|
|
270 11.6744 0.00000
|
|
271 11.7121 0.00000
|
|
272 11.7740 0.00000
|
|
273 11.8440 0.00000
|
|
274 11.8987 0.00000
|
|
275 11.9076 0.00000
|
|
276 11.9406 0.00000
|
|
277 12.0493 0.00000
|
|
278 12.0913 0.00000
|
|
279 12.2331 0.00000
|
|
280 12.4090 0.00000
|
|
281 12.4492 0.00000
|
|
282 12.6623 0.00000
|
|
283 12.7166 0.00000
|
|
284 12.7847 0.00000
|
|
285 12.9155 0.00000
|
|
286 12.9640 0.00000
|
|
287 12.9765 0.00000
|
|
288 13.0169 0.00000
|
|
289 13.0421 0.00000
|
|
290 13.0559 0.00000
|
|
291 13.1408 0.00000
|
|
292 13.1479 0.00000
|
|
293 13.2295 0.00000
|
|
294 13.2345 0.00000
|
|
295 13.2657 0.00000
|
|
296 13.2713 0.00000
|
|
297 13.2887 0.00000
|
|
298 13.3171 0.00000
|
|
299 13.3180 0.00000
|
|
300 13.4535 0.00000
|
|
301 13.5541 0.00000
|
|
302 13.6041 0.00000
|
|
303 13.6567 0.00000
|
|
304 13.6680 0.00000
|
|
305 13.6759 0.00000
|
|
306 13.6865 0.00000
|
|
307 13.8032 0.00000
|
|
308 13.8531 0.00000
|
|
309 13.8677 0.00000
|
|
310 13.8768 0.00000
|
|
311 13.8857 0.00000
|
|
312 13.8912 0.00000
|
|
313 13.9618 0.00000
|
|
314 14.0451 0.00000
|
|
315 14.0733 0.00000
|
|
316 14.0830 0.00000
|
|
317 14.1197 0.00000
|
|
318 14.1606 0.00000
|
|
319 14.1986 0.00000
|
|
320 14.3159 0.00000
|
|
321 14.3267 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.219 -0.000 0.001 0.000 -0.000 0.001 0.000
|
|
25.219 35.186 -0.000 0.001 0.000 -0.000 0.001 0.000
|
|
-0.000 -0.000 4.122 0.000 0.000 7.679 0.000 0.000
|
|
0.001 0.001 0.000 4.122 0.000 0.000 7.679 0.000
|
|
0.000 0.000 0.000 0.000 4.122 0.000 0.000 7.680
|
|
-0.000 -0.000 7.679 0.000 0.000 14.317 0.000 0.000
|
|
0.001 0.001 0.000 7.679 0.000 0.000 14.317 0.000
|
|
0.000 0.000 0.000 0.000 7.680 0.000 0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.939 -3.580 -0.005 -0.044 -0.134 0.002 0.017 0.048
|
|
-3.580 1.755 0.002 0.024 0.068 -0.001 -0.009 -0.024
|
|
-0.005 0.002 3.944 0.002 0.109 -1.068 -0.001 -0.034
|
|
-0.044 0.024 0.002 3.913 0.052 -0.001 -1.055 -0.016
|
|
-0.134 0.068 0.109 0.052 3.944 -0.034 -0.016 -1.068
|
|
0.002 -0.001 -1.068 -0.001 -0.034 0.304 0.000 0.011
|
|
0.017 -0.009 -0.001 -1.055 -0.016 0.000 0.300 0.005
|
|
0.048 -0.024 -0.034 -0.016 -1.068 0.011 0.005 0.304
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.6087: real time 1.6100
|
|
FORLOC: cpu time 0.0180: real time 0.0181
|
|
FORNL : cpu time 6.2563: real time 6.2515
|
|
STRESS: cpu time 15.2748: real time 15.2818
|
|
FORCOR: cpu time 0.0392: real time 0.0393
|
|
FORHAR: cpu time 0.0126: real time 0.0126
|
|
MIXING: cpu time 0.0806: real time 0.0807
|
|
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 -6078.18749 -6077.58260 -6003.64124 168.48468 -0.00035 -0.00003
|
|
Hartree 671.78004 671.99499 715.00466 20.52828 -0.00003 -0.00001
|
|
E(xc) -1819.59710 -1819.59256 -1817.94499 -0.94991 0.00000 0.00000
|
|
Local -1291.82957 -1293.11461 -1401.41938 -180.44193 0.00035 0.00003
|
|
n-local 2163.54971 2163.52867 2149.64340 23.89831 -0.00005 -0.00000
|
|
augment -367.30919 -367.32171 -366.65529 -1.52308 0.00000 -0.00000
|
|
Kinetic 6013.30148 6012.99806 6015.44675 -17.60711 0.00006 -0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 1.89759 1.09995 0.62362 12.38923 -0.00001 -0.00001
|
|
in kB 2.27589 1.31923 0.74794 14.85914 -0.00002 -0.00001
|
|
external pressure = 1.45 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
|
|
-----------------------------------------------------------------------------------------------
|
|
-.233E+01 -.757E-01 -.117E+01 0.184E+01 0.583E-01 0.926E+00 0.916E+00 0.366E-01 0.258E+00 0.292E-06 0.296E-08 -.823E-06
|
|
0.233E+01 0.764E-01 -.117E+01 -.184E+01 -.589E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.273E-06 -.527E-08 -.140E-05
|
|
-.134E+01 -.582E-01 -.893E+00 0.107E+01 0.450E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.534E-07 -.131E-07 0.133E-05
|
|
0.134E+01 0.586E-01 -.892E+00 -.107E+01 -.455E-01 0.967E+00 -.732E+00 -.283E-01 -.639E-01 -.566E-07 0.155E-07 0.980E-06
|
|
-.233E+01 -.767E-01 -.117E+01 0.185E+01 0.592E-01 0.926E+00 0.916E+00 0.367E-01 0.258E+00 0.285E-06 0.160E-07 -.860E-06
|
|
0.233E+01 0.766E-01 -.117E+01 -.185E+01 -.591E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.296E-06 -.279E-07 -.140E-05
|
|
-.134E+01 -.583E-01 -.893E+00 0.107E+01 0.451E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.643E-07 0.134E-07 0.134E-05
|
|
0.134E+01 0.578E-01 -.893E+00 -.107E+01 -.447E-01 0.968E+00 -.732E+00 -.282E-01 -.638E-01 -.533E-07 -.540E-07 0.992E-06
|
|
-.233E+01 -.767E-01 -.117E+01 0.184E+01 0.592E-01 0.926E+00 0.916E+00 0.367E-01 0.258E+00 0.300E-06 0.173E-07 -.805E-06
|
|
0.233E+01 0.765E-01 -.117E+01 -.184E+01 -.590E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.280E-06 -.329E-07 -.139E-05
|
|
-.134E+01 -.583E-01 -.893E+00 0.107E+01 0.452E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.427E-07 0.186E-08 0.132E-05
|
|
0.134E+01 0.581E-01 -.893E+00 -.107E+01 -.450E-01 0.968E+00 -.732E+00 -.283E-01 -.638E-01 -.397E-07 0.395E-07 0.978E-06
|
|
-.233E+01 -.767E-01 -.117E+01 0.185E+01 0.592E-01 0.927E+00 0.916E+00 0.367E-01 0.258E+00 0.280E-06 0.256E-07 -.854E-06
|
|
0.233E+01 0.765E-01 -.117E+01 -.185E+01 -.590E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.287E-06 -.342E-08 -.141E-05
|
|
-.134E+01 -.584E-01 -.893E+00 0.107E+01 0.452E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.750E-07 0.255E-07 0.132E-05
|
|
0.134E+01 0.581E-01 -.893E+00 -.107E+01 -.449E-01 0.968E+00 -.732E+00 -.283E-01 -.638E-01 -.537E-07 -.551E-07 0.100E-05
|
|
-.233E+01 -.756E-01 -.117E+01 0.184E+01 0.582E-01 0.926E+00 0.916E+00 0.365E-01 0.258E+00 0.281E-06 0.319E-08 -.818E-06
|
|
0.233E+01 0.764E-01 -.117E+01 -.184E+01 -.590E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.303E-06 -.103E-07 -.138E-05
|
|
-.134E+01 -.581E-01 -.893E+00 0.107E+01 0.450E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.674E-07 -.991E-08 0.133E-05
|
|
0.134E+01 0.586E-01 -.892E+00 -.107E+01 -.455E-01 0.967E+00 -.732E+00 -.283E-01 -.639E-01 -.524E-07 0.142E-07 0.988E-06
|
|
-.233E+01 -.766E-01 -.117E+01 0.184E+01 0.592E-01 0.926E+00 0.916E+00 0.367E-01 0.258E+00 0.288E-06 0.290E-07 -.860E-06
|
|
0.233E+01 0.766E-01 -.117E+01 -.184E+01 -.591E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.281E-06 -.351E-07 -.140E-05
|
|
-.134E+01 -.582E-01 -.893E+00 0.107E+01 0.451E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.535E-07 0.349E-07 0.132E-05
|
|
0.134E+01 0.578E-01 -.893E+00 -.107E+01 -.448E-01 0.968E+00 -.732E+00 -.282E-01 -.638E-01 -.594E-07 -.591E-07 0.100E-05
|
|
-.233E+01 -.766E-01 -.117E+01 0.184E+01 0.592E-01 0.926E+00 0.916E+00 0.367E-01 0.258E+00 0.278E-06 0.204E-07 -.818E-06
|
|
0.233E+01 0.765E-01 -.117E+01 -.184E+01 -.591E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.291E-06 -.288E-07 -.138E-05
|
|
-.134E+01 -.583E-01 -.893E+00 0.107E+01 0.452E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.805E-07 0.193E-07 0.133E-05
|
|
0.134E+01 0.581E-01 -.893E+00 -.107E+01 -.450E-01 0.968E+00 -.732E+00 -.283E-01 -.638E-01 -.620E-07 0.398E-07 0.993E-06
|
|
-.233E+01 -.766E-01 -.117E+01 0.184E+01 0.592E-01 0.927E+00 0.916E+00 0.367E-01 0.258E+00 0.293E-06 0.286E-07 -.852E-06
|
|
0.233E+01 0.764E-01 -.117E+01 -.184E+01 -.590E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.286E-06 -.197E-07 -.140E-05
|
|
-.134E+01 -.583E-01 -.893E+00 0.107E+01 0.452E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.466E-07 0.307E-07 0.132E-05
|
|
0.134E+01 0.581E-01 -.893E+00 -.107E+01 -.449E-01 0.968E+00 -.732E+00 -.283E-01 -.638E-01 -.585E-07 -.473E-07 0.101E-05
|
|
-.233E+01 -.756E-01 -.117E+01 0.184E+01 0.582E-01 0.926E+00 0.916E+00 0.365E-01 0.258E+00 0.309E-06 -.234E-10 -.824E-06
|
|
0.233E+01 0.764E-01 -.117E+01 -.184E+01 -.590E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.282E-06 -.161E-07 -.139E-05
|
|
-.134E+01 -.582E-01 -.893E+00 0.107E+01 0.450E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.647E-07 -.255E-07 0.132E-05
|
|
0.134E+01 0.586E-01 -.892E+00 -.107E+01 -.455E-01 0.967E+00 -.732E+00 -.283E-01 -.639E-01 -.515E-07 0.190E-07 0.988E-06
|
|
-.233E+01 -.766E-01 -.117E+01 0.184E+01 0.592E-01 0.926E+00 0.916E+00 0.367E-01 0.258E+00 0.292E-06 0.174E-07 -.862E-06
|
|
0.233E+01 0.766E-01 -.117E+01 -.184E+01 -.591E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.291E-06 -.308E-07 -.141E-05
|
|
-.134E+01 -.582E-01 -.893E+00 0.107E+01 0.451E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.762E-07 0.111E-07 0.134E-05
|
|
0.134E+01 0.579E-01 -.893E+00 -.107E+01 -.448E-01 0.968E+00 -.732E+00 -.282E-01 -.638E-01 -.649E-07 -.707E-07 0.100E-05
|
|
-.233E+01 -.766E-01 -.117E+01 0.184E+01 0.592E-01 0.926E+00 0.916E+00 0.367E-01 0.258E+00 0.297E-06 0.301E-07 -.823E-06
|
|
0.233E+01 0.765E-01 -.117E+01 -.184E+01 -.591E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.280E-06 -.263E-07 -.138E-05
|
|
-.134E+01 -.583E-01 -.893E+00 0.107E+01 0.452E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.404E-07 0.699E-09 0.133E-05
|
|
0.134E+01 0.581E-01 -.893E+00 -.107E+01 -.450E-01 0.968E+00 -.732E+00 -.283E-01 -.638E-01 -.589E-07 0.378E-07 0.985E-06
|
|
-.233E+01 -.766E-01 -.117E+01 0.184E+01 0.592E-01 0.927E+00 0.916E+00 0.367E-01 0.258E+00 0.298E-06 0.183E-07 -.857E-06
|
|
0.233E+01 0.764E-01 -.117E+01 -.184E+01 -.590E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.292E-06 -.570E-09 -.141E-05
|
|
-.134E+01 -.583E-01 -.893E+00 0.107E+01 0.452E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.748E-07 0.418E-07 0.133E-05
|
|
0.134E+01 0.581E-01 -.893E+00 -.107E+01 -.449E-01 0.968E+00 -.732E+00 -.283E-01 -.638E-01 -.553E-07 -.412E-07 0.101E-05
|
|
-.233E+01 -.756E-01 -.117E+01 0.184E+01 0.581E-01 0.926E+00 0.916E+00 0.365E-01 0.258E+00 0.273E-06 0.365E-09 -.828E-06
|
|
0.233E+01 0.765E-01 -.117E+01 -.184E+01 -.590E-01 0.927E+00 -.916E+00 -.367E-01 0.258E+00 -.300E-06 -.124E-07 -.137E-05
|
|
-.134E+01 -.582E-01 -.893E+00 0.107E+01 0.450E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.549E-07 -.692E-08 0.134E-05
|
|
0.134E+01 0.586E-01 -.892E+00 -.107E+01 -.454E-01 0.967E+00 -.732E+00 -.283E-01 -.639E-01 -.547E-07 0.179E-07 0.995E-06
|
|
-.233E+01 -.766E-01 -.117E+01 0.184E+01 0.592E-01 0.926E+00 0.916E+00 0.367E-01 0.258E+00 0.293E-06 0.184E-07 -.878E-06
|
|
0.233E+01 0.766E-01 -.117E+01 -.184E+01 -.591E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.292E-06 -.431E-07 -.139E-05
|
|
-.134E+01 -.582E-01 -.892E+00 0.107E+01 0.450E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.503E-07 0.272E-07 0.133E-05
|
|
0.134E+01 0.579E-01 -.893E+00 -.107E+01 -.448E-01 0.968E+00 -.732E+00 -.282E-01 -.638E-01 -.441E-07 -.662E-07 0.998E-06
|
|
-.233E+01 -.766E-01 -.117E+01 0.184E+01 0.591E-01 0.926E+00 0.916E+00 0.367E-01 0.258E+00 0.282E-06 0.266E-07 -.823E-06
|
|
0.233E+01 0.766E-01 -.117E+01 -.184E+01 -.591E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.306E-06 -.224E-07 -.138E-05
|
|
-.134E+01 -.583E-01 -.893E+00 0.107E+01 0.452E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.791E-07 0.162E-07 0.133E-05
|
|
0.134E+01 0.581E-01 -.893E+00 -.107E+01 -.450E-01 0.968E+00 -.732E+00 -.283E-01 -.638E-01 -.532E-07 0.445E-07 0.998E-06
|
|
-.233E+01 -.766E-01 -.117E+01 0.184E+01 0.592E-01 0.926E+00 0.916E+00 0.367E-01 0.258E+00 0.288E-06 0.357E-07 -.865E-06
|
|
0.233E+01 0.764E-01 -.117E+01 -.184E+01 -.589E-01 0.926E+00 -.916E+00 -.367E-01 0.258E+00 -.293E-06 -.117E-07 -.139E-05
|
|
-.134E+01 -.583E-01 -.893E+00 0.107E+01 0.451E-01 0.968E+00 0.732E+00 0.283E-01 -.638E-01 0.476E-07 0.310E-07 0.133E-05
|
|
0.134E+01 0.581E-01 -.893E+00 -.107E+01 -.450E-01 0.968E+00 -.732E+00 -.283E-01 -.638E-01 -.529E-07 -.400E-07 0.100E-05
|
|
-.114E+01 -.347E-01 0.103E+01 0.139E+01 0.458E-01 -.979E+00 0.164E+00 0.444E-02 -.580E-01 0.117E-05 0.204E-07 -.101E-06
|
|
0.114E+01 0.355E-01 0.103E+01 -.139E+01 -.466E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.116E-05 -.206E-07 -.121E-06
|
|
0.113E+01 0.479E-01 0.605E+00 -.130E+01 -.612E-01 -.915E+00 -.344E+00 -.701E-02 0.296E+00 -.140E-05 -.657E-07 0.260E-06
|
|
-.113E+01 -.475E-01 0.605E+00 0.130E+01 0.608E-01 -.916E+00 0.344E+00 0.706E-02 0.296E+00 0.138E-05 0.377E-07 -.368E-07
|
|
-.114E+01 -.358E-01 0.103E+01 0.139E+01 0.468E-01 -.979E+00 0.164E+00 0.454E-02 -.580E-01 0.117E-05 0.352E-07 -.104E-06
|
|
0.114E+01 0.356E-01 0.103E+01 -.139E+01 -.467E-01 -.979E+00 -.164E+00 -.452E-02 -.580E-01 -.116E-05 -.280E-07 -.115E-06
|
|
0.113E+01 0.473E-01 0.605E+00 -.130E+01 -.605E-01 -.916E+00 -.344E+00 -.706E-02 0.296E+00 -.140E-05 -.597E-07 0.259E-06
|
|
-.113E+01 -.478E-01 0.605E+00 0.130E+01 0.611E-01 -.915E+00 0.344E+00 0.704E-02 0.296E+00 0.138E-05 0.446E-07 -.320E-07
|
|
-.114E+01 -.357E-01 0.103E+01 0.139E+01 0.468E-01 -.979E+00 0.164E+00 0.453E-02 -.580E-01 0.117E-05 0.329E-07 -.969E-07
|
|
0.114E+01 0.356E-01 0.103E+01 -.139E+01 -.467E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.116E-05 -.313E-07 -.121E-06
|
|
0.113E+01 0.475E-01 0.605E+00 -.130E+01 -.608E-01 -.915E+00 -.344E+00 -.706E-02 0.296E+00 -.140E-05 -.564E-07 0.263E-06
|
|
-.113E+01 -.477E-01 0.605E+00 0.130E+01 0.610E-01 -.915E+00 0.344E+00 0.705E-02 0.296E+00 0.138E-05 0.492E-07 -.358E-07
|
|
-.114E+01 -.358E-01 0.103E+01 0.139E+01 0.469E-01 -.979E+00 0.164E+00 0.455E-02 -.580E-01 0.117E-05 0.344E-07 -.103E-06
|
|
0.114E+01 0.355E-01 0.103E+01 -.139E+01 -.466E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.116E-05 -.230E-07 -.120E-06
|
|
0.113E+01 0.474E-01 0.605E+00 -.130E+01 -.607E-01 -.915E+00 -.344E+00 -.708E-02 0.296E+00 -.140E-05 -.558E-07 0.261E-06
|
|
-.113E+01 -.479E-01 0.605E+00 0.130E+01 0.612E-01 -.916E+00 0.344E+00 0.704E-02 0.296E+00 0.138E-05 0.500E-07 -.330E-07
|
|
-.114E+01 -.347E-01 0.103E+01 0.139E+01 0.458E-01 -.979E+00 0.164E+00 0.444E-02 -.580E-01 0.117E-05 0.209E-07 -.986E-07
|
|
0.114E+01 0.355E-01 0.103E+01 -.139E+01 -.466E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.116E-05 -.219E-07 -.120E-06
|
|
0.113E+01 0.479E-01 0.605E+00 -.130E+01 -.612E-01 -.915E+00 -.344E+00 -.701E-02 0.296E+00 -.140E-05 -.631E-07 0.263E-06
|
|
-.113E+01 -.475E-01 0.605E+00 0.130E+01 0.608E-01 -.916E+00 0.344E+00 0.706E-02 0.296E+00 0.138E-05 0.367E-07 -.368E-07
|
|
-.114E+01 -.358E-01 0.103E+01 0.139E+01 0.468E-01 -.979E+00 0.164E+00 0.454E-02 -.580E-01 0.116E-05 0.420E-07 -.101E-06
|
|
0.114E+01 0.356E-01 0.103E+01 -.139E+01 -.467E-01 -.979E+00 -.164E+00 -.452E-02 -.580E-01 -.115E-05 -.277E-07 -.115E-06
|
|
0.113E+01 0.474E-01 0.605E+00 -.130E+01 -.606E-01 -.916E+00 -.344E+00 -.705E-02 0.296E+00 -.140E-05 -.544E-07 0.255E-06
|
|
-.113E+01 -.477E-01 0.605E+00 0.130E+01 0.609E-01 -.915E+00 0.344E+00 0.706E-02 0.296E+00 0.138E-05 0.450E-07 -.285E-07
|
|
-.114E+01 -.357E-01 0.103E+01 0.139E+01 0.468E-01 -.979E+00 0.164E+00 0.453E-02 -.580E-01 0.116E-05 0.319E-07 -.984E-07
|
|
0.114E+01 0.356E-01 0.103E+01 -.139E+01 -.467E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.115E-05 -.292E-07 -.118E-06
|
|
0.113E+01 0.476E-01 0.605E+00 -.130E+01 -.608E-01 -.915E+00 -.344E+00 -.707E-02 0.296E+00 -.140E-05 -.519E-07 0.261E-06
|
|
-.113E+01 -.477E-01 0.605E+00 0.130E+01 0.610E-01 -.915E+00 0.344E+00 0.705E-02 0.296E+00 0.138E-05 0.510E-07 -.361E-07
|
|
-.114E+01 -.358E-01 0.103E+01 0.139E+01 0.469E-01 -.979E+00 0.164E+00 0.455E-02 -.580E-01 0.116E-05 0.374E-07 -.100E-06
|
|
0.114E+01 0.355E-01 0.103E+01 -.139E+01 -.466E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.115E-05 -.252E-07 -.116E-06
|
|
0.113E+01 0.475E-01 0.605E+00 -.130E+01 -.608E-01 -.915E+00 -.344E+00 -.706E-02 0.296E+00 -.140E-05 -.510E-07 0.257E-06
|
|
-.113E+01 -.477E-01 0.605E+00 0.130E+01 0.610E-01 -.916E+00 0.344E+00 0.705E-02 0.296E+00 0.138E-05 0.495E-07 -.304E-07
|
|
-.114E+01 -.347E-01 0.103E+01 0.139E+01 0.458E-01 -.979E+00 0.164E+00 0.444E-02 -.580E-01 0.117E-05 0.214E-07 -.101E-06
|
|
0.114E+01 0.355E-01 0.103E+01 -.139E+01 -.466E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.116E-05 -.262E-07 -.122E-06
|
|
0.113E+01 0.479E-01 0.605E+00 -.130E+01 -.611E-01 -.915E+00 -.344E+00 -.701E-02 0.296E+00 -.139E-05 -.683E-07 0.259E-06
|
|
-.113E+01 -.475E-01 0.605E+00 0.130E+01 0.608E-01 -.916E+00 0.344E+00 0.706E-02 0.296E+00 0.138E-05 0.384E-07 -.352E-07
|
|
-.114E+01 -.358E-01 0.103E+01 0.139E+01 0.468E-01 -.979E+00 0.164E+00 0.454E-02 -.580E-01 0.117E-05 0.346E-07 -.104E-06
|
|
0.114E+01 0.356E-01 0.103E+01 -.139E+01 -.467E-01 -.979E+00 -.164E+00 -.452E-02 -.580E-01 -.116E-05 -.300E-07 -.119E-06
|
|
0.113E+01 0.474E-01 0.605E+00 -.130E+01 -.606E-01 -.916E+00 -.344E+00 -.705E-02 0.296E+00 -.140E-05 -.623E-07 0.260E-06
|
|
-.113E+01 -.476E-01 0.605E+00 0.130E+01 0.609E-01 -.915E+00 0.344E+00 0.706E-02 0.296E+00 0.138E-05 0.400E-07 -.309E-07
|
|
-.114E+01 -.357E-01 0.103E+01 0.139E+01 0.468E-01 -.979E+00 0.164E+00 0.453E-02 -.580E-01 0.117E-05 0.351E-07 -.101E-06
|
|
0.114E+01 0.356E-01 0.103E+01 -.139E+01 -.467E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.116E-05 -.323E-07 -.118E-06
|
|
0.113E+01 0.475E-01 0.605E+00 -.130E+01 -.608E-01 -.915E+00 -.344E+00 -.706E-02 0.296E+00 -.140E-05 -.546E-07 0.262E-06
|
|
-.113E+01 -.477E-01 0.605E+00 0.130E+01 0.610E-01 -.915E+00 0.344E+00 0.705E-02 0.296E+00 0.138E-05 0.489E-07 -.331E-07
|
|
-.114E+01 -.358E-01 0.103E+01 0.139E+01 0.469E-01 -.979E+00 0.164E+00 0.455E-02 -.580E-01 0.117E-05 0.367E-07 -.103E-06
|
|
0.114E+01 0.355E-01 0.103E+01 -.139E+01 -.466E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.116E-05 -.201E-07 -.119E-06
|
|
0.113E+01 0.475E-01 0.605E+00 -.130E+01 -.608E-01 -.915E+00 -.344E+00 -.706E-02 0.296E+00 -.140E-05 -.505E-07 0.259E-06
|
|
-.113E+01 -.477E-01 0.605E+00 0.130E+01 0.610E-01 -.916E+00 0.344E+00 0.705E-02 0.296E+00 0.138E-05 0.529E-07 -.298E-07
|
|
-.114E+01 -.347E-01 0.103E+01 0.139E+01 0.458E-01 -.979E+00 0.164E+00 0.444E-02 -.580E-01 0.116E-05 0.186E-07 -.993E-07
|
|
0.114E+01 0.355E-01 0.103E+01 -.139E+01 -.466E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.116E-05 -.235E-07 -.121E-06
|
|
0.113E+01 0.479E-01 0.605E+00 -.130E+01 -.611E-01 -.915E+00 -.344E+00 -.701E-02 0.296E+00 -.140E-05 -.620E-07 0.264E-06
|
|
-.113E+01 -.475E-01 0.605E+00 0.130E+01 0.608E-01 -.916E+00 0.344E+00 0.706E-02 0.296E+00 0.138E-05 0.360E-07 -.371E-07
|
|
-.114E+01 -.358E-01 0.103E+01 0.139E+01 0.468E-01 -.979E+00 0.164E+00 0.455E-02 -.580E-01 0.117E-05 0.382E-07 -.105E-06
|
|
0.114E+01 0.356E-01 0.103E+01 -.139E+01 -.467E-01 -.979E+00 -.164E+00 -.452E-02 -.580E-01 -.115E-05 -.293E-07 -.112E-06
|
|
0.113E+01 0.475E-01 0.605E+00 -.130E+01 -.608E-01 -.916E+00 -.344E+00 -.703E-02 0.296E+00 -.140E-05 -.581E-07 0.253E-06
|
|
-.113E+01 -.475E-01 0.605E+00 0.130E+01 0.608E-01 -.915E+00 0.344E+00 0.707E-02 0.296E+00 0.138E-05 0.420E-07 -.281E-07
|
|
-.114E+01 -.357E-01 0.103E+01 0.139E+01 0.468E-01 -.979E+00 0.164E+00 0.453E-02 -.580E-01 0.117E-05 0.316E-07 -.979E-07
|
|
0.114E+01 0.356E-01 0.103E+01 -.139E+01 -.467E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.116E-05 -.254E-07 -.116E-06
|
|
0.113E+01 0.475E-01 0.605E+00 -.130E+01 -.608E-01 -.915E+00 -.344E+00 -.706E-02 0.296E+00 -.140E-05 -.527E-07 0.261E-06
|
|
-.113E+01 -.478E-01 0.605E+00 0.130E+01 0.610E-01 -.915E+00 0.344E+00 0.706E-02 0.296E+00 0.138E-05 0.495E-07 -.337E-07
|
|
-.114E+01 -.358E-01 0.103E+01 0.139E+01 0.469E-01 -.979E+00 0.164E+00 0.455E-02 -.580E-01 0.117E-05 0.418E-07 -.102E-06
|
|
0.114E+01 0.355E-01 0.103E+01 -.139E+01 -.466E-01 -.979E+00 -.164E+00 -.453E-02 -.580E-01 -.115E-05 -.212E-07 -.117E-06
|
|
0.113E+01 0.477E-01 0.605E+00 -.130E+01 -.610E-01 -.916E+00 -.344E+00 -.705E-02 0.296E+00 -.140E-05 -.465E-07 0.260E-06
|
|
-.113E+01 -.476E-01 0.605E+00 0.130E+01 0.609E-01 -.915E+00 0.344E+00 0.707E-02 0.296E+00 0.138E-05 0.503E-07 -.307E-07
|
|
-----------------------------------------------------------------------------------------------
|
|
0.168E-04 0.790E-04 -.138E+02 -.331E-13 0.222E-13 -.897E-13 -.163E-04 -.773E-04 0.138E+02 -.502E-07 -.137E-06 0.158E-05
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.53684 0.89144 2.52649 0.431005 0.019118 0.014422
|
|
1.55121 4.45721 7.58139 -0.431009 -0.019232 0.014429
|
|
12.34463 0.00000 10.10826 0.453691 0.015152 0.011190
|
|
0.00757 0.00000 5.05336 -0.453686 -0.015143 0.011159
|
|
12.34501 3.56576 2.52649 0.431099 0.019260 0.014441
|
|
0.00719 1.78289 7.58139 -0.431099 -0.019238 0.014432
|
|
1.53645 2.67433 10.10826 0.453684 0.015155 0.011182
|
|
1.55160 2.67433 5.05336 -0.453683 -0.015100 0.011184
|
|
1.53684 6.24009 2.52649 0.431012 0.019249 0.014430
|
|
1.55121 9.80586 7.58139 -0.431009 -0.019232 0.014430
|
|
12.34463 5.34865 10.10826 0.453691 0.015155 0.011178
|
|
0.00757 5.34865 5.05336 -0.453691 -0.015155 0.011177
|
|
12.34501 8.91441 2.52649 0.431099 0.019259 0.014431
|
|
0.00719 7.13154 7.58139 -0.431099 -0.019242 0.014433
|
|
1.53645 8.02298 10.10826 0.453684 0.015156 0.011194
|
|
1.55160 8.02298 5.05336 -0.453684 -0.015149 0.011167
|
|
4.62489 0.89144 2.52649 0.430988 0.019108 0.014419
|
|
4.63926 4.45721 7.58139 -0.430994 -0.019240 0.014430
|
|
3.08048 0.00000 10.10826 0.453679 0.015152 0.011192
|
|
3.09562 0.00000 5.05336 -0.453675 -0.015143 0.011156
|
|
3.08086 3.56576 2.52649 0.430986 0.019254 0.014435
|
|
3.09524 1.78289 7.58139 -0.430986 -0.019233 0.014432
|
|
4.62450 2.67433 10.10826 0.453680 0.015154 0.011168
|
|
4.63965 2.67433 5.05336 -0.453679 -0.015101 0.011197
|
|
4.62489 6.24009 2.52649 0.430994 0.019239 0.014428
|
|
4.63926 9.80586 7.58139 -0.430994 -0.019240 0.014431
|
|
3.08048 5.34865 10.10826 0.453679 0.015155 0.011180
|
|
3.09562 5.34865 5.05336 -0.453679 -0.015154 0.011174
|
|
3.08086 8.91441 2.52649 0.430986 0.019253 0.014425
|
|
3.09524 7.13154 7.58139 -0.430986 -0.019237 0.014432
|
|
4.62450 8.02298 10.10826 0.453680 0.015154 0.011180
|
|
4.63965 8.02298 5.05336 -0.453680 -0.015150 0.011180
|
|
7.71294 0.89144 2.52649 0.430988 0.019109 0.014422
|
|
7.72731 4.45721 7.58139 -0.430994 -0.019239 0.014427
|
|
6.16853 0.00000 10.10826 0.453680 0.015152 0.011190
|
|
6.18367 0.00000 5.05336 -0.453676 -0.015142 0.011158
|
|
6.16891 3.56576 2.52649 0.430995 0.019254 0.014437
|
|
6.18329 1.78289 7.58139 -0.430995 -0.019233 0.014429
|
|
7.71255 2.67433 10.10826 0.453680 0.015153 0.011167
|
|
7.72770 2.67433 5.05336 -0.453679 -0.015101 0.011198
|
|
7.71294 6.24009 2.52649 0.430994 0.019240 0.014431
|
|
7.72731 9.80586 7.58139 -0.430994 -0.019239 0.014428
|
|
6.16853 5.34865 10.10826 0.453680 0.015155 0.011177
|
|
6.18367 5.34865 5.05336 -0.453680 -0.015154 0.011177
|
|
6.16891 8.91441 2.52649 0.430995 0.019254 0.014428
|
|
6.18329 7.13154 7.58139 -0.430995 -0.019237 0.014429
|
|
7.71255 8.02298 10.10826 0.453680 0.015154 0.011179
|
|
7.72770 8.02298 5.05336 -0.453680 -0.015150 0.011181
|
|
10.80099 0.89144 2.52649 0.431002 0.019102 0.014421
|
|
10.81536 4.45721 7.58139 -0.431012 -0.019249 0.014429
|
|
9.25658 0.00000 10.10826 0.453679 0.015152 0.011187
|
|
9.27172 0.00000 5.05336 -0.453675 -0.015142 0.011161
|
|
9.25696 3.56576 2.52649 0.430986 0.019255 0.014440
|
|
9.27134 1.78289 7.58139 -0.430986 -0.019233 0.014426
|
|
10.80060 2.67433 10.10826 0.453684 0.015152 0.011154
|
|
10.81575 2.67433 5.05336 -0.453684 -0.015103 0.011212
|
|
10.80099 6.24009 2.52649 0.431009 0.019233 0.014430
|
|
10.81536 9.80586 7.58139 -0.431012 -0.019249 0.014431
|
|
9.25658 5.34865 10.10826 0.453679 0.015155 0.011175
|
|
9.27172 5.34865 5.05336 -0.453679 -0.015154 0.011179
|
|
9.25696 8.91441 2.52649 0.430986 0.019254 0.014430
|
|
9.27134 7.13154 7.58139 -0.430986 -0.019236 0.014426
|
|
10.80060 8.02298 10.10826 0.453684 0.015153 0.011166
|
|
10.81575 8.02298 5.05336 -0.453685 -0.015151 0.011195
|
|
1.52800 0.89144 4.42750 0.410545 0.015513 -0.010875
|
|
1.56005 4.45721 9.48240 -0.410549 -0.015618 -0.010883
|
|
0.02000 0.00000 1.89353 -0.512514 -0.020287 -0.014708
|
|
12.33220 0.00000 6.94843 0.512521 0.020334 -0.014732
|
|
12.33618 3.56576 4.42750 0.410551 0.015627 -0.010881
|
|
0.01602 1.78289 9.48240 -0.410551 -0.015615 -0.010879
|
|
1.56402 2.67433 1.89353 -0.512489 -0.020272 -0.014739
|
|
1.52403 2.67433 6.94843 0.512496 0.020343 -0.014735
|
|
1.52800 6.24009 4.42750 0.410550 0.015619 -0.010874
|
|
1.56005 9.80586 9.48240 -0.410549 -0.015617 -0.010891
|
|
0.02000 5.34865 1.89353 -0.512521 -0.020337 -0.014731
|
|
12.33220 5.34865 6.94843 0.512521 0.020332 -0.014728
|
|
12.33618 8.91441 4.42750 0.410551 0.015640 -0.010877
|
|
0.01602 7.13154 9.48240 -0.410551 -0.015618 -0.010882
|
|
1.56402 8.02298 1.89353 -0.512490 -0.020325 -0.014720
|
|
1.52403 8.02298 6.94843 0.512496 0.020341 -0.014739
|
|
4.61605 0.89144 4.42750 0.410543 0.015513 -0.010880
|
|
4.64810 4.45721 9.48240 -0.410548 -0.015618 -0.010879
|
|
3.10805 0.00000 1.89353 -0.512452 -0.020284 -0.014705
|
|
3.06805 0.00000 6.94843 0.512459 0.020331 -0.014731
|
|
3.07203 3.56576 4.42750 0.410548 0.015627 -0.010877
|
|
3.10407 1.78289 9.48240 -0.410548 -0.015614 -0.010883
|
|
4.65207 2.67433 1.89353 -0.512461 -0.020279 -0.014747
|
|
4.61208 2.67433 6.94843 0.512462 0.020332 -0.014724
|
|
4.61605 6.24009 4.42750 0.410548 0.015619 -0.010879
|
|
4.64810 9.80586 9.48240 -0.410548 -0.015617 -0.010887
|
|
3.10805 5.34865 1.89353 -0.512459 -0.020334 -0.014727
|
|
3.06805 5.34865 6.94843 0.512459 0.020329 -0.014727
|
|
3.07203 8.91441 4.42750 0.410548 0.015640 -0.010873
|
|
3.10407 7.13154 9.48240 -0.410548 -0.015618 -0.010885
|
|
4.65207 8.02298 1.89353 -0.512462 -0.020332 -0.014728
|
|
4.61208 8.02298 6.94843 0.512462 0.020329 -0.014727
|
|
7.70410 0.89144 4.42750 0.410543 0.015513 -0.010881
|
|
7.73615 4.45721 9.48240 -0.410548 -0.015618 -0.010877
|
|
6.19610 0.00000 1.89353 -0.512455 -0.020283 -0.014706
|
|
6.15610 0.00000 6.94843 0.512462 0.020331 -0.014730
|
|
6.16008 3.56576 4.42750 0.410548 0.015627 -0.010881
|
|
6.19212 1.78289 9.48240 -0.410548 -0.015614 -0.010879
|
|
7.74012 2.67433 1.89353 -0.512461 -0.020279 -0.014748
|
|
7.70013 2.67433 6.94843 0.512462 0.020332 -0.014723
|
|
7.70410 6.24009 4.42750 0.410548 0.015619 -0.010880
|
|
7.73615 9.80586 9.48240 -0.410548 -0.015617 -0.010885
|
|
6.19610 5.34865 1.89353 -0.512462 -0.020334 -0.014729
|
|
6.15610 5.34865 6.94843 0.512462 0.020329 -0.014726
|
|
6.16008 8.91441 4.42750 0.410548 0.015640 -0.010877
|
|
6.19212 7.13154 9.48240 -0.410548 -0.015618 -0.010881
|
|
7.74012 8.02298 1.89353 -0.512462 -0.020332 -0.014728
|
|
7.70013 8.02298 6.94843 0.512462 0.020329 -0.014727
|
|
10.79215 0.89144 4.42750 0.410544 0.015514 -0.010886
|
|
10.82420 4.45721 9.48240 -0.410550 -0.015618 -0.010873
|
|
9.28415 0.00000 1.89353 -0.512452 -0.020283 -0.014708
|
|
9.24415 0.00000 6.94843 0.512459 0.020331 -0.014728
|
|
9.24813 3.56576 4.42750 0.410548 0.015626 -0.010885
|
|
9.28017 1.78289 9.48240 -0.410548 -0.015615 -0.010875
|
|
10.82817 2.67433 1.89353 -0.512495 -0.020290 -0.014759
|
|
10.78818 2.67433 6.94843 0.512489 0.020325 -0.014716
|
|
10.79215 6.24009 4.42750 0.410549 0.015620 -0.010885
|
|
10.82420 9.80586 9.48240 -0.410550 -0.015617 -0.010881
|
|
9.28415 5.34865 1.89353 -0.512459 -0.020334 -0.014730
|
|
9.24415 5.34865 6.94843 0.512459 0.020329 -0.014724
|
|
9.24813 8.91441 4.42750 0.410548 0.015640 -0.010880
|
|
9.28017 7.13154 9.48240 -0.410548 -0.015618 -0.010877
|
|
10.82817 8.02298 1.89353 -0.512496 -0.020344 -0.014740
|
|
10.78818 8.02298 6.94843 0.512489 0.020322 -0.014719
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000000 0.000002 0.005939
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88488075 eV
|
|
|
|
energy without entropy= -963.88488075 energy(sigma->0) = -963.88488075
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1886: real time 0.1887
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
stress matrix after NEB project (eV)
|
|
1.89759 12.38923 -0.00001
|
|
12.38923 1.09995 -0.00001
|
|
-0.00001 -0.00001 0.62362
|
|
FORCES: max atom, RMS 0.513135 0.454065
|
|
FORCE total and by dimension 5.137160 0.512521
|
|
Stress total and by dimension 17.668774 12.389228
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 555.3785: real time 556.1506
|
|
LRDIAG: cpu time 4.4130: real time 4.4140
|
|
LRDIIS: cpu time 21.5412: real time 21.5668
|
|
--------------------------------------------
|
|
LOOP: cpu time 581.3329: real time 582.1317
|
|
|
|
free energy TOTEN = -2646.46785071 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 548.4740: real time 549.1262
|
|
LRDIAG: cpu time 4.7378: real time 4.7396
|
|
LRDIIS: cpu time 14.2241: real time 14.2394
|
|
--------------------------------------------
|
|
LOOP: cpu time 567.4359: real time 568.1052
|
|
|
|
free energy TOTEN = -1860.61740352 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 565.6297: real time 566.1808
|
|
LRDIAG: cpu time 3.2835: real time 3.2855
|
|
LRDIIS: cpu time 14.3139: real time 14.3236
|
|
--------------------------------------------
|
|
LOOP: cpu time 583.2271: real time 583.7899
|
|
|
|
free energy TOTEN = -1864.69550118 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3655: real time 3.3657
|
|
LRDIIS: cpu time 14.7182: real time 14.7307
|
|
--------------------------------------------
|
|
LOOP: cpu time 18.0835: real time 18.0963
|
|
|
|
free energy TOTEN = -1864.89024126 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.6842: real time 3.6863
|
|
LRDIIS: cpu time 15.6268: real time 15.6459
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.3110: real time 19.3322
|
|
|
|
free energy TOTEN = -1864.89821749 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.4907: real time 3.4921
|
|
LRDIIS: cpu time 16.7197: real time 16.7456
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.2106: real time 20.2379
|
|
|
|
free energy TOTEN = -1864.89885753 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.6953: real time 3.6989
|
|
LRDIIS: cpu time 17.9178: real time 17.9483
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.6130: real time 21.6471
|
|
|
|
free energy TOTEN = -1864.89881211 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.4743: real time 3.4765
|
|
LRDIIS: cpu time 18.3609: real time 18.3830
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.8351: real time 21.8595
|
|
|
|
free energy TOTEN = -1864.89895937 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.3955: real time 3.3974
|
|
LRDIIS: cpu time 19.0953: real time 19.1237
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.4908: real time 22.5210
|
|
|
|
free energy TOTEN = -1864.89839133 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 561.3541: real time 562.0432
|
|
LRDIAG: cpu time 5.7892: real time 5.7983
|
|
LRDIIS: cpu time 23.6777: real time 23.7367
|
|
--------------------------------------------
|
|
LOOP: cpu time 590.8213: real time 591.5785
|
|
|
|
free energy TOTEN = -2641.16119741 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 586.1798: real time 587.1214
|
|
LRDIAG: cpu time 4.5627: real time 4.5676
|
|
LRDIIS: cpu time 14.2076: real time 14.2369
|
|
--------------------------------------------
|
|
LOOP: cpu time 604.9499: real time 605.9257
|
|
|
|
free energy TOTEN = -1861.09609661 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 600.0559: real time 601.0729
|
|
LRDIAG: cpu time 3.6927: real time 3.6979
|
|
LRDIIS: cpu time 15.0142: real time 15.0548
|
|
--------------------------------------------
|
|
LOOP: cpu time 618.7629: real time 619.8256
|
|
|
|
free energy TOTEN = -1865.09426047 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.6902: real time 3.6945
|
|
LRDIIS: cpu time 15.6657: real time 15.7053
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.3558: real time 19.3998
|
|
|
|
free energy TOTEN = -1865.27976705 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.4602: real time 3.4656
|
|
LRDIIS: cpu time 15.6019: real time 15.6436
|
|
--------------------------------------------
|
|
LOOP: cpu time 19.0622: real time 19.1092
|
|
|
|
free energy TOTEN = -1865.28431515 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.0976: real time 4.1065
|
|
LRDIIS: cpu time 17.7307: real time 17.7797
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.8282: real time 21.8861
|
|
|
|
free energy TOTEN = -1865.28470003 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1010: real time 4.1079
|
|
LRDIIS: cpu time 18.9084: real time 18.9655
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.0096: real time 23.0736
|
|
|
|
free energy TOTEN = -1865.28493195 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.7566: real time 3.7629
|
|
LRDIIS: cpu time 19.6827: real time 19.7391
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.4393: real time 23.5019
|
|
|
|
free energy TOTEN = -1865.28499156 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1483: real time 4.1545
|
|
LRDIIS: cpu time 20.2707: real time 20.3337
|
|
--------------------------------------------
|
|
LOOP: cpu time 24.4189: real time 24.4881
|
|
|
|
free energy TOTEN = -1865.28508285 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 544.5233: real time 545.2104
|
|
LRDIAG: cpu time 4.0538: real time 4.0564
|
|
LRDIIS: cpu time 22.4842: real time 22.5258
|
|
--------------------------------------------
|
|
LOOP: cpu time 571.0614: real time 571.7926
|
|
|
|
free energy TOTEN = -2803.68842812 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 587.4709: real time 588.3898
|
|
LRDIAG: cpu time 5.2086: real time 5.2136
|
|
LRDIIS: cpu time 13.6623: real time 13.6886
|
|
--------------------------------------------
|
|
LOOP: cpu time 606.3419: real time 607.2920
|
|
|
|
free energy TOTEN = -1862.25203620 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 603.1014: real time 604.1010
|
|
LRDIAG: cpu time 4.1189: real time 4.1232
|
|
LRDIIS: cpu time 14.4751: real time 14.5113
|
|
--------------------------------------------
|
|
LOOP: cpu time 621.6954: real time 622.7356
|
|
|
|
free energy TOTEN = -1865.78558784 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1132: real time 4.1187
|
|
LRDIIS: cpu time 16.6723: real time 16.7179
|
|
--------------------------------------------
|
|
LOOP: cpu time 20.7856: real time 20.8366
|
|
|
|
free energy TOTEN = -1865.82264417 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1932: real time 4.2011
|
|
LRDIIS: cpu time 16.8403: real time 16.8864
|
|
--------------------------------------------
|
|
LOOP: cpu time 21.0335: real time 21.0874
|
|
|
|
free energy TOTEN = -1865.83141620 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.0471: real time 4.0545
|
|
LRDIIS: cpu time 23.5404: real time 23.6437
|
|
--------------------------------------------
|
|
LOOP: cpu time 27.5877: real time 27.6984
|
|
|
|
free energy TOTEN = -1865.84194125 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.4731: real time 3.4851
|
|
LRDIIS: cpu time 21.9439: real time 22.0299
|
|
--------------------------------------------
|
|
LOOP: cpu time 25.4168: real time 25.5148
|
|
|
|
free energy TOTEN = -1865.84557830 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 4.1484: real time 4.1525
|
|
LRDIIS: cpu time 18.6566: real time 18.7011
|
|
--------------------------------------------
|
|
LOOP: cpu time 22.8050: real time 22.8536
|
|
|
|
free energy TOTEN = -1865.84670104 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 3.7921: real time 3.7957
|
|
LRDIIS: cpu time 20.1791: real time 20.2403
|
|
--------------------------------------------
|
|
LOOP: cpu time 23.9712: real time 24.0360
|
|
|
|
free energy TOTEN = -1865.84558266 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6859: real time 4.6939
|
|
HAMIL1: cpu time 6.6048: real time 6.6161
|
|
LRDIAG: cpu time 4.0925: real time 4.0967
|
|
LRDIIS: cpu time 16.5083: real time 16.5404
|
|
LRDIAG: cpu time 5.1781: real time 5.1839
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.0699: real time 37.1314
|
|
|
|
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 = -22.50288978
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50288978 eV
|
|
|
|
energy without entropy = -22.50288978
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6841: real time 4.6937
|
|
HAMIL1: cpu time 6.8235: real time 6.8346
|
|
LRDIAG: cpu time 4.0909: real time 4.0958
|
|
LRDIIS: cpu time 14.9771: real time 15.0166
|
|
LRDIAG: cpu time 4.1107: real time 4.1151
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.6865: real time 34.7561
|
|
|
|
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 = -23.10067245
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10067245 eV
|
|
|
|
energy without entropy = -23.10067245
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6363: real time 4.6471
|
|
HAMIL1: cpu time 7.0825: real time 7.1015
|
|
LRDIAG: cpu time 4.1229: real time 4.1287
|
|
LRDIIS: cpu time 15.2858: real time 15.3273
|
|
LRDIAG: cpu time 4.1516: real time 4.1553
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.2793: real time 35.3602
|
|
|
|
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 = -23.11003270
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11003270 eV
|
|
|
|
energy without entropy = -23.11003270
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.2028: real time 4.2091
|
|
HAMIL1: cpu time 7.6292: real time 7.6438
|
|
LRDIAG: cpu time 4.5268: real time 4.5309
|
|
LRDIIS: cpu time 16.1465: real time 16.2023
|
|
LRDIAG: cpu time 4.1709: real time 4.1792
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6766: real time 36.7656
|
|
|
|
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 = -23.11044511
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11044511 eV
|
|
|
|
energy without entropy = -23.11044511
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1593: real time 5.1710
|
|
HAMIL1: cpu time 7.4832: real time 7.5040
|
|
LRDIAG: cpu time 4.5549: real time 4.5642
|
|
LRDIIS: cpu time 16.4214: real time 16.4763
|
|
LRDIAG: cpu time 4.1646: real time 4.1717
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.7839: real time 37.8877
|
|
|
|
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 = -23.11047385
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11047385 eV
|
|
|
|
energy without entropy = -23.11047385
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.5392: real time 5.5536
|
|
HAMIL1: cpu time 7.1770: real time 7.1934
|
|
LRDIAG: cpu time 4.9664: real time 4.9772
|
|
LRDIIS: cpu time 15.6119: real time 15.6453
|
|
LRDIAG: cpu time 3.7621: real time 3.7673
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.0566: real time 37.1370
|
|
|
|
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 = -23.11047583
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11047583 eV
|
|
|
|
energy without entropy = -23.11047583
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6108: real time 4.6208
|
|
HAMIL1: cpu time 7.0960: real time 7.1132
|
|
LRDIAG: cpu time 3.5443: real time 3.5475
|
|
LRDIIS: cpu time 17.2254: real time 17.2751
|
|
LRDIAG: cpu time 4.1512: real time 4.1552
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6281: real time 36.7121
|
|
|
|
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 = -23.11047990
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11047990 eV
|
|
|
|
energy without entropy = -23.11047990
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5230: real time 4.5291
|
|
HAMIL1: cpu time 7.3199: real time 7.3318
|
|
LRDIAG: cpu time 4.5487: real time 4.5538
|
|
LRDIIS: cpu time 17.8008: real time 17.8487
|
|
LRDIAG: cpu time 3.6881: real time 3.6915
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.8808: real time 37.9551
|
|
|
|
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 = -23.11048112
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11048112 eV
|
|
|
|
energy without entropy = -23.11048112
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.220 -0.204 0.000
|
|
dielectric tensor component 1 : 7.261 -0.028 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1231: real time 5.1317
|
|
HAMIL1: cpu time 7.6219: real time 7.6362
|
|
LRDIAG: cpu time 4.5539: real time 4.5612
|
|
LRDIIS: cpu time 17.3287: real time 17.3800
|
|
LRDIAG: cpu time 5.8077: real time 5.8181
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.4354: real time 40.5274
|
|
|
|
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 = -22.47457202
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47457202 eV
|
|
|
|
energy without entropy = -22.47457202
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1383: real time 5.1504
|
|
HAMIL1: cpu time 7.5607: real time 7.5784
|
|
LRDIAG: cpu time 3.4439: real time 3.4468
|
|
LRDIIS: cpu time 15.7136: real time 15.7646
|
|
LRDIAG: cpu time 5.8043: real time 5.8158
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.6610: real time 37.7564
|
|
|
|
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 = -23.06252685
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06252685 eV
|
|
|
|
energy without entropy = -23.06252685
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1006: real time 5.1119
|
|
HAMIL1: cpu time 6.6847: real time 6.7015
|
|
LRDIAG: cpu time 4.5242: real time 4.5304
|
|
LRDIIS: cpu time 15.8679: real time 15.9081
|
|
LRDIAG: cpu time 4.0945: real time 4.1007
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.2722: real time 36.3528
|
|
|
|
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 = -23.07176840
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07176840 eV
|
|
|
|
energy without entropy = -23.07176840
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7760: real time 4.7859
|
|
HAMIL1: cpu time 7.5804: real time 7.6018
|
|
LRDIAG: cpu time 4.5386: real time 4.5478
|
|
LRDIIS: cpu time 16.3496: real time 16.3983
|
|
LRDIAG: cpu time 3.7555: real time 3.7780
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.0003: real time 37.1119
|
|
|
|
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 = -23.07218073
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07218073 eV
|
|
|
|
energy without entropy = -23.07218073
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7243: real time 4.7552
|
|
HAMIL1: cpu time 7.2996: real time 7.3164
|
|
LRDIAG: cpu time 4.4936: real time 4.4999
|
|
LRDIIS: cpu time 16.4853: real time 16.5555
|
|
LRDIAG: cpu time 2.9216: real time 2.9275
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.9248: real time 36.0547
|
|
|
|
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 = -23.07221195
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07221195 eV
|
|
|
|
energy without entropy = -23.07221195
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0914: real time 5.0984
|
|
HAMIL1: cpu time 7.6670: real time 7.6811
|
|
LRDIAG: cpu time 4.5203: real time 4.5257
|
|
LRDIIS: cpu time 16.9184: real time 16.9587
|
|
LRDIAG: cpu time 4.1246: real time 4.1273
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.3220: real time 38.3914
|
|
|
|
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 = -23.07221369
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07221369 eV
|
|
|
|
energy without entropy = -23.07221369
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0657: real time 5.0718
|
|
HAMIL1: cpu time 7.6114: real time 7.6266
|
|
LRDIAG: cpu time 4.4726: real time 4.4805
|
|
LRDIIS: cpu time 17.5589: real time 17.6061
|
|
LRDIAG: cpu time 4.1235: real time 4.1276
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.8324: real time 38.9129
|
|
|
|
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 = -23.07221592
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07221592 eV
|
|
|
|
energy without entropy = -23.07221592
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0502: real time 5.0587
|
|
HAMIL1: cpu time 7.6236: real time 7.6408
|
|
LRDIAG: cpu time 4.5065: real time 4.5119
|
|
LRDIIS: cpu time 17.6898: real time 17.7297
|
|
LRDIAG: cpu time 4.1205: real time 4.1240
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.9910: real time 39.0654
|
|
|
|
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 = -23.07221708
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07221708 eV
|
|
|
|
energy without entropy = -23.07221708
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.203 46.143 -0.001
|
|
dielectric tensor component 2 : -0.028 7.250 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1179: real time 5.1244
|
|
HAMIL1: cpu time 7.5080: real time 7.5254
|
|
LRDIAG: cpu time 4.5214: real time 4.5280
|
|
LRDIIS: cpu time 17.5475: real time 17.5891
|
|
LRDIAG: cpu time 5.8150: real time 5.8221
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.5101: real time 40.5894
|
|
|
|
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 = -23.41659183
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41659183 eV
|
|
|
|
energy without entropy = -23.41659183
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3669: real time 4.3741
|
|
HAMIL1: cpu time 7.4801: real time 7.4984
|
|
LRDIAG: cpu time 4.5050: real time 4.5119
|
|
LRDIIS: cpu time 15.6567: real time 15.7117
|
|
LRDIAG: cpu time 5.6855: real time 5.6917
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.6945: real time 37.7882
|
|
|
|
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 = -24.14096307
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14096307 eV
|
|
|
|
energy without entropy = -24.14096307
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0598: real time 5.0677
|
|
HAMIL1: cpu time 7.7965: real time 7.8094
|
|
LRDIAG: cpu time 5.0378: real time 5.0431
|
|
LRDIIS: cpu time 15.5194: real time 15.5524
|
|
LRDIAG: cpu time 3.7533: real time 3.7561
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.1671: real time 37.2289
|
|
|
|
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 = -24.15200856
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15200856 eV
|
|
|
|
energy without entropy = -24.15200856
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5383: real time 4.5447
|
|
HAMIL1: cpu time 7.0279: real time 7.0398
|
|
LRDIAG: cpu time 4.0854: real time 4.0906
|
|
LRDIIS: cpu time 15.3793: real time 15.4152
|
|
LRDIAG: cpu time 3.6960: real time 3.7006
|
|
--------------------------------------------
|
|
LOOP: cpu time 34.7272: real time 34.7911
|
|
|
|
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 = -24.15244097
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15244097 eV
|
|
|
|
energy without entropy = -24.15244097
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5187: real time 4.5274
|
|
HAMIL1: cpu time 7.1717: real time 7.1890
|
|
LRDIAG: cpu time 4.5276: real time 4.5357
|
|
LRDIIS: cpu time 16.3149: real time 16.3577
|
|
LRDIAG: cpu time 4.1467: real time 4.1544
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.6800: real time 36.7646
|
|
|
|
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 = -24.15246929
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15246929 eV
|
|
|
|
energy without entropy = -24.15246929
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0656: real time 5.0758
|
|
HAMIL1: cpu time 7.6204: real time 7.6396
|
|
LRDIAG: cpu time 4.5327: real time 4.5415
|
|
LRDIIS: cpu time 16.9021: real time 16.9504
|
|
LRDIAG: cpu time 4.3758: real time 4.3825
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.4970: real time 38.5902
|
|
|
|
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 = -24.15247127
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15247127 eV
|
|
|
|
energy without entropy = -24.15247127
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0153: real time 5.0257
|
|
HAMIL1: cpu time 7.7591: real time 7.7738
|
|
LRDIAG: cpu time 4.0643: real time 4.0703
|
|
LRDIIS: cpu time 15.5947: real time 15.6217
|
|
LRDIAG: cpu time 3.9391: real time 3.9431
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.3727: real time 36.4348
|
|
|
|
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 = -24.15247458
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15247458 eV
|
|
|
|
energy without entropy = -24.15247458
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1094: real time 5.1164
|
|
HAMIL1: cpu time 7.4124: real time 7.4287
|
|
LRDIAG: cpu time 4.5151: real time 4.5230
|
|
LRDIIS: cpu time 17.6162: real time 17.6720
|
|
LRDIAG: cpu time 4.0951: real time 4.1011
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.7484: real time 38.8415
|
|
|
|
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 = -24.15247640
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15247640 eV
|
|
|
|
energy without entropy = -24.15247640
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.001 48.302
|
|
dielectric tensor component 3 : 0.000 -0.000 7.543
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.260859 -0.027545 0.000016
|
|
-0.027566 7.250419 -0.000072
|
|
0.000002 -0.000072 7.542851
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0155: real time 5.0248
|
|
HAMIL1: cpu time 7.5380: real time 7.5579
|
|
LRDIAG: cpu time 4.4078: real time 4.4145
|
|
LRDIIS: cpu time 17.2427: real time 17.2936
|
|
LRDIAG: cpu time 5.7426: real time 5.7528
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.9472: real time 40.0442
|
|
|
|
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 = -22.50288978
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50288978 eV
|
|
|
|
energy without entropy = -22.50288978
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0261: real time 5.0367
|
|
HAMIL1: cpu time 7.6119: real time 7.6320
|
|
LRDIAG: cpu time 4.4547: real time 4.4616
|
|
LRDIIS: cpu time 14.8002: real time 14.8487
|
|
LRDIAG: cpu time 5.7193: real time 5.7289
|
|
MIXING: cpu time 0.0653: real time 0.0654
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.3658: real time 41.4680
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69679E+00 rms(broyden)= 0.69668E+00
|
|
rms(prec ) = 0.82160E+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 = -23.10067245
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10067245 eV
|
|
|
|
energy without entropy = -23.10067245
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0259: real time 5.0360
|
|
HAMIL1: cpu time 7.5116: real time 7.5277
|
|
LRDIAG: cpu time 4.4103: real time 4.4191
|
|
LRDIIS: cpu time 15.7847: real time 15.8344
|
|
LRDIAG: cpu time 4.1651: real time 4.1717
|
|
MIXING: cpu time 0.0786: real time 0.0787
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.6739: real time 40.7699
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41129E+00 rms(broyden)= 0.41128E+00
|
|
rms(prec ) = 0.47855E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3519
|
|
2.3519
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.44006397
|
|
-V(xc)+E(xc) XCENC = 0.25298531
|
|
PAW double counting = 1.97517487 -1.97302533
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.26181922
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.44674834 eV
|
|
|
|
energy without entropy = -22.44674834
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9811: real time 4.9870
|
|
HAMIL1: cpu time 6.2267: real time 6.2386
|
|
LRDIAG: cpu time 4.4423: real time 4.4470
|
|
LRDIIS: cpu time 15.9905: real time 16.0351
|
|
LRDIAG: cpu time 4.3878: real time 4.3896
|
|
MIXING: cpu time 0.0944: real time 0.0946
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.5435: real time 39.6166
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64894E-01 rms(broyden)= 0.64892E-01
|
|
rms(prec ) = 0.73690E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1768
|
|
1.9634 2.3901
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32595683
|
|
-V(xc)+E(xc) XCENC = 1.41387453
|
|
PAW double counting = 10.59220541 -10.57895882
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.45609117
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35492688 eV
|
|
|
|
energy without entropy = -22.35492688
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1391: real time 5.1459
|
|
HAMIL1: cpu time 7.6302: real time 7.6454
|
|
LRDIAG: cpu time 4.4415: real time 4.4458
|
|
LRDIIS: cpu time 15.9426: real time 15.9794
|
|
LRDIAG: cpu time 4.0537: real time 4.0562
|
|
MIXING: cpu time 0.0816: real time 0.0818
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.9631: real time 41.0314
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.97269E-02 rms(broyden)= 0.97259E-02
|
|
rms(prec ) = 0.10770E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0036
|
|
1.4341 2.4623 2.1145
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40995063
|
|
-V(xc)+E(xc) XCENC = 1.54693677
|
|
PAW double counting = 10.64482352 -10.62942019
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54315519
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39076573 eV
|
|
|
|
energy without entropy = -22.39076573
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1692: real time 5.1807
|
|
HAMIL1: cpu time 7.5981: real time 7.6133
|
|
LRDIAG: cpu time 4.4074: real time 4.4150
|
|
LRDIIS: cpu time 16.2965: real time 16.3370
|
|
LRDIAG: cpu time 4.0609: real time 4.0645
|
|
MIXING: cpu time 0.0816: real time 0.0818
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.2831: real time 41.3643
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36313E-02 rms(broyden)= 0.36309E-02
|
|
rms(prec ) = 0.39143E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8920
|
|
1.0248 1.6547 2.4443 2.4443
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42227504
|
|
-V(xc)+E(xc) XCENC = 1.56423536
|
|
PAW double counting = 10.42795166 -10.41250988
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55443927
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39703717 eV
|
|
|
|
energy without entropy = -22.39703717
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1321: real time 5.1375
|
|
HAMIL1: cpu time 7.5752: real time 7.5880
|
|
LRDIAG: cpu time 3.3230: real time 3.3264
|
|
LRDIIS: cpu time 16.5457: real time 16.5937
|
|
LRDIAG: cpu time 4.0607: real time 4.0652
|
|
MIXING: cpu time 0.0935: real time 0.0936
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.4347: real time 40.5127
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13316E-02 rms(broyden)= 0.13314E-02
|
|
rms(prec ) = 0.15174E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8992
|
|
2.8033 2.4223 1.9778 0.9634 1.3290
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42450972
|
|
-V(xc)+E(xc) XCENC = 1.56820484
|
|
PAW double counting = 10.30276628 -10.28738191
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55822428
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39914479 eV
|
|
|
|
energy without entropy = -22.39914479
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7230: real time 4.7305
|
|
HAMIL1: cpu time 7.5883: real time 7.6026
|
|
LRDIAG: cpu time 4.5200: real time 4.5256
|
|
LRDIIS: cpu time 16.2982: real time 16.3380
|
|
LRDIAG: cpu time 2.8651: real time 2.8667
|
|
MIXING: cpu time 0.0771: real time 0.0771
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.7571: real time 39.8287
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14925E-03 rms(broyden)= 0.14917E-03
|
|
rms(prec ) = 0.17229E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7586
|
|
2.8580 2.4442 1.9547 1.3500 0.9722 0.9722
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42872508
|
|
-V(xc)+E(xc) XCENC = 1.57150346
|
|
PAW double counting = 10.25320175 -10.23784546
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55843481
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40030015 eV
|
|
|
|
energy without entropy = -22.40030015
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1477: real time 5.1551
|
|
HAMIL1: cpu time 7.5869: real time 7.6027
|
|
LRDIAG: cpu time 4.4821: real time 4.4904
|
|
LRDIIS: cpu time 17.2601: real time 17.3099
|
|
LRDIAG: cpu time 4.0597: real time 4.0654
|
|
MIXING: cpu time 0.0614: real time 0.0616
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.3279: real time 42.4203
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.82338E-04 rms(broyden)= 0.82328E-04
|
|
rms(prec ) = 0.89164E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7995
|
|
2.8290 2.3805 2.1929 1.8058 1.3250 0.9529 1.1108
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42846173
|
|
-V(xc)+E(xc) XCENC = 1.57148900
|
|
PAW double counting = 10.24999204 -10.23463472
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55874596
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40036138 eV
|
|
|
|
energy without entropy = -22.40036138
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1428: real time 5.1520
|
|
HAMIL1: cpu time 7.4620: real time 7.4783
|
|
LRDIAG: cpu time 4.4555: real time 4.4631
|
|
LRDIIS: cpu time 18.1504: real time 18.2070
|
|
LRDIAG: cpu time 4.0649: real time 4.0696
|
|
MIXING: cpu time 0.0523: real time 0.0524
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.8732: real time 41.9699
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27811E-04 rms(broyden)= 0.27808E-04
|
|
rms(prec ) = 0.33517E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7736
|
|
2.9070 2.5449 2.3848 1.9867 1.1681 1.1681 1.0145 1.0145
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42855364
|
|
-V(xc)+E(xc) XCENC = 1.57153104
|
|
PAW double counting = 10.25308158 -10.23772052
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55870706
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40036860 eV
|
|
|
|
energy without entropy = -22.40036860
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1475: real time 5.1565
|
|
HAMIL1: cpu time 7.5790: real time 7.5977
|
|
LRDIAG: cpu time 4.4628: real time 4.4726
|
|
LRDIIS: cpu time 18.7101: real time 18.7605
|
|
LRDIAG: cpu time 4.0686: real time 4.0741
|
|
MIXING: cpu time 0.0692: real time 0.0694
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.6900: real time 43.7898
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.96203E-05 rms(broyden)= 0.96173E-05
|
|
rms(prec ) = 0.11420E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7402
|
|
2.9007 2.6376 2.4222 1.9551 1.5149 1.1814 1.1814 0.9343 0.9343
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42847529
|
|
-V(xc)+E(xc) XCENC = 1.57151852
|
|
PAW double counting = 10.25291479 -10.23755311
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55878420
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40037929 eV
|
|
|
|
energy without entropy = -22.40037929
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1422: real time 5.1520
|
|
HAMIL1: cpu time 7.5097: real time 7.5254
|
|
LRDIAG: cpu time 4.7680: real time 4.7737
|
|
LRDIIS: cpu time 19.3710: real time 19.4070
|
|
LRDIAG: cpu time 3.6463: real time 3.6497
|
|
MIXING: cpu time 0.0419: real time 0.0419
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.7493: real time 43.8237
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.31809E-05 rms(broyden)= 0.31800E-05
|
|
rms(prec ) = 0.36253E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7102
|
|
2.9212 2.6517 2.4297 2.0712 1.8772 1.2967 1.0886 0.9706 0.8977 0.8977
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42849008
|
|
-V(xc)+E(xc) XCENC = 1.57152129
|
|
PAW double counting = 10.25310152 -10.23773998
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55877169
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40037894 eV
|
|
|
|
energy without entropy = -22.40037894
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6253: real time 4.6330
|
|
HAMIL1: cpu time 6.9350: real time 6.9506
|
|
LRDIAG: cpu time 3.9417: real time 3.9474
|
|
LRDIIS: cpu time 19.5276: real time 19.5760
|
|
LRDIAG: cpu time 3.6098: real time 3.6135
|
|
MIXING: cpu time 0.0813: real time 0.0815
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.9878: real time 42.0744
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18254E-05 rms(broyden)= 0.18247E-05
|
|
rms(prec ) = 0.22647E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6624
|
|
2.9422 2.6770 2.4263 2.1599 1.9143 1.2200 1.1644 0.9614 1.0400 1.0400
|
|
0.7404
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42849026
|
|
-V(xc)+E(xc) XCENC = 1.57152258
|
|
PAW double counting = 10.25319848 -10.23783689
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55877351
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40037960 eV
|
|
|
|
energy without entropy = -22.40037960
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.6618: real time 4.6711
|
|
HAMIL1: cpu time 7.4714: real time 7.4834
|
|
LRDIAG: cpu time 3.5419: real time 3.5458
|
|
LRDIIS: cpu time 19.9483: real time 19.9814
|
|
LRDIAG: cpu time 3.3096: real time 3.3122
|
|
MIXING: cpu time 0.0732: real time 0.0734
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.9096: real time 41.9750
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.53339E-06 rms(broyden)= 0.53285E-06
|
|
rms(prec ) = 0.59591E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6219
|
|
2.9368 2.6907 2.4176 2.2005 1.9464 1.3184 1.3184 1.0814 1.0814 0.9448
|
|
0.8692 0.6575
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42849159
|
|
-V(xc)+E(xc) XCENC = 1.57152289
|
|
PAW double counting = 10.25320870 -10.23784712
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55877260
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40037973 eV
|
|
|
|
energy without entropy = -22.40037973
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.402 -0.204 0.000
|
|
dielectric tensor component 1 : 7.015 -0.028 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0287: real time 0.0289
|
|
FORNL : cpu time 5.8394: real time 5.8415
|
|
STRESS: cpu time 13.5820: real time 13.6039
|
|
FORCOR: cpu time 0.0371: real time 0.0371
|
|
OFIELD: cpu time 0.0107: real time 0.0107
|
|
FORLOC: cpu time 0.0139: real time 0.0139
|
|
FORNL : cpu time 5.7893: real time 5.7903
|
|
STRESS: cpu time 14.3108: real time 14.3313
|
|
FORCOR: cpu time 0.0401: real time 0.0401
|
|
OFIELD: cpu time 0.0074: real time 0.0074
|
|
FORNLD: cpu time 902.5690: real time 904.1521
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00052 0.00253 48.66113 ( -0.00003 0.00000 1.91146)
|
|
0.00246 0.00064 0.54837 ( 0.00000 -0.00002 0.04943)
|
|
48.66115 0.54837 0.00095 ( 1.91146 0.04943 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00001 0.00003 0.58362
|
|
0.00003 0.00001 0.00658
|
|
0.58362 0.00658 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53684 0.89144 2.52649 2.67410 -0.00010 0.01509 ( 0.21286 4.00000)
|
|
1.55121 4.45721 7.58139 2.67415 -0.00007 -0.01513 ( 0.21286 4.00000)
|
|
12.34463 0.00000 10.10826 2.68110 0.00078 0.00102 ( 0.21280 4.00000)
|
|
0.00757 0.00000 5.05336 2.68102 0.00079 -0.00096 ( 0.21280 4.00000)
|
|
12.34501 3.56576 2.52649 2.67416 -0.00006 0.01516 ( 0.21286 4.00000)
|
|
0.00719 1.78289 7.58139 2.67417 -0.00010 -0.01518 ( 0.21286 4.00000)
|
|
1.53645 2.67433 10.10826 2.68111 0.00081 0.00099 ( 0.21280 4.00000)
|
|
1.55160 2.67433 5.05336 2.68106 0.00077 -0.00097 ( 0.21280 4.00000)
|
|
1.53684 6.24009 2.52649 2.67419 -0.00003 0.01516 ( 0.21286 4.00000)
|
|
1.55121 9.80586 7.58139 2.67410 -0.00007 -0.01507 ( 0.21286 4.00000)
|
|
12.34463 5.34865 10.10826 2.68111 0.00087 0.00093 ( 0.21280 4.00000)
|
|
0.00757 5.34865 5.05336 2.68107 0.00078 -0.00100 ( 0.21280 4.00000)
|
|
12.34501 8.91441 2.52649 2.67406 -0.00008 0.01517 ( 0.21286 4.00000)
|
|
0.00719 7.13154 7.58139 2.67418 -0.00011 -0.01509 ( 0.21286 4.00000)
|
|
1.53645 8.02298 10.10826 2.68106 0.00075 0.00099 ( 0.21280 4.00000)
|
|
1.55160 8.02298 5.05336 2.68109 0.00075 -0.00098 ( 0.21280 4.00000)
|
|
4.62489 0.89144 2.52649 2.67409 -0.00007 0.01506 ( 0.21286 4.00000)
|
|
4.63926 4.45721 7.58139 2.67413 -0.00016 -0.01516 ( 0.21286 4.00000)
|
|
3.08048 0.00000 10.10826 2.68111 0.00072 0.00100 ( 0.21280 4.00000)
|
|
3.09562 0.00000 5.05336 2.68103 0.00080 -0.00092 ( 0.21280 4.00000)
|
|
3.08086 3.56576 2.52649 2.67406 -0.00004 0.01511 ( 0.21286 4.00000)
|
|
3.09524 1.78289 7.58139 2.67409 -0.00010 -0.01514 ( 0.21286 4.00000)
|
|
4.62450 2.67433 10.10826 2.68106 0.00075 0.00100 ( 0.21280 4.00000)
|
|
4.63965 2.67433 5.05336 2.68106 0.00085 -0.00097 ( 0.21280 4.00000)
|
|
4.62489 6.24009 2.52649 2.67412 -0.00005 0.01508 ( 0.21286 4.00000)
|
|
4.63926 9.80586 7.58139 2.67416 -0.00006 -0.01512 ( 0.21286 4.00000)
|
|
3.08048 5.34865 10.10826 2.68108 0.00083 0.00092 ( 0.21280 4.00000)
|
|
3.09562 5.34865 5.05336 2.68102 0.00084 -0.00098 ( 0.21280 4.00000)
|
|
3.08086 8.91441 2.52649 2.67415 -0.00004 0.01514 ( 0.21286 4.00000)
|
|
3.09524 7.13154 7.58139 2.67411 -0.00009 -0.01510 ( 0.21286 4.00000)
|
|
4.62450 8.02298 10.10826 2.68109 0.00086 0.00102 ( 0.21280 4.00000)
|
|
4.63965 8.02298 5.05336 2.68104 0.00080 -0.00098 ( 0.21280 4.00000)
|
|
7.71294 0.89144 2.52649 2.67415 -0.00011 0.01509 ( 0.21286 4.00000)
|
|
7.72731 4.45721 7.58139 2.67412 -0.00012 -0.01508 ( 0.21286 4.00000)
|
|
6.16853 0.00000 10.10826 2.68111 0.00073 0.00095 ( 0.21280 4.00000)
|
|
6.18367 0.00000 5.05336 2.68108 0.00073 -0.00095 ( 0.21280 4.00000)
|
|
6.16891 3.56576 2.52649 2.67406 -0.00007 0.01518 ( 0.21286 4.00000)
|
|
6.18329 1.78289 7.58139 2.67413 -0.00004 -0.01515 ( 0.21286 4.00000)
|
|
7.71255 2.67433 10.10826 2.68105 0.00076 0.00098 ( 0.21280 4.00000)
|
|
7.72770 2.67433 5.05336 2.68107 0.00076 -0.00096 ( 0.21280 4.00000)
|
|
7.71294 6.24009 2.52649 2.67410 -0.00008 0.01517 ( 0.21286 4.00000)
|
|
7.72731 9.80586 7.58139 2.67413 -0.00004 -0.01510 ( 0.21286 4.00000)
|
|
6.16853 5.34865 10.10826 2.68107 0.00081 0.00097 ( 0.21280 4.00000)
|
|
6.18367 5.34865 5.05336 2.68114 0.00084 -0.00095 ( 0.21280 4.00000)
|
|
6.16891 8.91441 2.52649 2.67410 -0.00006 0.01511 ( 0.21286 4.00000)
|
|
6.18329 7.13154 7.58139 2.67408 -0.00011 -0.01513 ( 0.21286 4.00000)
|
|
7.71255 8.02298 10.10826 2.68114 0.00085 0.00098 ( 0.21280 4.00000)
|
|
7.72770 8.02298 5.05336 2.68109 0.00084 -0.00099 ( 0.21280 4.00000)
|
|
10.80099 0.89144 2.52649 2.67412 -0.00011 0.01506 ( 0.21286 4.00000)
|
|
10.81536 4.45721 7.58139 2.67416 -0.00012 -0.01512 ( 0.21286 4.00000)
|
|
9.25658 0.00000 10.10826 2.68108 0.00074 0.00093 ( 0.21280 4.00000)
|
|
9.27172 0.00000 5.05336 2.68102 0.00075 -0.00098 ( 0.21280 4.00000)
|
|
9.25696 3.56576 2.52649 2.67415 -0.00007 0.01519 ( 0.21286 4.00000)
|
|
9.27134 1.78289 7.58139 2.67413 -0.00011 -0.01508 ( 0.21286 4.00000)
|
|
10.80060 2.67433 10.10826 2.68110 0.00082 0.00099 ( 0.21280 4.00000)
|
|
10.81575 2.67433 5.05336 2.68105 0.00078 -0.00090 ( 0.21280 4.00000)
|
|
10.80099 6.24009 2.52649 2.67418 -0.00001 0.01510 ( 0.21286 4.00000)
|
|
10.81536 9.80586 7.58139 2.67410 -0.00006 -0.01507 ( 0.21286 4.00000)
|
|
9.25658 5.34865 10.10826 2.68106 0.00080 0.00098 ( 0.21280 4.00000)
|
|
9.27172 5.34865 5.05336 2.68105 0.00080 -0.00099 ( 0.21280 4.00000)
|
|
9.25696 8.91441 2.52649 2.67402 -0.00009 0.01506 ( 0.21286 4.00000)
|
|
9.27134 7.13154 7.58139 2.67414 -0.00010 -0.01512 ( 0.21286 4.00000)
|
|
10.80060 8.02298 10.10826 2.68109 0.00077 0.00098 ( 0.21280 4.00000)
|
|
10.81575 8.02298 5.05336 2.68108 0.00088 -0.00098 ( 0.21280 4.00000)
|
|
1.52800 0.89144 4.42750 -2.69836 0.00343 0.00760 ( -0.08975 4.00000)
|
|
1.56005 4.45721 9.48240 -2.69833 0.00316 -0.00746 ( -0.08975 4.00000)
|
|
0.02000 0.00000 1.89353 -2.65409 -0.00387 -0.00835 ( -0.08958 4.00000)
|
|
12.33220 0.00000 6.94843 -2.65388 -0.00380 0.00851 ( -0.08958 4.00000)
|
|
12.33618 3.56576 4.42750 -2.69825 0.00328 0.00766 ( -0.08975 4.00000)
|
|
0.01602 1.78289 9.48240 -2.69831 0.00321 -0.00752 ( -0.08975 4.00000)
|
|
1.56402 2.67433 1.89353 -2.65404 -0.00384 -0.00848 ( -0.08958 4.00000)
|
|
1.52403 2.67433 6.94843 -2.65382 -0.00388 0.00853 ( -0.08958 4.00000)
|
|
1.52800 6.24009 4.42750 -2.69826 0.00331 0.00753 ( -0.08975 4.00000)
|
|
1.56005 9.80586 9.48240 -2.69835 0.00316 -0.00764 ( -0.08975 4.00000)
|
|
0.02000 5.34865 1.89353 -2.65413 -0.00390 -0.00850 ( -0.08958 4.00000)
|
|
12.33220 5.34865 6.94843 -2.65382 -0.00392 0.00844 ( -0.08958 4.00000)
|
|
12.33618 8.91441 4.42750 -2.69830 0.00333 0.00749 ( -0.08975 4.00000)
|
|
0.01602 7.13154 9.48240 -2.69832 0.00311 -0.00759 ( -0.08975 4.00000)
|
|
1.56402 8.02298 1.89353 -2.65410 -0.00402 -0.00849 ( -0.08958 4.00000)
|
|
1.52403 8.02298 6.94843 -2.65379 -0.00397 0.00830 ( -0.08958 4.00000)
|
|
4.61605 0.89144 4.42750 -2.69827 0.00332 0.00757 ( -0.08975 4.00000)
|
|
4.64810 4.45721 9.48240 -2.69838 0.00318 -0.00753 ( -0.08975 4.00000)
|
|
3.10805 0.00000 1.89353 -2.65407 -0.00402 -0.00849 ( -0.08958 4.00000)
|
|
3.06805 0.00000 6.94843 -2.65379 -0.00381 0.00842 ( -0.08958 4.00000)
|
|
3.07203 3.56576 4.42750 -2.69828 0.00335 0.00754 ( -0.08975 4.00000)
|
|
3.10407 1.78289 9.48240 -2.69827 0.00329 -0.00754 ( -0.08975 4.00000)
|
|
4.65207 2.67433 1.89353 -2.65401 -0.00388 -0.00839 ( -0.08958 4.00000)
|
|
4.61208 2.67433 6.94843 -2.65379 -0.00377 0.00841 ( -0.08958 4.00000)
|
|
4.61605 6.24009 4.42750 -2.69834 0.00334 0.00741 ( -0.08975 4.00000)
|
|
4.64810 9.80586 9.48240 -2.69839 0.00313 -0.00761 ( -0.08975 4.00000)
|
|
3.10805 5.34865 1.89353 -2.65412 -0.00371 -0.00846 ( -0.08958 4.00000)
|
|
3.06805 5.34865 6.94843 -2.65377 -0.00388 0.00835 ( -0.08958 4.00000)
|
|
3.07203 8.91441 4.42750 -2.69821 0.00333 0.00739 ( -0.08975 4.00000)
|
|
3.10407 7.13154 9.48240 -2.69834 0.00316 -0.00768 ( -0.08975 4.00000)
|
|
4.65207 8.02298 1.89353 -2.65407 -0.00387 -0.00843 ( -0.08958 4.00000)
|
|
4.61208 8.02298 6.94843 -2.65379 -0.00390 0.00829 ( -0.08958 4.00000)
|
|
7.70410 0.89144 4.42750 -2.69823 0.00330 0.00759 ( -0.08975 4.00000)
|
|
7.73615 4.45721 9.48240 -2.69825 0.00322 -0.00753 ( -0.08975 4.00000)
|
|
6.19610 0.00000 1.89353 -2.65417 -0.00397 -0.00840 ( -0.08958 4.00000)
|
|
6.15610 0.00000 6.94843 -2.65384 -0.00394 0.00844 ( -0.08958 4.00000)
|
|
6.16008 3.56576 4.42750 -2.69830 0.00313 0.00754 ( -0.08975 4.00000)
|
|
6.19212 1.78289 9.48240 -2.69831 0.00322 -0.00761 ( -0.08975 4.00000)
|
|
7.74012 2.67433 1.89353 -2.65409 -0.00398 -0.00849 ( -0.08958 4.00000)
|
|
7.70013 2.67433 6.94843 -2.65386 -0.00386 0.00845 ( -0.08958 4.00000)
|
|
7.70410 6.24009 4.42750 -2.69837 0.00323 0.00753 ( -0.08975 4.00000)
|
|
7.73615 9.80586 9.48240 -2.69836 0.00323 -0.00753 ( -0.08975 4.00000)
|
|
6.19610 5.34865 1.89353 -2.65415 -0.00385 -0.00849 ( -0.08958 4.00000)
|
|
6.15610 5.34865 6.94843 -2.65382 -0.00387 0.00839 ( -0.08958 4.00000)
|
|
6.16008 8.91441 4.42750 -2.69826 0.00338 0.00756 ( -0.08975 4.00000)
|
|
6.19212 7.13154 9.48240 -2.69830 0.00320 -0.00749 ( -0.08975 4.00000)
|
|
7.74012 8.02298 1.89353 -2.65406 -0.00370 -0.00843 ( -0.08958 4.00000)
|
|
7.70013 8.02298 6.94843 -2.65374 -0.00391 0.00848 ( -0.08958 4.00000)
|
|
10.79215 0.89144 4.42750 -2.69832 0.00340 0.00754 ( -0.08975 4.00000)
|
|
10.82420 4.45721 9.48240 -2.69829 0.00312 -0.00753 ( -0.08975 4.00000)
|
|
9.28415 0.00000 1.89353 -2.65413 -0.00383 -0.00851 ( -0.08958 4.00000)
|
|
9.24415 0.00000 6.94843 -2.65383 -0.00386 0.00858 ( -0.08958 4.00000)
|
|
9.24813 3.56576 4.42750 -2.69822 0.00324 0.00751 ( -0.08975 4.00000)
|
|
9.28017 1.78289 9.48240 -2.69827 0.00313 -0.00758 ( -0.08975 4.00000)
|
|
10.82817 2.67433 1.89353 -2.65412 -0.00385 -0.00843 ( -0.08958 4.00000)
|
|
10.78818 2.67433 6.94843 -2.65384 -0.00383 0.00831 ( -0.08958 4.00000)
|
|
10.79215 6.24009 4.42750 -2.69831 0.00327 0.00745 ( -0.08975 4.00000)
|
|
10.82420 9.80586 9.48240 -2.69837 0.00321 -0.00755 ( -0.08975 4.00000)
|
|
9.28415 5.34865 1.89353 -2.65411 -0.00391 -0.00844 ( -0.08958 4.00000)
|
|
9.24415 5.34865 6.94843 -2.65377 -0.00381 0.00838 ( -0.08958 4.00000)
|
|
9.24813 8.91441 4.42750 -2.69821 0.00334 0.00772 ( -0.08975 4.00000)
|
|
9.28017 7.13154 9.48240 -2.69830 0.00327 -0.00751 ( -0.08975 4.00000)
|
|
10.82817 8.02298 1.89353 -2.65402 -0.00401 -0.00835 ( -0.08958 4.00000)
|
|
10.78818 8.02298 6.94843 -2.65372 -0.00388 0.00846 ( -0.08958 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.09430 0.00271 -0.00038
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0130: real time 5.0250
|
|
HAMIL1: cpu time 7.5809: real time 7.6033
|
|
LRDIAG: cpu time 4.4317: real time 4.4404
|
|
LRDIIS: cpu time 17.2282: real time 17.2748
|
|
LRDIAG: cpu time 5.7342: real time 5.7434
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.9883: real time 40.0871
|
|
|
|
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 = -22.47457202
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47457202 eV
|
|
|
|
energy without entropy = -22.47457202
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0042: real time 5.0132
|
|
HAMIL1: cpu time 7.5541: real time 7.5761
|
|
LRDIAG: cpu time 3.5361: real time 3.5424
|
|
LRDIIS: cpu time 15.5739: real time 15.6230
|
|
LRDIAG: cpu time 5.7831: real time 5.7945
|
|
MIXING: cpu time 0.0712: real time 0.0714
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.2324: real time 41.3378
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69586E+00 rms(broyden)= 0.69556E+00
|
|
rms(prec ) = 0.82011E+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 = -23.06252685
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06252685 eV
|
|
|
|
energy without entropy = -23.06252685
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0555: real time 4.0628
|
|
HAMIL1: cpu time 7.5740: real time 7.5941
|
|
LRDIAG: cpu time 4.4624: real time 4.4711
|
|
LRDIIS: cpu time 15.6969: real time 15.7512
|
|
LRDIAG: cpu time 4.0861: real time 4.0956
|
|
MIXING: cpu time 0.0684: real time 0.0685
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.6324: real time 39.7397
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41081E+00 rms(broyden)= 0.41080E+00
|
|
rms(prec ) = 0.47803E+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 = -0.43840240
|
|
-V(xc)+E(xc) XCENC = 0.25265103
|
|
PAW double counting = 1.95159889 -1.94943900
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.22852552
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41211700 eV
|
|
|
|
energy without entropy = -22.41211700
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9242: real time 4.9347
|
|
HAMIL1: cpu time 7.5711: real time 7.5896
|
|
LRDIAG: cpu time 3.5557: real time 3.5610
|
|
LRDIIS: cpu time 15.9234: real time 15.9775
|
|
LRDIAG: cpu time 4.0561: real time 4.0631
|
|
MIXING: cpu time 0.0763: real time 0.0766
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.7658: real time 39.8684
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64043E-01 rms(broyden)= 0.64037E-01
|
|
rms(prec ) = 0.72747E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2186
|
|
2.0581 2.3791
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32991057
|
|
-V(xc)+E(xc) XCENC = 1.41709900
|
|
PAW double counting = 10.44723846 -10.43390929
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.42230894
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.32179134 eV
|
|
|
|
energy without entropy = -22.32179134
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9742: real time 4.9837
|
|
HAMIL1: cpu time 6.8818: real time 6.8982
|
|
LRDIAG: cpu time 4.4538: real time 4.4628
|
|
LRDIIS: cpu time 15.8719: real time 15.9158
|
|
LRDIAG: cpu time 3.2247: real time 3.2285
|
|
MIXING: cpu time 0.0963: real time 0.0964
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.6564: real time 38.7419
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76771E-02 rms(broyden)= 0.76753E-02
|
|
rms(prec ) = 0.83791E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0141
|
|
1.4718 2.4676 2.1028
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40604888
|
|
-V(xc)+E(xc) XCENC = 1.54833964
|
|
PAW double counting = 10.35276082 -10.33727333
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51550520
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35772696 eV
|
|
|
|
energy without entropy = -22.35772696
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8768: real time 4.8854
|
|
HAMIL1: cpu time 6.9390: real time 6.9564
|
|
LRDIAG: cpu time 4.0366: real time 4.0430
|
|
LRDIIS: cpu time 15.4901: real time 15.5298
|
|
LRDIAG: cpu time 3.6251: real time 3.6318
|
|
MIXING: cpu time 0.0426: real time 0.0426
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.2614: real time 38.3454
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37096E-02 rms(broyden)= 0.37090E-02
|
|
rms(prec ) = 0.39857E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1129
|
|
1.0531 3.0284 1.8669 2.5034
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41823485
|
|
-V(xc)+E(xc) XCENC = 1.56198822
|
|
PAW double counting = 10.14843691 -10.13298866
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52201772
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36281610 eV
|
|
|
|
energy without entropy = -22.36281610
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.4873: real time 4.4963
|
|
HAMIL1: cpu time 6.9710: real time 6.9895
|
|
LRDIAG: cpu time 3.6723: real time 3.6789
|
|
LRDIIS: cpu time 15.1168: real time 15.1566
|
|
LRDIAG: cpu time 3.6999: real time 3.7046
|
|
MIXING: cpu time 0.0532: real time 0.0533
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.2859: real time 37.3697
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76825E-03 rms(broyden)= 0.76802E-03
|
|
rms(prec ) = 0.90708E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8664
|
|
2.8340 2.4348 1.9778 0.9318 1.1534
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42174697
|
|
-V(xc)+E(xc) XCENC = 1.56850930
|
|
PAW double counting = 9.94744063 -9.93208647
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52838455
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36626806 eV
|
|
|
|
energy without entropy = -22.36626806
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5438: real time 4.5521
|
|
HAMIL1: cpu time 6.1329: real time 6.1468
|
|
LRDIAG: cpu time 3.9698: real time 3.9765
|
|
LRDIIS: cpu time 15.9477: real time 15.9864
|
|
LRDIAG: cpu time 2.7725: real time 2.7743
|
|
MIXING: cpu time 0.0580: real time 0.0581
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.8484: real time 36.9219
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20416E-03 rms(broyden)= 0.20404E-03
|
|
rms(prec ) = 0.23866E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8715
|
|
2.9034 2.4553 1.9562 1.9562 0.9789 0.9789
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42442767
|
|
-V(xc)+E(xc) XCENC = 1.56921865
|
|
PAW double counting = 9.97228168 -9.95691966
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52626968
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36611667 eV
|
|
|
|
energy without entropy = -22.36611667
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9762: real time 4.9859
|
|
HAMIL1: cpu time 7.5549: real time 7.5775
|
|
LRDIAG: cpu time 4.4357: real time 4.4421
|
|
LRDIIS: cpu time 17.0498: real time 17.0944
|
|
LRDIAG: cpu time 4.0932: real time 4.1001
|
|
MIXING: cpu time 0.0686: real time 0.0686
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.8648: real time 41.9647
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.48834E-04 rms(broyden)= 0.48810E-04
|
|
rms(prec ) = 0.53939E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8219
|
|
2.8851 2.5050 2.3271 1.9181 1.1698 1.0207 0.9273
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42400272
|
|
-V(xc)+E(xc) XCENC = 1.56918876
|
|
PAW double counting = 9.97358958 -9.95821860
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52673753
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36618051 eV
|
|
|
|
energy without entropy = -22.36618051
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9537: real time 3.9604
|
|
HAMIL1: cpu time 7.4780: real time 7.4948
|
|
LRDIAG: cpu time 4.3859: real time 4.3930
|
|
LRDIIS: cpu time 22.2461: real time 22.3425
|
|
LRDIAG: cpu time 3.6408: real time 3.6539
|
|
MIXING: cpu time 0.0944: real time 0.0947
|
|
--------------------------------------------
|
|
LOOP: cpu time 45.2554: real time 45.4086
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19241E-04 rms(broyden)= 0.19236E-04
|
|
rms(prec ) = 0.20811E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8425
|
|
2.9178 2.5899 2.4615 2.0552 1.7673 1.0364 0.9559 0.9559
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42401238
|
|
-V(xc)+E(xc) XCENC = 1.56917046
|
|
PAW double counting = 9.97437550 -9.95900420
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52671416
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36618478 eV
|
|
|
|
energy without entropy = -22.36618478
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 6.4067: real time 6.4366
|
|
HAMIL1: cpu time 8.0572: real time 8.0956
|
|
LRDIAG: cpu time 3.9143: real time 3.9294
|
|
LRDIIS: cpu time 21.4163: real time 21.4988
|
|
LRDIAG: cpu time 4.0996: real time 4.1059
|
|
MIXING: cpu time 0.0633: real time 0.0634
|
|
--------------------------------------------
|
|
LOOP: cpu time 47.6662: real time 47.8436
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76188E-05 rms(broyden)= 0.76178E-05
|
|
rms(prec ) = 0.91437E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7928
|
|
2.9241 2.7367 2.4409 2.1194 1.9091 1.1198 1.0449 0.9614 0.8791
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42399792
|
|
-V(xc)+E(xc) XCENC = 1.56917770
|
|
PAW double counting = 9.97536824 -9.95999576
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52673978
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36618752 eV
|
|
|
|
energy without entropy = -22.36618752
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.7893: real time 4.7978
|
|
HAMIL1: cpu time 6.2300: real time 6.2418
|
|
LRDIAG: cpu time 4.4652: real time 4.4714
|
|
LRDIIS: cpu time 19.6855: real time 19.7458
|
|
LRDIAG: cpu time 4.0981: real time 4.1022
|
|
MIXING: cpu time 0.0745: real time 0.0746
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.0438: real time 43.1410
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13342E-05 rms(broyden)= 0.13328E-05
|
|
rms(prec ) = 0.14533E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7231
|
|
2.9296 2.7109 2.4381 2.1591 1.8963 1.1521 1.1521 0.9286 0.9286 0.9357
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42400429
|
|
-V(xc)+E(xc) XCENC = 1.56917616
|
|
PAW double counting = 9.97536231 -9.95999011
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52673176
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36618769 eV
|
|
|
|
energy without entropy = -22.36618769
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9683: real time 4.9796
|
|
HAMIL1: cpu time 6.9452: real time 6.9641
|
|
LRDIAG: cpu time 4.4501: real time 4.4599
|
|
LRDIIS: cpu time 20.2744: real time 20.3318
|
|
LRDIAG: cpu time 4.1004: real time 4.1070
|
|
MIXING: cpu time 0.0878: real time 0.0882
|
|
--------------------------------------------
|
|
LOOP: cpu time 44.5201: real time 44.6317
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11905E-05 rms(broyden)= 0.11904E-05
|
|
rms(prec ) = 0.13697E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6675
|
|
2.9328 2.7178 2.4286 2.2113 1.8932 1.4417 1.1672 0.9662 0.9662 0.9372
|
|
0.6798
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42400506
|
|
-V(xc)+E(xc) XCENC = 1.56917676
|
|
PAW double counting = 9.97536389 -9.95999171
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52673169
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36618781 eV
|
|
|
|
energy without entropy = -22.36618781
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.1015: real time 5.1119
|
|
HAMIL1: cpu time 6.9838: real time 6.9974
|
|
LRDIAG: cpu time 4.8758: real time 4.8806
|
|
LRDIIS: cpu time 19.6990: real time 19.7376
|
|
LRDIAG: cpu time 3.6920: real time 3.6948
|
|
MIXING: cpu time 0.1093: real time 0.1093
|
|
--------------------------------------------
|
|
LOOP: cpu time 44.3162: real time 44.3899
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.59251E-06 rms(broyden)= 0.59242E-06
|
|
rms(prec ) = 0.65715E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6234
|
|
2.9379 2.7328 2.4183 2.2804 1.8841 1.7128 1.1586 1.0002 1.0002 0.9490
|
|
0.8195 0.5872
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42400592
|
|
-V(xc)+E(xc) XCENC = 1.56917680
|
|
PAW double counting = 9.97536387 -9.95999171
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52673082
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36618779 eV
|
|
|
|
energy without entropy = -22.36618779
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.204 44.333 -0.000
|
|
dielectric tensor component 2 : -0.028 7.005 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0168: real time 0.0170
|
|
FORNL : cpu time 5.8812: real time 5.8849
|
|
STRESS: cpu time 14.1980: real time 14.2276
|
|
FORCOR: cpu time 0.0402: real time 0.0400
|
|
OFIELD: cpu time 0.0163: real time 0.0164
|
|
FORLOC: cpu time 0.0202: real time 0.0201
|
|
FORNL : cpu time 5.8069: real time 5.8098
|
|
STRESS: cpu time 13.7708: real time 13.8064
|
|
FORCOR: cpu time 0.0436: real time 0.0436
|
|
OFIELD: cpu time 0.0074: real time 0.0074
|
|
FORNLD: cpu time 929.8195: real time 931.3249
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00040 -0.00014 0.54720 ( -0.00000 -0.00000 0.04943)
|
|
-0.00007 -0.00026 48.57910 ( -0.00000 -0.00001 1.91262)
|
|
0.54720 48.57912 0.00089 ( 0.04943 1.91262 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00000 -0.00000 0.00656
|
|
-0.00000 -0.00000 0.58264
|
|
0.00656 0.58264 0.00001
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53684 0.89144 2.52649 -0.00008 2.67147 0.00005 ( 0.21286 4.00000)
|
|
1.55121 4.45721 7.58139 -0.00007 2.67148 -0.00001 ( 0.21286 4.00000)
|
|
12.34463 0.00000 10.10826 0.00079 2.67891 -0.00001 ( 0.21280 4.00000)
|
|
0.00757 0.00000 5.05336 0.00071 2.67894 0.00011 ( 0.21280 4.00000)
|
|
12.34501 3.56576 2.52649 -0.00009 2.67142 0.00008 ( 0.21286 4.00000)
|
|
0.00719 1.78289 7.58139 -0.00009 2.67138 -0.00002 ( 0.21286 4.00000)
|
|
1.53645 2.67433 10.10826 0.00075 2.67894 -0.00011 ( 0.21280 4.00000)
|
|
1.55160 2.67433 5.05336 0.00082 2.67889 0.00003 ( 0.21280 4.00000)
|
|
1.53684 6.24009 2.52649 -0.00004 2.67145 0.00002 ( 0.21286 4.00000)
|
|
1.55121 9.80586 7.58139 -0.00006 2.67144 -0.00004 ( 0.21286 4.00000)
|
|
12.34463 5.34865 10.10826 0.00074 2.67892 -0.00005 ( 0.21280 4.00000)
|
|
0.00757 5.34865 5.05336 0.00082 2.67898 0.00005 ( 0.21280 4.00000)
|
|
12.34501 8.91441 2.52649 -0.00019 2.67146 0.00001 ( 0.21286 4.00000)
|
|
0.00719 7.13154 7.58139 -0.00011 2.67140 0.00002 ( 0.21286 4.00000)
|
|
1.53645 8.02298 10.10826 0.00079 2.67886 -0.00007 ( 0.21280 4.00000)
|
|
1.55160 8.02298 5.05336 0.00081 2.67893 0.00004 ( 0.21280 4.00000)
|
|
4.62489 0.89144 2.52649 -0.00011 2.67140 0.00004 ( 0.21286 4.00000)
|
|
4.63926 4.45721 7.58139 -0.00010 2.67140 0.00001 ( 0.21286 4.00000)
|
|
3.08048 0.00000 10.10826 0.00080 2.67895 -0.00003 ( 0.21280 4.00000)
|
|
3.09562 0.00000 5.05336 0.00080 2.67898 0.00008 ( 0.21280 4.00000)
|
|
3.08086 3.56576 2.52649 0.00000 2.67145 0.00013 ( 0.21286 4.00000)
|
|
3.09524 1.78289 7.58139 -0.00011 2.67140 -0.00000 ( 0.21286 4.00000)
|
|
4.62450 2.67433 10.10826 0.00079 2.67893 -0.00004 ( 0.21280 4.00000)
|
|
4.63965 2.67433 5.05336 0.00082 2.67892 -0.00002 ( 0.21280 4.00000)
|
|
4.62489 6.24009 2.52649 -0.00003 2.67149 0.00013 ( 0.21286 4.00000)
|
|
4.63926 9.80586 7.58139 -0.00009 2.67145 -0.00000 ( 0.21286 4.00000)
|
|
3.08048 5.34865 10.10826 0.00072 2.67890 -0.00003 ( 0.21280 4.00000)
|
|
3.09562 5.34865 5.05336 0.00079 2.67894 0.00001 ( 0.21280 4.00000)
|
|
3.08086 8.91441 2.52649 -0.00017 2.67138 -0.00005 ( 0.21286 4.00000)
|
|
3.09524 7.13154 7.58139 -0.00013 2.67144 0.00001 ( 0.21286 4.00000)
|
|
4.62450 8.02298 10.10826 0.00080 2.67886 0.00001 ( 0.21280 4.00000)
|
|
4.63965 8.02298 5.05336 0.00077 2.67891 0.00009 ( 0.21280 4.00000)
|
|
7.71294 0.89144 2.52649 -0.00008 2.67145 0.00005 ( 0.21286 4.00000)
|
|
7.72731 4.45721 7.58139 -0.00007 2.67144 0.00003 ( 0.21286 4.00000)
|
|
6.16853 0.00000 10.10826 0.00077 2.67895 0.00004 ( 0.21280 4.00000)
|
|
6.18367 0.00000 5.05336 0.00076 2.67901 0.00008 ( 0.21280 4.00000)
|
|
6.16891 3.56576 2.52649 0.00002 2.67148 0.00008 ( 0.21286 4.00000)
|
|
6.18329 1.78289 7.58139 -0.00011 2.67139 -0.00004 ( 0.21286 4.00000)
|
|
7.71255 2.67433 10.10826 0.00079 2.67897 -0.00004 ( 0.21280 4.00000)
|
|
7.72770 2.67433 5.05336 0.00084 2.67896 -0.00005 ( 0.21280 4.00000)
|
|
7.71294 6.24009 2.52649 -0.00001 2.67155 0.00002 ( 0.21286 4.00000)
|
|
7.72731 9.80586 7.58139 -0.00008 2.67141 -0.00005 ( 0.21286 4.00000)
|
|
6.16853 5.34865 10.10826 0.00081 2.67893 -0.00011 ( 0.21280 4.00000)
|
|
6.18367 5.34865 5.05336 0.00068 2.67888 -0.00003 ( 0.21280 4.00000)
|
|
6.16891 8.91441 2.52649 -0.00007 2.67137 -0.00002 ( 0.21286 4.00000)
|
|
6.18329 7.13154 7.58139 -0.00015 2.67146 0.00009 ( 0.21286 4.00000)
|
|
7.71255 8.02298 10.10826 0.00073 2.67881 -0.00006 ( 0.21280 4.00000)
|
|
7.72770 8.02298 5.05336 0.00075 2.67891 0.00010 ( 0.21280 4.00000)
|
|
10.80099 0.89144 2.52649 -0.00001 2.67142 0.00001 ( 0.21286 4.00000)
|
|
10.81536 4.45721 7.58139 -0.00012 2.67143 0.00003 ( 0.21286 4.00000)
|
|
9.25658 0.00000 10.10826 0.00079 2.67893 -0.00001 ( 0.21280 4.00000)
|
|
9.27172 0.00000 5.05336 0.00078 2.67896 0.00006 ( 0.21280 4.00000)
|
|
9.25696 3.56576 2.52649 -0.00018 2.67145 0.00010 ( 0.21286 4.00000)
|
|
9.27134 1.78289 7.58139 -0.00009 2.67139 0.00000 ( 0.21286 4.00000)
|
|
10.80060 2.67433 10.10826 0.00078 2.67897 -0.00004 ( 0.21280 4.00000)
|
|
10.81575 2.67433 5.05336 0.00078 2.67892 0.00000 ( 0.21280 4.00000)
|
|
10.80099 6.24009 2.52649 -0.00018 2.67146 0.00006 ( 0.21286 4.00000)
|
|
10.81536 9.80586 7.58139 -0.00014 2.67145 0.00003 ( 0.21286 4.00000)
|
|
9.25658 5.34865 10.10826 0.00076 2.67893 -0.00006 ( 0.21280 4.00000)
|
|
9.27172 5.34865 5.05336 0.00077 2.67892 0.00002 ( 0.21280 4.00000)
|
|
9.25696 8.91441 2.52649 -0.00002 2.67151 -0.00001 ( 0.21286 4.00000)
|
|
9.27134 7.13154 7.58139 -0.00009 2.67151 0.00002 ( 0.21286 4.00000)
|
|
10.80060 8.02298 10.10826 0.00075 2.67891 0.00000 ( 0.21280 4.00000)
|
|
10.81575 8.02298 5.05336 0.00070 2.67889 0.00005 ( 0.21280 4.00000)
|
|
1.52800 0.89144 4.42750 0.00344 -2.69532 0.00041 ( -0.08975 4.00000)
|
|
1.56005 4.45721 9.48240 0.00325 -2.69543 -0.00020 ( -0.08975 4.00000)
|
|
0.02000 0.00000 1.89353 -0.00401 -2.65039 0.00023 ( -0.08958 4.00000)
|
|
12.33220 0.00000 6.94843 -0.00386 -2.65060 -0.00009 ( -0.08958 4.00000)
|
|
12.33618 3.56576 4.42750 0.00325 -2.69546 0.00040 ( -0.08975 4.00000)
|
|
0.01602 1.78289 9.48240 0.00315 -2.69540 -0.00024 ( -0.08975 4.00000)
|
|
1.56402 2.67433 1.89353 -0.00407 -2.65050 0.00011 ( -0.08958 4.00000)
|
|
1.52403 2.67433 6.94843 -0.00389 -2.65069 -0.00008 ( -0.08958 4.00000)
|
|
1.52800 6.24009 4.42750 0.00324 -2.69560 0.00036 ( -0.08975 4.00000)
|
|
1.56005 9.80586 9.48240 0.00316 -2.69543 -0.00031 ( -0.08975 4.00000)
|
|
0.02000 5.34865 1.89353 -0.00375 -2.65030 0.00015 ( -0.08958 4.00000)
|
|
12.33220 5.34865 6.94843 -0.00385 -2.65062 -0.00001 ( -0.08958 4.00000)
|
|
12.33618 8.91441 4.42750 0.00337 -2.69547 0.00045 ( -0.08975 4.00000)
|
|
0.01602 7.13154 9.48240 0.00320 -2.69548 -0.00026 ( -0.08975 4.00000)
|
|
1.56402 8.02298 1.89353 -0.00364 -2.65034 0.00021 ( -0.08958 4.00000)
|
|
1.52403 8.02298 6.94843 -0.00377 -2.65060 -0.00003 ( -0.08958 4.00000)
|
|
4.61605 0.89144 4.42750 0.00328 -2.69541 0.00050 ( -0.08975 4.00000)
|
|
4.64810 4.45721 9.48240 0.00321 -2.69542 -0.00019 ( -0.08975 4.00000)
|
|
3.10805 0.00000 1.89353 -0.00377 -2.65043 0.00023 ( -0.08958 4.00000)
|
|
3.06805 0.00000 6.94843 -0.00394 -2.65066 -0.00018 ( -0.08958 4.00000)
|
|
3.07203 3.56576 4.42750 0.00334 -2.69539 0.00028 ( -0.08975 4.00000)
|
|
3.10407 1.78289 9.48240 0.00321 -2.69548 -0.00025 ( -0.08975 4.00000)
|
|
4.65207 2.67433 1.89353 -0.00398 -2.65051 0.00019 ( -0.08958 4.00000)
|
|
4.61208 2.67433 6.94843 -0.00390 -2.65073 -0.00018 ( -0.08958 4.00000)
|
|
4.61605 6.24009 4.42750 0.00317 -2.69544 0.00040 ( -0.08975 4.00000)
|
|
4.64810 9.80586 9.48240 0.00312 -2.69544 -0.00025 ( -0.08975 4.00000)
|
|
3.10805 5.34865 1.89353 -0.00402 -2.65032 0.00030 ( -0.08958 4.00000)
|
|
3.06805 5.34865 6.94843 -0.00393 -2.65058 -0.00011 ( -0.08958 4.00000)
|
|
3.07203 8.91441 4.42750 0.00325 -2.69547 0.00033 ( -0.08975 4.00000)
|
|
3.10407 7.13154 9.48240 0.00313 -2.69543 -0.00030 ( -0.08975 4.00000)
|
|
4.65207 8.02298 1.89353 -0.00385 -2.65038 0.00013 ( -0.08958 4.00000)
|
|
4.61208 8.02298 6.94843 -0.00385 -2.65054 -0.00001 ( -0.08958 4.00000)
|
|
7.70410 0.89144 4.42750 0.00317 -2.69535 0.00041 ( -0.08975 4.00000)
|
|
7.73615 4.45721 9.48240 0.00316 -2.69537 -0.00007 ( -0.08975 4.00000)
|
|
6.19610 0.00000 1.89353 -0.00377 -2.65046 -0.00003 ( -0.08958 4.00000)
|
|
6.15610 0.00000 6.94843 -0.00380 -2.65064 -0.00008 ( -0.08958 4.00000)
|
|
6.16008 3.56576 4.42750 0.00336 -2.69533 0.00044 ( -0.08975 4.00000)
|
|
6.19212 1.78289 9.48240 0.00320 -2.69533 -0.00026 ( -0.08975 4.00000)
|
|
7.74012 2.67433 1.89353 -0.00372 -2.65046 0.00013 ( -0.08958 4.00000)
|
|
7.70013 2.67433 6.94843 -0.00389 -2.65065 -0.00018 ( -0.08958 4.00000)
|
|
7.70410 6.24009 4.42750 0.00342 -2.69537 0.00038 ( -0.08975 4.00000)
|
|
7.73615 9.80586 9.48240 0.00311 -2.69542 -0.00031 ( -0.08975 4.00000)
|
|
6.19610 5.34865 1.89353 -0.00389 -2.65047 0.00031 ( -0.08958 4.00000)
|
|
6.15610 5.34865 6.94843 -0.00389 -2.65062 -0.00005 ( -0.08958 4.00000)
|
|
6.16008 8.91441 4.42750 0.00331 -2.69537 0.00030 ( -0.08975 4.00000)
|
|
6.19212 7.13154 9.48240 0.00320 -2.69551 -0.00034 ( -0.08975 4.00000)
|
|
7.74012 8.02298 1.89353 -0.00405 -2.65055 0.00039 ( -0.08958 4.00000)
|
|
7.70013 8.02298 6.94843 -0.00384 -2.65063 -0.00016 ( -0.08958 4.00000)
|
|
10.79215 0.89144 4.42750 0.00322 -2.69535 0.00026 ( -0.08975 4.00000)
|
|
10.82420 4.45721 9.48240 0.00323 -2.69549 -0.00028 ( -0.08975 4.00000)
|
|
9.28415 0.00000 1.89353 -0.00407 -2.65049 0.00025 ( -0.08958 4.00000)
|
|
9.24415 0.00000 6.94843 -0.00385 -2.65066 -0.00011 ( -0.08958 4.00000)
|
|
9.24813 3.56576 4.42750 0.00318 -2.69548 0.00043 ( -0.08975 4.00000)
|
|
9.28017 1.78289 9.48240 0.00316 -2.69537 -0.00029 ( -0.08975 4.00000)
|
|
10.82817 2.67433 1.89353 -0.00389 -2.65041 0.00015 ( -0.08958 4.00000)
|
|
10.78818 2.67433 6.94843 -0.00395 -2.65070 -0.00023 ( -0.08958 4.00000)
|
|
10.79215 6.24009 4.42750 0.00328 -2.69538 0.00046 ( -0.08975 4.00000)
|
|
10.82420 9.80586 9.48240 0.00307 -2.69540 -0.00020 ( -0.08975 4.00000)
|
|
9.28415 5.34865 1.89353 -0.00370 -2.65025 0.00020 ( -0.08958 4.00000)
|
|
9.24415 5.34865 6.94843 -0.00385 -2.65065 0.00003 ( -0.08958 4.00000)
|
|
9.24813 8.91441 4.42750 0.00333 -2.69542 0.00025 ( -0.08975 4.00000)
|
|
9.28017 7.13154 9.48240 0.00328 -2.69549 -0.00032 ( -0.08975 4.00000)
|
|
10.82817 8.02298 1.89353 -0.00380 -2.65024 0.00024 ( -0.08958 4.00000)
|
|
10.78818 8.02298 6.94843 -0.00392 -2.65059 -0.00011 ( -0.08958 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00134 0.14152 0.00442
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.3604: real time 4.3651
|
|
HAMIL1: cpu time 7.0865: real time 7.0966
|
|
LRDIAG: cpu time 3.9352: real time 3.9387
|
|
LRDIIS: cpu time 16.5343: real time 16.5677
|
|
LRDIAG: cpu time 4.6423: real time 4.6459
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.5588: real time 36.6141
|
|
|
|
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 = -23.41659183
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41659183 eV
|
|
|
|
energy without entropy = -23.41659183
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.9582: real time 3.9651
|
|
HAMIL1: cpu time 6.7678: real time 6.7801
|
|
LRDIAG: cpu time 4.3246: real time 4.3279
|
|
LRDIIS: cpu time 14.2336: real time 14.2563
|
|
LRDIAG: cpu time 4.5595: real time 4.5648
|
|
MIXING: cpu time 0.0494: real time 0.0495
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.8109: real time 36.8650
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70082E+00 rms(broyden)= 0.70042E+00
|
|
rms(prec ) = 0.82269E+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 = -24.14096307
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14096307 eV
|
|
|
|
energy without entropy = -24.14096307
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 5.0668: real time 5.0733
|
|
HAMIL1: cpu time 7.6862: real time 7.6965
|
|
LRDIAG: cpu time 4.3920: real time 4.3978
|
|
LRDIIS: cpu time 14.9308: real time 14.9573
|
|
LRDIAG: cpu time 3.8295: real time 3.8336
|
|
MIXING: cpu time 0.0387: real time 0.0387
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.3425: real time 39.4004
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41485E+00 rms(broyden)= 0.41483E+00
|
|
rms(prec ) = 0.48111E+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 = -0.43529759
|
|
-V(xc)+E(xc) XCENC = 0.25516058
|
|
PAW double counting = 1.95338969 -1.95101475
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.34033394
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.51809602 eV
|
|
|
|
energy without entropy = -23.51809602
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.1386: real time 4.1453
|
|
HAMIL1: cpu time 6.5222: real time 6.5342
|
|
LRDIAG: cpu time 3.6682: real time 3.6729
|
|
LRDIIS: cpu time 14.7638: real time 14.7911
|
|
LRDIAG: cpu time 3.0609: real time 3.0642
|
|
MIXING: cpu time 0.0778: real time 0.0780
|
|
--------------------------------------------
|
|
LOOP: cpu time 35.8814: real time 35.9410
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62742E-01 rms(broyden)= 0.62738E-01
|
|
rms(prec ) = 0.71389E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1965
|
|
1.9968 2.3963
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33703462
|
|
-V(xc)+E(xc) XCENC = 1.44190830
|
|
PAW double counting = 10.67388197 -10.65925021
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.55550509
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43599965 eV
|
|
|
|
energy without entropy = -23.43599965
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5752: real time 4.5831
|
|
HAMIL1: cpu time 7.1881: real time 7.2010
|
|
LRDIAG: cpu time 4.9929: real time 4.9976
|
|
LRDIIS: cpu time 15.2883: real time 15.3159
|
|
LRDIAG: cpu time 3.3784: real time 3.3818
|
|
MIXING: cpu time 0.0366: real time 0.0367
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.3686: real time 38.4290
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.92080E-02 rms(broyden)= 0.92059E-02
|
|
rms(prec ) = 0.10201E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9998
|
|
1.4398 2.4398 2.1198
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41251739
|
|
-V(xc)+E(xc) XCENC = 1.56768860
|
|
PAW double counting = 10.74560877 -10.72885151
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64093134
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46900287 eV
|
|
|
|
energy without entropy = -23.46900287
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0723: real time 4.0789
|
|
HAMIL1: cpu time 6.1336: real time 6.1419
|
|
LRDIAG: cpu time 4.4201: real time 4.4225
|
|
LRDIIS: cpu time 15.5559: real time 15.5824
|
|
LRDIAG: cpu time 3.9832: real time 3.9871
|
|
MIXING: cpu time 0.0497: real time 0.0497
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.4771: real time 37.5286
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37629E-02 rms(broyden)= 0.37620E-02
|
|
rms(prec ) = 0.40901E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8977
|
|
0.9924 2.4536 2.4536 1.6911
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42240073
|
|
-V(xc)+E(xc) XCENC = 1.58173523
|
|
PAW double counting = 10.53950631 -10.52275814
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65056371
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47448104 eV
|
|
|
|
energy without entropy = -23.47448104
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9632: real time 4.9706
|
|
HAMIL1: cpu time 6.5004: real time 6.5135
|
|
LRDIAG: cpu time 4.1677: real time 4.1723
|
|
LRDIIS: cpu time 15.1148: real time 15.1396
|
|
LRDIAG: cpu time 4.1564: real time 4.1599
|
|
MIXING: cpu time 0.0361: real time 0.0363
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.1583: real time 38.2146
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12997E-02 rms(broyden)= 0.12995E-02
|
|
rms(prec ) = 0.14965E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8897
|
|
2.7837 2.4172 1.9827 0.9690 1.2959
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42559706
|
|
-V(xc)+E(xc) XCENC = 1.58642826
|
|
PAW double counting = 10.41729648 -10.40060775
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65426897
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47674905 eV
|
|
|
|
energy without entropy = -23.47674905
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9117: real time 4.9207
|
|
HAMIL1: cpu time 7.3458: real time 7.3595
|
|
LRDIAG: cpu time 3.0722: real time 3.0757
|
|
LRDIIS: cpu time 15.8628: real time 15.8907
|
|
LRDIAG: cpu time 3.3171: real time 3.3193
|
|
MIXING: cpu time 0.0366: real time 0.0367
|
|
--------------------------------------------
|
|
LOOP: cpu time 37.4728: real time 37.5315
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18813E-03 rms(broyden)= 0.18795E-03
|
|
rms(prec ) = 0.21527E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7869
|
|
2.8687 2.4538 1.9305 1.0405 1.0405 1.3871
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42994638
|
|
-V(xc)+E(xc) XCENC = 1.58974625
|
|
PAW double counting = 10.37067499 -10.35401286
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65431202
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47785002 eV
|
|
|
|
energy without entropy = -23.47785002
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 3.4745: real time 3.4802
|
|
HAMIL1: cpu time 6.4971: real time 6.5107
|
|
LRDIAG: cpu time 3.6745: real time 3.6786
|
|
LRDIIS: cpu time 16.1809: real time 16.2129
|
|
LRDIAG: cpu time 3.8439: real time 3.8472
|
|
MIXING: cpu time 0.0588: real time 0.0588
|
|
--------------------------------------------
|
|
LOOP: cpu time 36.7246: real time 36.7873
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94760E-04 rms(broyden)= 0.94741E-04
|
|
rms(prec ) = 0.10288E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8027
|
|
2.8535 2.4016 2.2209 1.8455 1.2735 1.0789 0.9448
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42961268
|
|
-V(xc)+E(xc) XCENC = 1.58973584
|
|
PAW double counting = 10.36686407 -10.35020006
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65471795
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47793078 eV
|
|
|
|
energy without entropy = -23.47793078
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8727: real time 4.8819
|
|
HAMIL1: cpu time 6.7272: real time 6.7388
|
|
LRDIAG: cpu time 3.6473: real time 3.6523
|
|
LRDIIS: cpu time 16.2975: real time 16.3247
|
|
LRDIAG: cpu time 3.4201: real time 3.4235
|
|
MIXING: cpu time 0.0509: real time 0.0510
|
|
--------------------------------------------
|
|
LOOP: cpu time 38.0207: real time 38.0810
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27521E-04 rms(broyden)= 0.27514E-04
|
|
rms(prec ) = 0.32210E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8049
|
|
2.9566 2.5495 2.3563 2.0274 1.2862 1.2862 0.9886 0.9886
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42975833
|
|
-V(xc)+E(xc) XCENC = 1.58979389
|
|
PAW double counting = 10.36977412 -10.35310666
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65464148
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47793846 eV
|
|
|
|
energy without entropy = -23.47793846
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.8605: real time 4.8681
|
|
HAMIL1: cpu time 6.8907: real time 6.9031
|
|
LRDIAG: cpu time 4.0384: real time 4.0431
|
|
LRDIIS: cpu time 17.1425: real time 17.1726
|
|
LRDIAG: cpu time 3.0414: real time 3.0442
|
|
MIXING: cpu time 0.0312: real time 0.0312
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.0325: real time 39.0938
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15699E-04 rms(broyden)= 0.15698E-04
|
|
rms(prec ) = 0.19158E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7161
|
|
2.9402 2.6566 2.4261 1.9768 1.3894 1.2442 1.0641 0.9758 0.7721
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42968349
|
|
-V(xc)+E(xc) XCENC = 1.58978095
|
|
PAW double counting = 10.37023121 -10.35356259
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65471260
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47794652 eV
|
|
|
|
energy without entropy = -23.47794652
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.9011: real time 4.9078
|
|
HAMIL1: cpu time 6.9146: real time 6.9271
|
|
LRDIAG: cpu time 3.8050: real time 3.8103
|
|
LRDIIS: cpu time 18.0908: real time 18.1266
|
|
LRDIAG: cpu time 4.2241: real time 4.2363
|
|
MIXING: cpu time 0.0726: real time 0.0727
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.5792: real time 41.6557
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.43422E-05 rms(broyden)= 0.43412E-05
|
|
rms(prec ) = 0.50191E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7269
|
|
2.9811 2.6723 2.4455 2.0891 1.8496 1.3239 0.9981 0.9981 0.9555 0.9555
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42970631
|
|
-V(xc)+E(xc) XCENC = 1.58978407
|
|
PAW double counting = 10.37045111 -10.35378262
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65469145
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47794520 eV
|
|
|
|
energy without entropy = -23.47794520
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.5886: real time 4.5952
|
|
HAMIL1: cpu time 5.9593: real time 5.9690
|
|
LRDIAG: cpu time 3.9699: real time 3.9739
|
|
LRDIIS: cpu time 19.4140: real time 19.4416
|
|
LRDIAG: cpu time 3.3487: real time 3.3514
|
|
MIXING: cpu time 0.0694: real time 0.0696
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.2798: real time 40.3335
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27397E-05 rms(broyden)= 0.27396E-05
|
|
rms(prec ) = 0.34076E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6995
|
|
3.0426 2.7537 2.4324 2.2732 1.9399 1.2790 1.2790 1.0081 1.0081 0.9459
|
|
0.7330
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42971298
|
|
-V(xc)+E(xc) XCENC = 1.58978677
|
|
PAW double counting = 10.37058108 -10.35391268
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65468771
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47794551 eV
|
|
|
|
energy without entropy = -23.47794551
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 4.0550: real time 4.0611
|
|
HAMIL1: cpu time 6.6261: real time 6.6379
|
|
LRDIAG: cpu time 3.3413: real time 3.3439
|
|
LRDIIS: cpu time 19.1986: real time 19.2313
|
|
LRDIAG: cpu time 2.8068: real time 2.8091
|
|
MIXING: cpu time 0.0971: real time 0.0973
|
|
--------------------------------------------
|
|
LOOP: cpu time 40.0684: real time 40.1276
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.60498E-06 rms(broyden)= 0.60379E-06
|
|
rms(prec ) = 0.67410E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6406
|
|
3.0367 2.7730 2.3883 2.3582 1.9491 1.2921 1.2921 1.0455 1.0455 0.9598
|
|
0.7872 0.7601
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42971419
|
|
-V(xc)+E(xc) XCENC = 1.58978641
|
|
PAW double counting = 10.37058869 -10.35392033
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65468605
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47794546 eV
|
|
|
|
energy without entropy = -23.47794546
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.001 46.554
|
|
dielectric tensor component 3 : 0.000 -0.000 7.306
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0156: real time 0.0155
|
|
FORNL : cpu time 5.7863: real time 5.7888
|
|
STRESS: cpu time 13.3089: real time 13.3333
|
|
FORCOR: cpu time 0.0371: real time 0.0371
|
|
OFIELD: cpu time 0.0094: real time 0.0094
|
|
FORLOC: cpu time 0.0156: real time 0.0156
|
|
FORNL : cpu time 5.8477: real time 5.8523
|
|
STRESS: cpu time 13.6117: real time 13.6385
|
|
FORCOR: cpu time 0.0359: real time 0.0360
|
|
OFIELD: cpu time 0.0038: real time 0.0038
|
|
FORNLD: cpu time 872.2117: real time 873.3062
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.50471 0.78694 -0.00165 ( 1.94601 0.04994 -0.00000)
|
|
0.78685 43.48443 -0.00194 ( 0.04994 1.94707 -0.00001)
|
|
-0.00159 -0.00193-81.64801 ( -0.00000 -0.00001 -3.82678)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52178 0.00944 -0.00002
|
|
0.00944 0.52153 -0.00002
|
|
-0.00002 -0.00002 -0.97925
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53684 0.89144 2.52649 -0.01248 -0.00000 2.63016 ( 0.21286 4.00000)
|
|
1.55121 4.45721 7.58139 0.01243 0.00010 2.63021 ( 0.21286 4.00000)
|
|
12.34463 0.00000 10.10826 0.00031 0.00032 2.90933 ( 0.21280 4.00000)
|
|
0.00757 0.00000 5.05336 -0.00042 -0.00026 2.90929 ( 0.21280 4.00000)
|
|
12.34501 3.56576 2.52649 -0.01232 -0.00002 2.63018 ( 0.21286 4.00000)
|
|
0.00719 1.78289 7.58139 0.01244 -0.00004 2.63023 ( 0.21286 4.00000)
|
|
1.53645 2.67433 10.10826 0.00043 0.00034 2.90936 ( 0.21280 4.00000)
|
|
1.55160 2.67433 5.05336 -0.00042 -0.00028 2.90936 ( 0.21280 4.00000)
|
|
1.53684 6.24009 2.52649 -0.01242 -0.00008 2.63006 ( 0.21286 4.00000)
|
|
1.55121 9.80586 7.58139 0.01233 0.00004 2.63013 ( 0.21286 4.00000)
|
|
12.34463 5.34865 10.10826 0.00046 0.00028 2.90935 ( 0.21280 4.00000)
|
|
0.00757 5.34865 5.05336 -0.00046 -0.00028 2.90926 ( 0.21280 4.00000)
|
|
12.34501 8.91441 2.52649 -0.01243 -0.00005 2.63008 ( 0.21286 4.00000)
|
|
0.00719 7.13154 7.58139 0.01238 -0.00006 2.63021 ( 0.21286 4.00000)
|
|
1.53645 8.02298 10.10826 0.00042 0.00033 2.90938 ( 0.21280 4.00000)
|
|
1.55160 8.02298 5.05336 -0.00032 -0.00029 2.90918 ( 0.21280 4.00000)
|
|
4.62489 0.89144 2.52649 -0.01243 -0.00003 2.63018 ( 0.21286 4.00000)
|
|
4.63926 4.45721 7.58139 0.01241 -0.00006 2.63025 ( 0.21286 4.00000)
|
|
3.08048 0.00000 10.10826 0.00031 0.00035 2.90929 ( 0.21280 4.00000)
|
|
3.09562 0.00000 5.05336 -0.00039 -0.00021 2.90922 ( 0.21280 4.00000)
|
|
3.08086 3.56576 2.52649 -0.01246 0.00011 2.63017 ( 0.21286 4.00000)
|
|
3.09524 1.78289 7.58139 0.01244 -0.00004 2.63021 ( 0.21286 4.00000)
|
|
4.62450 2.67433 10.10826 0.00044 0.00035 2.90933 ( 0.21280 4.00000)
|
|
4.63965 2.67433 5.05336 -0.00043 -0.00019 2.90925 ( 0.21280 4.00000)
|
|
4.62489 6.24009 2.52649 -0.01245 -0.00004 2.63015 ( 0.21286 4.00000)
|
|
4.63926 9.80586 7.58139 0.01241 0.00006 2.63007 ( 0.21286 4.00000)
|
|
3.08048 5.34865 10.10826 0.00041 0.00027 2.90938 ( 0.21280 4.00000)
|
|
3.09562 5.34865 5.05336 -0.00049 -0.00031 2.90939 ( 0.21280 4.00000)
|
|
3.08086 8.91441 2.52649 -0.01245 -0.00012 2.63012 ( 0.21286 4.00000)
|
|
3.09524 7.13154 7.58139 0.01242 0.00004 2.63025 ( 0.21286 4.00000)
|
|
4.62450 8.02298 10.10826 0.00031 0.00027 2.90933 ( 0.21280 4.00000)
|
|
4.63965 8.02298 5.05336 -0.00042 -0.00034 2.90929 ( 0.21280 4.00000)
|
|
7.71294 0.89144 2.52649 -0.01244 -0.00016 2.63021 ( 0.21286 4.00000)
|
|
7.72731 4.45721 7.58139 0.01247 0.00007 2.63024 ( 0.21286 4.00000)
|
|
6.16853 0.00000 10.10826 0.00038 0.00030 2.90925 ( 0.21280 4.00000)
|
|
6.18367 0.00000 5.05336 -0.00031 -0.00024 2.90919 ( 0.21280 4.00000)
|
|
6.16891 3.56576 2.52649 -0.01246 0.00003 2.63016 ( 0.21286 4.00000)
|
|
6.18329 1.78289 7.58139 0.01237 0.00001 2.63010 ( 0.21286 4.00000)
|
|
7.71255 2.67433 10.10826 0.00039 0.00038 2.90934 ( 0.21280 4.00000)
|
|
7.72770 2.67433 5.05336 -0.00044 -0.00019 2.90924 ( 0.21280 4.00000)
|
|
7.71294 6.24009 2.52649 -0.01243 0.00005 2.63003 ( 0.21286 4.00000)
|
|
7.72731 9.80586 7.58139 0.01245 0.00005 2.63014 ( 0.21286 4.00000)
|
|
6.16853 5.34865 10.10826 0.00039 0.00024 2.90932 ( 0.21280 4.00000)
|
|
6.18367 5.34865 5.05336 -0.00041 -0.00038 2.90930 ( 0.21280 4.00000)
|
|
6.16891 8.91441 2.52649 -0.01242 -0.00013 2.63006 ( 0.21286 4.00000)
|
|
6.18329 7.13154 7.58139 0.01239 -0.00000 2.63020 ( 0.21286 4.00000)
|
|
7.71255 8.02298 10.10826 0.00043 0.00028 2.90935 ( 0.21280 4.00000)
|
|
7.72770 8.02298 5.05336 -0.00036 -0.00027 2.90929 ( 0.21280 4.00000)
|
|
10.80099 0.89144 2.52649 -0.01236 -0.00009 2.63022 ( 0.21286 4.00000)
|
|
10.81536 4.45721 7.58139 0.01240 0.00004 2.63018 ( 0.21286 4.00000)
|
|
9.25658 0.00000 10.10826 0.00035 0.00032 2.90934 ( 0.21280 4.00000)
|
|
9.27172 0.00000 5.05336 -0.00042 -0.00026 2.90931 ( 0.21280 4.00000)
|
|
9.25696 3.56576 2.52649 -0.01239 0.00005 2.63024 ( 0.21286 4.00000)
|
|
9.27134 1.78289 7.58139 0.01240 0.00001 2.63010 ( 0.21286 4.00000)
|
|
10.80060 2.67433 10.10826 0.00046 0.00034 2.90934 ( 0.21280 4.00000)
|
|
10.81575 2.67433 5.05336 -0.00040 -0.00026 2.90929 ( 0.21280 4.00000)
|
|
10.80099 6.24009 2.52649 -0.01243 -0.00007 2.63005 ( 0.21286 4.00000)
|
|
10.81536 9.80586 7.58139 0.01252 0.00003 2.63023 ( 0.21286 4.00000)
|
|
9.25658 5.34865 10.10826 0.00049 0.00029 2.90938 ( 0.21280 4.00000)
|
|
9.27172 5.34865 5.05336 -0.00038 -0.00034 2.90934 ( 0.21280 4.00000)
|
|
9.25696 8.91441 2.52649 -0.01246 -0.00001 2.63012 ( 0.21286 4.00000)
|
|
9.27134 7.13154 7.58139 0.01243 0.00001 2.63020 ( 0.21286 4.00000)
|
|
10.80060 8.02298 10.10826 0.00035 0.00026 2.90934 ( 0.21280 4.00000)
|
|
10.81575 8.02298 5.05336 -0.00034 -0.00026 2.90926 ( 0.21280 4.00000)
|
|
1.52800 0.89144 4.42750 -0.00493 0.00032 -2.73324 ( -0.08975 4.00000)
|
|
1.56005 4.45721 9.48240 0.00484 -0.00012 -2.73311 ( -0.08975 4.00000)
|
|
0.02000 0.00000 1.89353 -0.00666 0.00010 -2.80276 ( -0.08958 4.00000)
|
|
12.33220 0.00000 6.94843 0.00645 0.00018 -2.80289 ( -0.08958 4.00000)
|
|
12.33618 3.56576 4.42750 -0.00485 0.00023 -2.73329 ( -0.08975 4.00000)
|
|
0.01602 1.78289 9.48240 0.00494 -0.00033 -2.73326 ( -0.08975 4.00000)
|
|
1.56402 2.67433 1.89353 -0.00661 0.00009 -2.80295 ( -0.08958 4.00000)
|
|
1.52403 2.67433 6.94843 0.00644 0.00012 -2.80277 ( -0.08958 4.00000)
|
|
1.52800 6.24009 4.42750 -0.00489 0.00011 -2.73327 ( -0.08975 4.00000)
|
|
1.56005 9.80586 9.48240 0.00492 -0.00031 -2.73307 ( -0.08975 4.00000)
|
|
0.02000 5.34865 1.89353 -0.00652 0.00013 -2.80283 ( -0.08958 4.00000)
|
|
12.33220 5.34865 6.94843 0.00650 0.00014 -2.80278 ( -0.08958 4.00000)
|
|
12.33618 8.91441 4.42750 -0.00505 0.00020 -2.73313 ( -0.08975 4.00000)
|
|
0.01602 7.13154 9.48240 0.00497 -0.00013 -2.73306 ( -0.08975 4.00000)
|
|
1.56402 8.02298 1.89353 -0.00644 0.00006 -2.80283 ( -0.08958 4.00000)
|
|
1.52403 8.02298 6.94843 0.00668 0.00002 -2.80285 ( -0.08958 4.00000)
|
|
4.61605 0.89144 4.42750 -0.00490 0.00015 -2.73327 ( -0.08975 4.00000)
|
|
4.64810 4.45721 9.48240 0.00484 -0.00028 -2.73315 ( -0.08975 4.00000)
|
|
3.10805 0.00000 1.89353 -0.00653 -0.00002 -2.80287 ( -0.08958 4.00000)
|
|
3.06805 0.00000 6.94843 0.00656 0.00025 -2.80294 ( -0.08958 4.00000)
|
|
3.07203 3.56576 4.42750 -0.00492 0.00026 -2.73321 ( -0.08975 4.00000)
|
|
3.10407 1.78289 9.48240 0.00493 -0.00046 -2.73319 ( -0.08975 4.00000)
|
|
4.65207 2.67433 1.89353 -0.00656 0.00004 -2.80295 ( -0.08958 4.00000)
|
|
4.61208 2.67433 6.94843 0.00638 0.00027 -2.80273 ( -0.08958 4.00000)
|
|
4.61605 6.24009 4.42750 -0.00493 0.00032 -2.73319 ( -0.08975 4.00000)
|
|
4.64810 9.80586 9.48240 0.00497 -0.00026 -2.73319 ( -0.08975 4.00000)
|
|
3.10805 5.34865 1.89353 -0.00656 -0.00008 -2.80276 ( -0.08958 4.00000)
|
|
3.06805 5.34865 6.94843 0.00634 0.00013 -2.80278 ( -0.08958 4.00000)
|
|
3.07203 8.91441 4.42750 -0.00492 0.00019 -2.73327 ( -0.08975 4.00000)
|
|
3.10407 7.13154 9.48240 0.00505 -0.00010 -2.73311 ( -0.08975 4.00000)
|
|
4.65207 8.02298 1.89353 -0.00656 -0.00003 -2.80298 ( -0.08958 4.00000)
|
|
4.61208 8.02298 6.94843 0.00647 0.00002 -2.80288 ( -0.08958 4.00000)
|
|
7.70410 0.89144 4.42750 -0.00503 0.00003 -2.73331 ( -0.08975 4.00000)
|
|
7.73615 4.45721 9.48240 0.00481 -0.00022 -2.73312 ( -0.08975 4.00000)
|
|
6.19610 0.00000 1.89353 -0.00657 0.00016 -2.80293 ( -0.08958 4.00000)
|
|
6.15610 0.00000 6.94843 0.00668 0.00006 -2.80290 ( -0.08958 4.00000)
|
|
6.16008 3.56576 4.42750 -0.00503 0.00031 -2.73299 ( -0.08975 4.00000)
|
|
6.19212 1.78289 9.48240 0.00488 -0.00019 -2.73316 ( -0.08975 4.00000)
|
|
7.74012 2.67433 1.89353 -0.00649 0.00019 -2.80280 ( -0.08958 4.00000)
|
|
7.70013 2.67433 6.94843 0.00669 0.00014 -2.80296 ( -0.08958 4.00000)
|
|
7.70410 6.24009 4.42750 -0.00493 0.00044 -2.73327 ( -0.08975 4.00000)
|
|
7.73615 9.80586 9.48240 0.00502 -0.00015 -2.73311 ( -0.08975 4.00000)
|
|
6.19610 5.34865 1.89353 -0.00665 -0.00005 -2.80271 ( -0.08958 4.00000)
|
|
6.15610 5.34865 6.94843 0.00643 0.00023 -2.80279 ( -0.08958 4.00000)
|
|
6.16008 8.91441 4.42750 -0.00503 0.00021 -2.73329 ( -0.08975 4.00000)
|
|
6.19212 7.13154 9.48240 0.00500 -0.00020 -2.73326 ( -0.08975 4.00000)
|
|
7.74012 8.02298 1.89353 -0.00653 0.00001 -2.80298 ( -0.08958 4.00000)
|
|
7.70013 8.02298 6.94843 0.00651 0.00018 -2.80284 ( -0.08958 4.00000)
|
|
10.79215 0.89144 4.42750 -0.00499 0.00023 -2.73325 ( -0.08975 4.00000)
|
|
10.82420 4.45721 9.48240 0.00485 -0.00007 -2.73323 ( -0.08975 4.00000)
|
|
9.28415 0.00000 1.89353 -0.00669 -0.00006 -2.80274 ( -0.08958 4.00000)
|
|
9.24415 0.00000 6.94843 0.00641 0.00018 -2.80298 ( -0.08958 4.00000)
|
|
9.24813 3.56576 4.42750 -0.00475 0.00025 -2.73314 ( -0.08975 4.00000)
|
|
9.28017 1.78289 9.48240 0.00494 -0.00033 -2.73315 ( -0.08975 4.00000)
|
|
10.82817 2.67433 1.89353 -0.00655 0.00001 -2.80299 ( -0.08958 4.00000)
|
|
10.78818 2.67433 6.94843 0.00664 0.00019 -2.80288 ( -0.08958 4.00000)
|
|
10.79215 6.24009 4.42750 -0.00483 0.00020 -2.73300 ( -0.08975 4.00000)
|
|
10.82420 9.80586 9.48240 0.00502 -0.00020 -2.73309 ( -0.08975 4.00000)
|
|
9.28415 5.34865 1.89353 -0.00639 -0.00005 -2.80286 ( -0.08958 4.00000)
|
|
9.24415 5.34865 6.94843 0.00634 0.00011 -2.80276 ( -0.08958 4.00000)
|
|
9.24813 8.91441 4.42750 -0.00502 0.00026 -2.73309 ( -0.08975 4.00000)
|
|
9.28017 7.13154 9.48240 0.00507 -0.00022 -2.73310 ( -0.08975 4.00000)
|
|
10.82817 8.02298 1.89353 -0.00657 0.00002 -2.80284 ( -0.08958 4.00000)
|
|
10.78818 8.02298 6.94843 0.00650 0.00018 -2.80271 ( -0.08958 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00109 0.00336 0.11021
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.014582 -0.027613 0.000016
|
|
-0.027632 7.005279 -0.000071
|
|
0.000004 -0.000067 7.306158
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.014582 -0.027613 0.000016
|
|
-0.027632 7.005279 -0.000071
|
|
0.000004 -0.000067 7.306158
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00052 0.00064 0.00095 0.00246 0.54837 48.66113
|
|
y -0.00040 -0.00026 0.00089 -0.00007 48.57912 0.54720
|
|
z 43.50471 43.48443 -81.64801 0.78685 -0.00193 -0.00165
|
|
|
|
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 0.00003 0.00658 0.58362
|
|
y -0.00000 -0.00000 0.00001 -0.00000 0.58264 0.00656
|
|
z 0.52178 0.52153 -0.97925 0.00944 -0.00002 -0.00002
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.67336 -0.00012 0.01510
|
|
2 -0.00009 2.67036 0.00002
|
|
3 -0.01247 -0.00003 2.62930
|
|
ion 2
|
|
1 2.67342 -0.00009 -0.01513
|
|
2 -0.00008 2.67037 -0.00004
|
|
3 0.01244 0.00007 2.62935
|
|
ion 3
|
|
1 2.68036 0.00075 0.00102
|
|
2 0.00078 2.67780 -0.00004
|
|
3 0.00032 0.00029 2.90847
|
|
ion 4
|
|
1 2.68029 0.00077 -0.00095
|
|
2 0.00069 2.67784 0.00007
|
|
3 -0.00041 -0.00028 2.90843
|
|
ion 5
|
|
1 2.67342 -0.00008 0.01516
|
|
2 -0.00010 2.67031 0.00004
|
|
3 -0.01231 -0.00004 2.62932
|
|
ion 6
|
|
1 2.67344 -0.00012 -0.01518
|
|
2 -0.00010 2.67028 -0.00006
|
|
3 0.01245 -0.00007 2.62937
|
|
ion 7
|
|
1 2.68037 0.00079 0.00099
|
|
2 0.00074 2.67783 -0.00014
|
|
3 0.00044 0.00032 2.90850
|
|
ion 8
|
|
1 2.68032 0.00075 -0.00096
|
|
2 0.00081 2.67778 -0.00001
|
|
3 -0.00041 -0.00031 2.90849
|
|
ion 9
|
|
1 2.67345 -0.00005 0.01516
|
|
2 -0.00005 2.67034 -0.00001
|
|
3 -0.01241 -0.00011 2.62920
|
|
ion 10
|
|
1 2.67336 -0.00009 -0.01507
|
|
2 -0.00007 2.67034 -0.00007
|
|
3 0.01234 0.00002 2.62927
|
|
ion 11
|
|
1 2.68037 0.00085 0.00093
|
|
2 0.00073 2.67781 -0.00009
|
|
3 0.00047 0.00026 2.90849
|
|
ion 12
|
|
1 2.68034 0.00076 -0.00100
|
|
2 0.00081 2.67788 0.00001
|
|
3 -0.00045 -0.00030 2.90840
|
|
ion 13
|
|
1 2.67332 -0.00010 0.01517
|
|
2 -0.00020 2.67035 -0.00002
|
|
3 -0.01242 -0.00008 2.62922
|
|
ion 14
|
|
1 2.67344 -0.00013 -0.01509
|
|
2 -0.00012 2.67029 -0.00001
|
|
3 0.01239 -0.00008 2.62935
|
|
ion 15
|
|
1 2.68032 0.00073 0.00099
|
|
2 0.00078 2.67775 -0.00010
|
|
3 0.00043 0.00030 2.90852
|
|
ion 16
|
|
1 2.68035 0.00073 -0.00098
|
|
2 0.00080 2.67782 0.00001
|
|
3 -0.00031 -0.00032 2.90831
|
|
ion 17
|
|
1 2.67336 -0.00009 0.01507
|
|
2 -0.00012 2.67029 0.00000
|
|
3 -0.01242 -0.00005 2.62931
|
|
ion 18
|
|
1 2.67339 -0.00018 -0.01516
|
|
2 -0.00011 2.67029 -0.00002
|
|
3 0.01241 -0.00009 2.62939
|
|
ion 19
|
|
1 2.68038 0.00070 0.00100
|
|
2 0.00079 2.67784 -0.00006
|
|
3 0.00032 0.00032 2.90843
|
|
ion 20
|
|
1 2.68029 0.00077 -0.00092
|
|
2 0.00079 2.67787 0.00005
|
|
3 -0.00038 -0.00024 2.90836
|
|
ion 21
|
|
1 2.67332 -0.00006 0.01511
|
|
2 -0.00001 2.67035 0.00009
|
|
3 -0.01245 0.00009 2.62931
|
|
ion 22
|
|
1 2.67335 -0.00012 -0.01513
|
|
2 -0.00012 2.67029 -0.00003
|
|
3 0.01244 -0.00006 2.62935
|
|
ion 23
|
|
1 2.68032 0.00073 0.00101
|
|
2 0.00078 2.67783 -0.00007
|
|
3 0.00045 0.00033 2.90847
|
|
ion 24
|
|
1 2.68033 0.00083 -0.00097
|
|
2 0.00080 2.67782 -0.00006
|
|
3 -0.00042 -0.00021 2.90839
|
|
ion 25
|
|
1 2.67338 -0.00007 0.01509
|
|
2 -0.00004 2.67039 0.00010
|
|
3 -0.01244 -0.00006 2.62929
|
|
ion 26
|
|
1 2.67342 -0.00008 -0.01511
|
|
2 -0.00010 2.67035 -0.00004
|
|
3 0.01242 0.00004 2.62921
|
|
ion 27
|
|
1 2.68034 0.00081 0.00093
|
|
2 0.00071 2.67780 -0.00007
|
|
3 0.00042 0.00024 2.90851
|
|
ion 28
|
|
1 2.68029 0.00082 -0.00098
|
|
2 0.00078 2.67783 -0.00002
|
|
3 -0.00048 -0.00034 2.90853
|
|
ion 29
|
|
1 2.67341 -0.00006 0.01515
|
|
2 -0.00018 2.67027 -0.00008
|
|
3 -0.01245 -0.00015 2.62926
|
|
ion 30
|
|
1 2.67338 -0.00011 -0.01509
|
|
2 -0.00014 2.67034 -0.00003
|
|
3 0.01243 0.00002 2.62939
|
|
ion 31
|
|
1 2.68035 0.00084 0.00102
|
|
2 0.00079 2.67776 -0.00003
|
|
3 0.00032 0.00024 2.90846
|
|
ion 32
|
|
1 2.68030 0.00078 -0.00098
|
|
2 0.00076 2.67780 0.00006
|
|
3 -0.00041 -0.00036 2.90843
|
|
ion 33
|
|
1 2.67341 -0.00013 0.01510
|
|
2 -0.00009 2.67034 0.00001
|
|
3 -0.01243 -0.00019 2.62935
|
|
ion 34
|
|
1 2.67338 -0.00014 -0.01508
|
|
2 -0.00008 2.67034 -0.00000
|
|
3 0.01248 0.00004 2.62938
|
|
ion 35
|
|
1 2.68037 0.00070 0.00095
|
|
2 0.00076 2.67784 0.00001
|
|
3 0.00039 0.00028 2.90839
|
|
ion 36
|
|
1 2.68034 0.00071 -0.00095
|
|
2 0.00075 2.67790 0.00005
|
|
3 -0.00030 -0.00026 2.90833
|
|
ion 37
|
|
1 2.67332 -0.00009 0.01518
|
|
2 0.00001 2.67038 0.00004
|
|
3 -0.01245 0.00000 2.62930
|
|
ion 38
|
|
1 2.67339 -0.00006 -0.01515
|
|
2 -0.00012 2.67028 -0.00007
|
|
3 0.01238 -0.00002 2.62923
|
|
ion 39
|
|
1 2.68031 0.00073 0.00098
|
|
2 0.00077 2.67787 -0.00007
|
|
3 0.00039 0.00035 2.90848
|
|
ion 40
|
|
1 2.68033 0.00074 -0.00096
|
|
2 0.00083 2.67786 -0.00008
|
|
3 -0.00043 -0.00022 2.90838
|
|
ion 41
|
|
1 2.67337 -0.00010 0.01518
|
|
2 -0.00003 2.67045 -0.00001
|
|
3 -0.01243 0.00003 2.62917
|
|
ion 42
|
|
1 2.67340 -0.00006 -0.01509
|
|
2 -0.00009 2.67031 -0.00008
|
|
3 0.01246 0.00002 2.62928
|
|
ion 43
|
|
1 2.68033 0.00079 0.00097
|
|
2 0.00080 2.67782 -0.00014
|
|
3 0.00040 0.00022 2.90846
|
|
ion 44
|
|
1 2.68040 0.00081 -0.00095
|
|
2 0.00067 2.67777 -0.00006
|
|
3 -0.00040 -0.00041 2.90844
|
|
ion 45
|
|
1 2.67336 -0.00008 0.01512
|
|
2 -0.00008 2.67026 -0.00005
|
|
3 -0.01242 -0.00016 2.62920
|
|
ion 46
|
|
1 2.67335 -0.00013 -0.01512
|
|
2 -0.00016 2.67035 0.00005
|
|
3 0.01239 -0.00003 2.62934
|
|
ion 47
|
|
1 2.68041 0.00082 0.00099
|
|
2 0.00072 2.67770 -0.00010
|
|
3 0.00044 0.00025 2.90849
|
|
ion 48
|
|
1 2.68035 0.00082 -0.00099
|
|
2 0.00074 2.67780 0.00006
|
|
3 -0.00035 -0.00030 2.90843
|
|
ion 49
|
|
1 2.67338 -0.00013 0.01507
|
|
2 -0.00002 2.67031 -0.00002
|
|
3 -0.01235 -0.00011 2.62936
|
|
ion 50
|
|
1 2.67342 -0.00015 -0.01511
|
|
2 -0.00013 2.67033 -0.00000
|
|
3 0.01241 0.00002 2.62932
|
|
ion 51
|
|
1 2.68035 0.00072 0.00093
|
|
2 0.00078 2.67782 -0.00004
|
|
3 0.00036 0.00030 2.90847
|
|
ion 52
|
|
1 2.68028 0.00073 -0.00097
|
|
2 0.00077 2.67786 0.00003
|
|
3 -0.00041 -0.00028 2.90845
|
|
ion 53
|
|
1 2.67341 -0.00009 0.01520
|
|
2 -0.00019 2.67035 0.00007
|
|
3 -0.01238 0.00002 2.62938
|
|
ion 54
|
|
1 2.67339 -0.00013 -0.01508
|
|
2 -0.00010 2.67028 -0.00003
|
|
3 0.01241 -0.00002 2.62924
|
|
ion 55
|
|
1 2.68036 0.00080 0.00099
|
|
2 0.00077 2.67786 -0.00007
|
|
3 0.00046 0.00032 2.90848
|
|
ion 56
|
|
1 2.68031 0.00076 -0.00090
|
|
2 0.00077 2.67782 -0.00003
|
|
3 -0.00039 -0.00028 2.90843
|
|
ion 57
|
|
1 2.67345 -0.00003 0.01510
|
|
2 -0.00019 2.67035 0.00003
|
|
3 -0.01243 -0.00010 2.62919
|
|
ion 58
|
|
1 2.67336 -0.00008 -0.01506
|
|
2 -0.00015 2.67035 -0.00000
|
|
3 0.01253 0.00000 2.62937
|
|
ion 59
|
|
1 2.68033 0.00078 0.00099
|
|
2 0.00075 2.67782 -0.00010
|
|
3 0.00050 0.00027 2.90852
|
|
ion 60
|
|
1 2.68031 0.00078 -0.00099
|
|
2 0.00076 2.67781 -0.00002
|
|
3 -0.00037 -0.00036 2.90848
|
|
ion 61
|
|
1 2.67328 -0.00011 0.01506
|
|
2 -0.00004 2.67041 -0.00004
|
|
3 -0.01245 -0.00003 2.62926
|
|
ion 62
|
|
1 2.67340 -0.00012 -0.01512
|
|
2 -0.00010 2.67041 -0.00002
|
|
3 0.01244 -0.00002 2.62934
|
|
ion 63
|
|
1 2.68035 0.00075 0.00098
|
|
2 0.00074 2.67780 -0.00003
|
|
3 0.00036 0.00024 2.90847
|
|
ion 64
|
|
1 2.68034 0.00086 -0.00098
|
|
2 0.00069 2.67779 0.00001
|
|
3 -0.00033 -0.00029 2.90840
|
|
ion 65
|
|
1 -2.69910 0.00341 0.00760
|
|
2 0.00343 -2.69643 0.00037
|
|
3 -0.00492 0.00030 -2.73410
|
|
ion 66
|
|
1 -2.69907 0.00313 -0.00746
|
|
2 0.00324 -2.69653 -0.00023
|
|
3 0.00484 -0.00014 -2.73397
|
|
ion 67
|
|
1 -2.65483 -0.00389 -0.00834
|
|
2 -0.00402 -2.65150 0.00019
|
|
3 -0.00665 0.00007 -2.80362
|
|
ion 68
|
|
1 -2.65461 -0.00382 0.00851
|
|
2 -0.00387 -2.65171 -0.00013
|
|
3 0.00646 0.00015 -2.80375
|
|
ion 69
|
|
1 -2.69899 0.00325 0.00766
|
|
2 0.00324 -2.69657 0.00036
|
|
3 -0.00484 0.00021 -2.73416
|
|
ion 70
|
|
1 -2.69905 0.00319 -0.00752
|
|
2 0.00314 -2.69651 -0.00028
|
|
3 0.00494 -0.00036 -2.73412
|
|
ion 71
|
|
1 -2.65477 -0.00387 -0.00847
|
|
2 -0.00408 -2.65161 0.00008
|
|
3 -0.00661 0.00007 -2.80381
|
|
ion 72
|
|
1 -2.65456 -0.00390 0.00853
|
|
2 -0.00390 -2.65179 -0.00011
|
|
3 0.00645 0.00009 -2.80364
|
|
ion 73
|
|
1 -2.69900 0.00328 0.00753
|
|
2 0.00323 -2.69671 0.00033
|
|
3 -0.00489 0.00009 -2.73414
|
|
ion 74
|
|
1 -2.69909 0.00313 -0.00764
|
|
2 0.00315 -2.69654 -0.00035
|
|
3 0.00493 -0.00034 -2.73393
|
|
ion 75
|
|
1 -2.65486 -0.00392 -0.00849
|
|
2 -0.00376 -2.65141 0.00011
|
|
3 -0.00651 0.00010 -2.80369
|
|
ion 76
|
|
1 -2.65456 -0.00394 0.00844
|
|
2 -0.00386 -2.65173 -0.00004
|
|
3 0.00651 0.00011 -2.80365
|
|
ion 77
|
|
1 -2.69904 0.00331 0.00749
|
|
2 0.00336 -2.69658 0.00041
|
|
3 -0.00504 0.00018 -2.73399
|
|
ion 78
|
|
1 -2.69905 0.00309 -0.00758
|
|
2 0.00319 -2.69659 -0.00030
|
|
3 0.00498 -0.00015 -2.73392
|
|
ion 79
|
|
1 -2.65484 -0.00404 -0.00848
|
|
2 -0.00365 -2.65144 0.00018
|
|
3 -0.00643 0.00004 -2.80369
|
|
ion 80
|
|
1 -2.65452 -0.00399 0.00830
|
|
2 -0.00378 -2.65171 -0.00006
|
|
3 0.00669 -0.00001 -2.80371
|
|
ion 81
|
|
1 -2.69900 0.00330 0.00758
|
|
2 0.00327 -2.69652 0.00047
|
|
3 -0.00489 0.00012 -2.73413
|
|
ion 82
|
|
1 -2.69911 0.00316 -0.00752
|
|
2 0.00320 -2.69653 -0.00023
|
|
3 0.00485 -0.00030 -2.73401
|
|
ion 83
|
|
1 -2.65480 -0.00405 -0.00849
|
|
2 -0.00378 -2.65154 0.00020
|
|
3 -0.00652 -0.00004 -2.80373
|
|
ion 84
|
|
1 -2.65453 -0.00383 0.00843
|
|
2 -0.00395 -2.65177 -0.00022
|
|
3 0.00657 0.00022 -2.80381
|
|
ion 85
|
|
1 -2.69902 0.00333 0.00754
|
|
2 0.00333 -2.69649 0.00025
|
|
3 -0.00491 0.00024 -2.73407
|
|
ion 86
|
|
1 -2.69901 0.00327 -0.00754
|
|
2 0.00320 -2.69659 -0.00028
|
|
3 0.00493 -0.00049 -2.73405
|
|
ion 87
|
|
1 -2.65474 -0.00390 -0.00839
|
|
2 -0.00399 -2.65162 0.00016
|
|
3 -0.00655 0.00002 -2.80381
|
|
ion 88
|
|
1 -2.65453 -0.00379 0.00842
|
|
2 -0.00391 -2.65184 -0.00021
|
|
3 0.00639 0.00024 -2.80360
|
|
ion 89
|
|
1 -2.69908 0.00332 0.00741
|
|
2 0.00316 -2.69654 0.00036
|
|
3 -0.00492 0.00029 -2.73405
|
|
ion 90
|
|
1 -2.69913 0.00311 -0.00761
|
|
2 0.00311 -2.69655 -0.00028
|
|
3 0.00497 -0.00028 -2.73405
|
|
ion 91
|
|
1 -2.65486 -0.00373 -0.00846
|
|
2 -0.00403 -2.65143 0.00027
|
|
3 -0.00655 -0.00011 -2.80362
|
|
ion 92
|
|
1 -2.65451 -0.00391 0.00836
|
|
2 -0.00394 -2.65169 -0.00015
|
|
3 0.00635 0.00011 -2.80364
|
|
ion 93
|
|
1 -2.69894 0.00331 0.00739
|
|
2 0.00324 -2.69658 0.00030
|
|
3 -0.00491 0.00016 -2.73414
|
|
ion 94
|
|
1 -2.69907 0.00313 -0.00768
|
|
2 0.00312 -2.69654 -0.00033
|
|
3 0.00506 -0.00013 -2.73397
|
|
ion 95
|
|
1 -2.65481 -0.00389 -0.00842
|
|
2 -0.00386 -2.65148 0.00010
|
|
3 -0.00656 -0.00005 -2.80384
|
|
ion 96
|
|
1 -2.65452 -0.00392 0.00830
|
|
2 -0.00386 -2.65164 -0.00005
|
|
3 0.00648 -0.00001 -2.80374
|
|
ion 97
|
|
1 -2.69896 0.00328 0.00759
|
|
2 0.00316 -2.69645 0.00037
|
|
3 -0.00502 0.00000 -2.73417
|
|
ion 98
|
|
1 -2.69898 0.00320 -0.00753
|
|
2 0.00315 -2.69647 -0.00011
|
|
3 0.00482 -0.00025 -2.73398
|
|
ion 99
|
|
1 -2.65490 -0.00399 -0.00840
|
|
2 -0.00378 -2.65157 -0.00006
|
|
3 -0.00656 0.00014 -2.80379
|
|
ion 100
|
|
1 -2.65458 -0.00396 0.00845
|
|
2 -0.00381 -2.65174 -0.00012
|
|
3 0.00669 0.00003 -2.80376
|
|
ion 101
|
|
1 -2.69904 0.00311 0.00754
|
|
2 0.00335 -2.69643 0.00040
|
|
3 -0.00502 0.00028 -2.73385
|
|
ion 102
|
|
1 -2.69905 0.00320 -0.00761
|
|
2 0.00319 -2.69644 -0.00030
|
|
3 0.00489 -0.00022 -2.73402
|
|
ion 103
|
|
1 -2.65483 -0.00400 -0.00849
|
|
2 -0.00373 -2.65157 0.00010
|
|
3 -0.00648 0.00017 -2.80366
|
|
ion 104
|
|
1 -2.65459 -0.00389 0.00846
|
|
2 -0.00390 -2.65175 -0.00022
|
|
3 0.00670 0.00011 -2.80382
|
|
ion 105
|
|
1 -2.69910 0.00321 0.00753
|
|
2 0.00341 -2.69648 0.00034
|
|
3 -0.00492 0.00041 -2.73413
|
|
ion 106
|
|
1 -2.69909 0.00321 -0.00753
|
|
2 0.00310 -2.69652 -0.00034
|
|
3 0.00502 -0.00018 -2.73397
|
|
ion 107
|
|
1 -2.65488 -0.00387 -0.00848
|
|
2 -0.00390 -2.65157 0.00028
|
|
3 -0.00665 -0.00008 -2.80357
|
|
ion 108
|
|
1 -2.65456 -0.00389 0.00840
|
|
2 -0.00391 -2.65172 -0.00008
|
|
3 0.00644 0.00020 -2.80365
|
|
ion 109
|
|
1 -2.69900 0.00336 0.00757
|
|
2 0.00329 -2.69648 0.00026
|
|
3 -0.00502 0.00019 -2.73415
|
|
ion 110
|
|
1 -2.69904 0.00318 -0.00748
|
|
2 0.00319 -2.69661 -0.00037
|
|
3 0.00500 -0.00023 -2.73412
|
|
ion 111
|
|
1 -2.65480 -0.00372 -0.00843
|
|
2 -0.00406 -2.65166 0.00036
|
|
3 -0.00652 -0.00002 -2.80384
|
|
ion 112
|
|
1 -2.65447 -0.00393 0.00848
|
|
2 -0.00385 -2.65173 -0.00019
|
|
3 0.00651 0.00015 -2.80370
|
|
ion 113
|
|
1 -2.69906 0.00338 0.00754
|
|
2 0.00321 -2.69645 0.00023
|
|
3 -0.00498 0.00021 -2.73411
|
|
ion 114
|
|
1 -2.69902 0.00310 -0.00753
|
|
2 0.00322 -2.69660 -0.00031
|
|
3 0.00486 -0.00009 -2.73409
|
|
ion 115
|
|
1 -2.65487 -0.00386 -0.00850
|
|
2 -0.00408 -2.65159 0.00022
|
|
3 -0.00668 -0.00009 -2.80360
|
|
ion 116
|
|
1 -2.65456 -0.00388 0.00858
|
|
2 -0.00386 -2.65176 -0.00014
|
|
3 0.00642 0.00016 -2.80384
|
|
ion 117
|
|
1 -2.69896 0.00321 0.00751
|
|
2 0.00317 -2.69658 0.00039
|
|
3 -0.00474 0.00023 -2.73400
|
|
ion 118
|
|
1 -2.69900 0.00311 -0.00758
|
|
2 0.00315 -2.69647 -0.00033
|
|
3 0.00495 -0.00036 -2.73401
|
|
ion 119
|
|
1 -2.65485 -0.00387 -0.00843
|
|
2 -0.00390 -2.65151 0.00011
|
|
3 -0.00654 -0.00001 -2.80385
|
|
ion 120
|
|
1 -2.65457 -0.00386 0.00831
|
|
2 -0.00396 -2.65181 -0.00027
|
|
3 0.00665 0.00017 -2.80374
|
|
ion 121
|
|
1 -2.69905 0.00325 0.00746
|
|
2 0.00327 -2.69648 0.00043
|
|
3 -0.00482 0.00017 -2.73386
|
|
ion 122
|
|
1 -2.69911 0.00319 -0.00754
|
|
2 0.00306 -2.69651 -0.00023
|
|
3 0.00502 -0.00023 -2.73395
|
|
ion 123
|
|
1 -2.65484 -0.00393 -0.00844
|
|
2 -0.00371 -2.65135 0.00017
|
|
3 -0.00638 -0.00008 -2.80372
|
|
ion 124
|
|
1 -2.65451 -0.00383 0.00839
|
|
2 -0.00386 -2.65175 -0.00000
|
|
3 0.00634 0.00008 -2.80362
|
|
ion 125
|
|
1 -2.69895 0.00331 0.00772
|
|
2 0.00332 -2.69653 0.00021
|
|
3 -0.00501 0.00024 -2.73395
|
|
ion 126
|
|
1 -2.69904 0.00325 -0.00751
|
|
2 0.00327 -2.69660 -0.00036
|
|
3 0.00508 -0.00025 -2.73396
|
|
ion 127
|
|
1 -2.65476 -0.00403 -0.00834
|
|
2 -0.00381 -2.65135 0.00021
|
|
3 -0.00656 -0.00000 -2.80370
|
|
ion 128
|
|
1 -2.65446 -0.00390 0.00846
|
|
2 -0.00393 -2.65170 -0.00014
|
|
3 0.00651 0.00016 -2.80357
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 11721.3925: real time 11740.7083
|
|
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): 11760.767
|
|
User time (sec): 11612.393
|
|
System time (sec): 148.374
|
|
Elapsed time (sec): 11780.487
|
|
|
|
Maximum memory used (kb): 11812076.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 24394837
|
|
Major page faults: 0
|
|
Voluntary context switches: 220632
|