11136 lines
452 KiBLFS
Plaintext
11136 lines
452 KiBLFS
Plaintext
vasp.6.4.0 14Feb23 (build May 21 2023 20:53:40) complex
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executed on LinuxIFC date 2024.12.04 20:41:41
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running 28 mpi-ranks, on 1 nodes
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distrk: each k-point on 28 cores, 1 groups
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distr: one band on NCORE= 1 cores, 28 groups
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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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-----------------------------------------------------------------------------
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| W W AA RRRRR N N II N N GGGG !!! |
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| W W A A R R NN N II NN N G G !!! |
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| W W A A R R N N N II N N N G !!! |
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| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
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| WW WW A A R R N NN II N NN G G |
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| W W A A R R N N II N N GGGG !!! |
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| For optimal performance we recommend to set |
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| NCORE = 2 up to number-of-cores-per-socket |
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| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
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| This setting can greatly improve the performance of VASP for DFT. |
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| The default, NCORE=1 might be grossly inefficient on modern |
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| multi-core architectures or massively parallel machines. Do your |
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| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
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| Unfortunately you need to use the default for GW and RPA |
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| calculations (for HF NCORE is supported but not extensively tested |
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| yet). |
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-----------------------------------------------------------------------------
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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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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.123 0.083 0.250- 67 1.89 71 1.89 83 1.89 65 1.90 4 3.08 21 3.09 5 3.09 17 3.09
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49 3.09 29 3.09 13 3.09 3 3.09 8 3.09 7 3.09 19 3.10 20 3.11
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2 0.127 0.417 0.750- 92 1.89 72 1.89 76 1.89 66 1.90 27 3.08 14 3.09 6 3.09 22 3.09
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30 3.09 18 3.09 50 3.09 28 3.09 7 3.09 8 3.09 12 3.10 11 3.11
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3 0.999 1.000 1.000- 122 1.89 70 1.89 74 1.89 67 1.90 58 3.08 15 3.09 63 3.09 7 3.09
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55 3.09 19 3.09 51 3.09 1 3.09 6 3.09 13 3.09 49 3.10 10 3.11
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4 0.001 0.000 0.500- 65 1.89 77 1.89 113 1.89 68 1.90 1 3.08 56 3.09 8 3.09 64 3.09
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16 3.09 52 3.09 20 3.09 58 3.09 13 3.09 6 3.09 10 3.10 49 3.11
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5 0.998 0.333 0.250- 119 1.89 75 1.89 71 1.89 69 1.90 56 3.08 49 3.09 1 3.09 57 3.09
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9 3.09 53 3.09 21 3.09 55 3.09 12 3.09 11 3.09 7 3.10 8 3.11
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6 0.002 0.167 0.750- 72 1.89 68 1.89 120 1.89 70 1.90 7 3.08 2 3.09 10 3.09 50 3.09
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58 3.09 22 3.09 54 3.09 8 3.09 3 3.09 4 3.09 56 3.10 55 3.11
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7 0.124 0.250 1.000- 70 1.89 66 1.89 86 1.89 71 1.90 6 3.08 11 3.09 27 3.09 3 3.09
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19 3.09 23 3.09 55 3.09 21 3.09 2 3.09 1 3.09 5 3.10 22 3.11
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8 0.126 0.250 0.500- 85 1.89 65 1.89 69 1.89 72 1.90 21 3.08 20 3.09 4 3.09 28 3.09
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12 3.09 24 3.09 56 3.09 6 3.09 1 3.09 2 3.09 22 3.10 5 3.11
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9 0.123 0.583 0.250- 75 1.89 79 1.89 91 1.89 73 1.90 12 3.08 21 3.09 29 3.09 5 3.09
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13 3.09 25 3.09 57 3.09 11 3.09 16 3.09 15 3.09 27 3.10 28 3.11
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10 0.127 0.917 0.750- 84 1.89 80 1.89 68 1.89 74 1.90 19 3.08 14 3.09 6 3.09 22 3.09
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30 3.09 26 3.09 58 3.09 20 3.09 15 3.09 16 3.09 4 3.10 3 3.11
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11 0.999 0.500 1.000- 114 1.89 78 1.89 66 1.89 75 1.90 50 3.08 15 3.09 7 3.09 55 3.09
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63 3.09 27 3.09 59 3.09 9 3.09 14 3.09 5 3.09 57 3.10 2 3.11
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12 0.001 0.500 0.500- 73 1.89 69 1.89 121 1.89 76 1.90 9 3.08 56 3.09 64 3.09 8 3.09
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16 3.09 60 3.09 28 3.09 50 3.09 5 3.09 14 3.09 2 3.10 57 3.11
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13 0.998 0.833 0.250- 127 1.89 67 1.89 79 1.89 77 1.90 64 3.08 57 3.09 9 3.09 61 3.09
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49 3.09 1 3.09 29 3.09 63 3.09 4 3.09 3 3.09 15 3.10 16 3.11
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14 0.002 0.667 0.750- 80 1.89 76 1.89 128 1.89 78 1.90 15 3.08 10 3.09 2 3.09 50 3.09
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58 3.09 30 3.09 62 3.09 16 3.09 11 3.09 12 3.09 64 3.10 63 3.11
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15 0.124 0.750 1.000- 78 1.89 74 1.89 94 1.89 79 1.90 14 3.08 3 3.09 19 3.09 11 3.09
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27 3.09 31 3.09 63 3.09 29 3.09 10 3.09 9 3.09 13 3.10 30 3.11
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16 0.126 0.750 0.500- 93 1.89 73 1.89 77 1.89 80 1.90 29 3.08 28 3.09 12 3.09 20 3.09
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4 3.09 32 3.09 64 3.09 14 3.09 9 3.09 10 3.09 30 3.10 13 3.11
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17 0.373 0.083 0.250- 83 1.89 87 1.89 99 1.89 81 1.90 20 3.08 21 3.09 37 3.09 33 3.09
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1 3.09 29 3.09 45 3.09 19 3.09 24 3.09 23 3.09 35 3.10 36 3.11
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18 0.377 0.417 0.750- 108 1.89 88 1.89 92 1.89 82 1.90 43 3.08 30 3.09 38 3.09 22 3.09
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46 3.09 34 3.09 2 3.09 44 3.09 23 3.09 24 3.09 28 3.10 27 3.11
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19 0.249 1.000 1.000- 74 1.89 86 1.89 90 1.89 83 1.90 10 3.08 15 3.09 31 3.09 23 3.09
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7 3.09 3 3.09 35 3.09 17 3.09 22 3.09 29 3.09 1 3.10 26 3.11
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20 0.251 0.000 0.500- 81 1.89 93 1.89 65 1.89 84 1.90 17 3.08 8 3.09 24 3.09 16 3.09
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32 3.09 36 3.09 4 3.09 10 3.09 29 3.09 22 3.09 26 3.10 1 3.11
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21 0.248 0.333 0.250- 71 1.89 91 1.89 87 1.89 85 1.90 8 3.08 1 3.09 17 3.09 9 3.09
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25 3.09 37 3.09 5 3.09 7 3.09 28 3.09 27 3.09 23 3.10 24 3.11
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22 0.252 0.167 0.750- 88 1.89 84 1.89 72 1.89 86 1.90 23 3.08 10 3.09 18 3.09 2 3.09
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26 3.09 6 3.09 38 3.09 24 3.09 19 3.09 20 3.09 8 3.10 7 3.11
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23 0.374 0.250 1.000- 86 1.89 82 1.89 102 1.89 87 1.90 22 3.08 27 3.09 43 3.09 35 3.09
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19 3.09 39 3.09 7 3.09 37 3.09 18 3.09 17 3.09 21 3.10 38 3.11
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24 0.376 0.250 0.500- 101 1.89 81 1.89 85 1.89 88 1.90 37 3.08 36 3.09 20 3.09 28 3.09
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44 3.09 40 3.09 8 3.09 22 3.09 17 3.09 18 3.09 38 3.10 21 3.11
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25 0.373 0.583 0.250- 91 1.89 95 1.89 107 1.89 89 1.90 28 3.08 21 3.09 29 3.09 37 3.09
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45 3.09 41 3.09 9 3.09 27 3.09 32 3.09 31 3.09 43 3.10 44 3.11
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26 0.377 0.917 0.750- 100 1.89 96 1.89 84 1.89 90 1.90 35 3.08 30 3.09 22 3.09 38 3.09
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46 3.09 42 3.09 10 3.09 36 3.09 31 3.09 32 3.09 20 3.10 19 3.11
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27 0.249 0.500 1.000- 66 1.89 94 1.89 82 1.89 91 1.90 2 3.08 7 3.09 15 3.09 23 3.09
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31 3.09 11 3.09 43 3.09 25 3.09 30 3.09 21 3.09 9 3.10 18 3.11
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28 0.251 0.500 0.500- 89 1.89 85 1.89 73 1.89 92 1.90 25 3.08 16 3.09 24 3.09 8 3.09
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32 3.09 44 3.09 12 3.09 2 3.09 21 3.09 30 3.09 18 3.10 9 3.11
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29 0.248 0.833 0.250- 79 1.89 83 1.89 95 1.89 93 1.90 16 3.08 9 3.09 25 3.09 45 3.09
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1 3.09 17 3.09 13 3.09 15 3.09 20 3.09 19 3.09 31 3.10 32 3.11
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30 0.252 0.667 0.750- 96 1.89 92 1.89 80 1.89 94 1.90 31 3.08 10 3.09 18 3.09 26 3.09
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2 3.09 14 3.09 46 3.09 32 3.09 27 3.09 28 3.09 16 3.10 15 3.11
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31 0.374 0.750 1.000- 94 1.89 90 1.89 110 1.89 95 1.90 30 3.08 19 3.09 35 3.09 27 3.09
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43 3.09 15 3.09 47 3.09 45 3.09 26 3.09 25 3.09 29 3.10 46 3.11
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32 0.376 0.750 0.500- 109 1.89 89 1.89 93 1.89 96 1.90 45 3.08 44 3.09 28 3.09 20 3.09
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36 3.09 16 3.09 48 3.09 30 3.09 25 3.09 26 3.09 46 3.10 29 3.11
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33 0.623 0.083 0.250- 99 1.89 103 1.89 115 1.89 97 1.90 36 3.08 37 3.09 53 3.09 49 3.09
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17 3.09 45 3.09 61 3.09 35 3.09 40 3.09 39 3.09 51 3.10 52 3.11
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34 0.627 0.417 0.750- 124 1.89 104 1.89 108 1.89 98 1.90 59 3.08 46 3.09 54 3.09 38 3.09
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62 3.09 50 3.09 18 3.09 60 3.09 39 3.09 40 3.09 44 3.10 43 3.11
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35 0.499 1.000 1.000- 90 1.89 102 1.89 106 1.89 99 1.90 26 3.08 31 3.09 47 3.09 39 3.09
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23 3.09 19 3.09 51 3.09 33 3.09 38 3.09 45 3.09 17 3.10 42 3.11
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36 0.501 0.000 0.500- 97 1.89 109 1.89 81 1.89 100 1.90 33 3.08 24 3.09 40 3.09 32 3.09
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48 3.09 20 3.09 52 3.09 26 3.09 45 3.09 38 3.09 42 3.10 17 3.11
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37 0.498 0.333 0.250- 87 1.89 107 1.89 103 1.89 101 1.90 24 3.08 17 3.09 33 3.09 25 3.09
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41 3.09 21 3.09 53 3.09 23 3.09 44 3.09 43 3.09 39 3.10 40 3.11
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38 0.502 0.167 0.750- 104 1.89 100 1.89 88 1.89 102 1.90 39 3.08 26 3.09 34 3.09 18 3.09
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42 3.09 22 3.09 54 3.09 40 3.09 35 3.09 36 3.09 24 3.10 23 3.11
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39 0.624 0.250 1.000- 102 1.89 98 1.89 118 1.89 103 1.90 38 3.08 43 3.09 59 3.09 51 3.09
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35 3.09 55 3.09 23 3.09 53 3.09 34 3.09 33 3.09 37 3.10 54 3.11
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40 0.626 0.250 0.500- 117 1.89 97 1.89 101 1.89 104 1.90 53 3.08 52 3.09 36 3.09 44 3.09
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60 3.09 56 3.09 24 3.09 38 3.09 33 3.09 34 3.09 54 3.10 37 3.11
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41 0.623 0.583 0.250- 107 1.89 111 1.89 123 1.89 105 1.90 44 3.08 37 3.09 45 3.09 53 3.09
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61 3.09 57 3.09 25 3.09 43 3.09 48 3.09 47 3.09 59 3.10 60 3.11
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42 0.627 0.917 0.750- 116 1.89 112 1.89 100 1.89 106 1.90 51 3.08 46 3.09 38 3.09 54 3.09
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62 3.09 58 3.09 26 3.09 52 3.09 47 3.09 48 3.09 36 3.10 35 3.11
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43 0.499 0.500 1.000- 82 1.89 110 1.89 98 1.89 107 1.90 18 3.08 23 3.09 31 3.09 39 3.09
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47 3.09 27 3.09 59 3.09 41 3.09 46 3.09 37 3.09 25 3.10 34 3.11
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44 0.501 0.500 0.500- 105 1.89 101 1.89 89 1.89 108 1.90 41 3.08 32 3.09 40 3.09 24 3.09
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48 3.09 28 3.09 60 3.09 18 3.09 37 3.09 46 3.09 34 3.10 25 3.11
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45 0.498 0.833 0.250- 95 1.89 99 1.89 111 1.89 109 1.90 32 3.08 25 3.09 41 3.09 29 3.09
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61 3.09 17 3.09 33 3.09 31 3.09 36 3.09 35 3.09 47 3.10 48 3.11
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46 0.502 0.667 0.750- 112 1.89 108 1.89 96 1.89 110 1.90 47 3.08 26 3.09 34 3.09 42 3.09
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18 3.09 30 3.09 62 3.09 48 3.09 43 3.09 44 3.09 32 3.10 31 3.11
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47 0.624 0.750 1.000- 110 1.89 106 1.89 126 1.89 111 1.90 46 3.08 35 3.09 51 3.09 43 3.09
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59 3.09 31 3.09 63 3.09 61 3.09 42 3.09 41 3.09 45 3.10 62 3.11
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48 0.626 0.750 0.500- 125 1.89 105 1.89 109 1.89 112 1.90 61 3.08 60 3.09 44 3.09 36 3.09
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52 3.09 32 3.09 64 3.09 46 3.09 41 3.09 42 3.09 62 3.10 45 3.11
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49 0.873 0.083 0.250- 115 1.89 119 1.89 67 1.89 113 1.90 52 3.08 5 3.09 53 3.09 13 3.09
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1 3.09 33 3.09 61 3.09 51 3.09 56 3.09 55 3.09 3 3.10 4 3.11
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50 0.877 0.417 0.750- 76 1.89 120 1.89 124 1.89 114 1.90 11 3.08 54 3.09 62 3.09 6 3.09
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14 3.09 2 3.09 34 3.09 12 3.09 55 3.09 56 3.09 60 3.10 59 3.11
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51 0.749 1.000 1.000- 106 1.89 118 1.89 122 1.89 115 1.90 42 3.08 47 3.09 63 3.09 55 3.09
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39 3.09 35 3.09 3 3.09 49 3.09 54 3.09 61 3.09 33 3.10 58 3.11
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52 0.751 0.000 0.500- 113 1.89 125 1.89 97 1.89 116 1.90 49 3.08 40 3.09 56 3.09 48 3.09
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64 3.09 4 3.09 36 3.09 42 3.09 61 3.09 54 3.09 58 3.10 33 3.11
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53 0.748 0.333 0.250- 103 1.89 123 1.89 119 1.89 117 1.90 40 3.08 33 3.09 49 3.09 41 3.09
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57 3.09 5 3.09 37 3.09 39 3.09 60 3.09 59 3.09 55 3.10 56 3.11
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54 0.752 0.167 0.750- 120 1.89 116 1.89 104 1.89 118 1.90 55 3.08 42 3.09 50 3.09 34 3.09
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58 3.09 38 3.09 6 3.09 56 3.09 51 3.09 52 3.09 40 3.10 39 3.11
|
|
55 0.874 0.250 1.000- 118 1.89 114 1.89 70 1.89 119 1.90 54 3.08 59 3.09 11 3.09 51 3.09
|
|
3 3.09 39 3.09 7 3.09 5 3.09 50 3.09 49 3.09 53 3.10 6 3.11
|
|
56 0.876 0.250 0.500- 69 1.89 113 1.89 117 1.89 120 1.90 5 3.08 4 3.09 52 3.09 12 3.09
|
|
60 3.09 8 3.09 40 3.09 54 3.09 49 3.09 50 3.09 6 3.10 53 3.11
|
|
57 0.873 0.583 0.250- 123 1.89 127 1.89 75 1.89 121 1.90 60 3.08 13 3.09 5 3.09 53 3.09
|
|
61 3.09 41 3.09 9 3.09 59 3.09 64 3.09 63 3.09 11 3.10 12 3.11
|
|
58 0.877 0.917 0.750- 68 1.89 128 1.89 116 1.89 122 1.90 3 3.08 54 3.09 62 3.09 6 3.09
|
|
14 3.09 10 3.09 42 3.09 4 3.09 63 3.09 64 3.09 52 3.10 51 3.11
|
|
59 0.749 0.500 1.000- 98 1.89 126 1.89 114 1.89 123 1.90 34 3.08 39 3.09 47 3.09 55 3.09
|
|
63 3.09 43 3.09 11 3.09 57 3.09 62 3.09 53 3.09 41 3.10 50 3.11
|
|
60 0.751 0.500 0.500- 121 1.89 117 1.89 105 1.89 124 1.90 57 3.08 48 3.09 56 3.09 40 3.09
|
|
64 3.09 12 3.09 44 3.09 34 3.09 53 3.09 62 3.09 50 3.10 41 3.11
|
|
61 0.748 0.833 0.250- 111 1.89 115 1.89 127 1.89 125 1.90 48 3.08 41 3.09 57 3.09 13 3.09
|
|
45 3.09 49 3.09 33 3.09 47 3.09 52 3.09 51 3.09 63 3.10 64 3.11
|
|
62 0.752 0.667 0.750- 128 1.89 124 1.89 112 1.89 126 1.90 63 3.08 42 3.09 50 3.09 58 3.09
|
|
34 3.09 46 3.09 14 3.09 64 3.09 59 3.09 60 3.09 48 3.10 47 3.11
|
|
63 0.874 0.750 1.000- 126 1.89 122 1.89 78 1.89 127 1.90 62 3.08 51 3.09 3 3.09 59 3.09
|
|
11 3.09 47 3.09 15 3.09 13 3.09 58 3.09 57 3.09 61 3.10 14 3.11
|
|
64 0.876 0.750 0.500- 77 1.89 121 1.89 125 1.89 128 1.90 13 3.08 12 3.09 60 3.09 4 3.09
|
|
52 3.09 16 3.09 48 3.09 62 3.09 57 3.09 58 3.09 14 3.10 61 3.11
|
|
65 0.126 0.083 0.438- 4 1.89 8 1.89 20 1.89 1 1.90
|
|
66 0.124 0.417 0.938- 27 1.89 7 1.89 11 1.89 2 1.90
|
|
67 0.998 1.000 0.187- 1 1.89 13 1.89 49 1.89 3 1.90
|
|
68 0.002 0.000 0.687- 58 1.89 6 1.89 10 1.89 4 1.90
|
|
69 0.001 0.333 0.438- 56 1.89 12 1.89 8 1.89 5 1.90
|
|
70 0.999 0.167 0.938- 7 1.89 3 1.89 55 1.89 6 1.90
|
|
71 0.123 0.250 0.187- 21 1.89 1 1.89 5 1.89 7 1.90
|
|
72 0.127 0.250 0.687- 6 1.89 2 1.89 22 1.89 8 1.90
|
|
73 0.126 0.583 0.438- 12 1.89 16 1.89 28 1.89 9 1.90
|
|
74 0.124 0.917 0.938- 19 1.89 15 1.89 3 1.89 10 1.90
|
|
75 0.998 0.500 0.187- 9 1.89 5 1.89 57 1.89 11 1.90
|
|
76 0.002 0.500 0.687- 50 1.89 14 1.89 2 1.89 12 1.90
|
|
77 0.001 0.833 0.438- 64 1.89 4 1.89 16 1.89 13 1.90
|
|
78 0.999 0.667 0.938- 15 1.89 11 1.89 63 1.89 14 1.90
|
|
79 0.123 0.750 0.187- 29 1.89 9 1.89 13 1.89 15 1.90
|
|
80 0.127 0.750 0.687- 14 1.89 10 1.89 30 1.89 16 1.90
|
|
81 0.376 0.083 0.438- 20 1.89 24 1.89 36 1.89 17 1.90
|
|
82 0.374 0.417 0.938- 43 1.89 23 1.89 27 1.89 18 1.90
|
|
83 0.248 1.000 0.187- 17 1.89 29 1.89 1 1.89 19 1.90
|
|
84 0.252 0.000 0.687- 10 1.89 22 1.89 26 1.89 20 1.90
|
|
85 0.251 0.333 0.438- 8 1.89 28 1.89 24 1.89 21 1.90
|
|
86 0.249 0.167 0.938- 23 1.89 19 1.89 7 1.89 22 1.90
|
|
87 0.373 0.250 0.187- 37 1.89 17 1.89 21 1.89 23 1.90
|
|
88 0.377 0.250 0.687- 22 1.89 18 1.89 38 1.89 24 1.90
|
|
89 0.376 0.583 0.438- 28 1.89 32 1.89 44 1.89 25 1.90
|
|
90 0.374 0.917 0.938- 35 1.89 31 1.89 19 1.89 26 1.90
|
|
91 0.248 0.500 0.187- 25 1.89 21 1.89 9 1.89 27 1.90
|
|
92 0.252 0.500 0.687- 2 1.89 30 1.89 18 1.89 28 1.90
|
|
93 0.251 0.833 0.438- 16 1.89 20 1.89 32 1.89 29 1.90
|
|
94 0.249 0.667 0.938- 31 1.89 27 1.89 15 1.89 30 1.90
|
|
95 0.373 0.750 0.187- 45 1.89 25 1.89 29 1.89 31 1.90
|
|
96 0.377 0.750 0.687- 30 1.89 26 1.89 46 1.89 32 1.90
|
|
97 0.626 0.083 0.438- 36 1.89 40 1.89 52 1.89 33 1.90
|
|
98 0.624 0.417 0.938- 59 1.89 39 1.89 43 1.89 34 1.90
|
|
99 0.498 1.000 0.187- 33 1.89 45 1.89 17 1.89 35 1.90
|
|
100 0.502 0.000 0.687- 26 1.89 38 1.89 42 1.89 36 1.90
|
|
101 0.501 0.333 0.438- 24 1.89 44 1.89 40 1.89 37 1.90
|
|
102 0.499 0.167 0.938- 39 1.89 35 1.89 23 1.89 38 1.90
|
|
103 0.623 0.250 0.187- 53 1.89 33 1.89 37 1.89 39 1.90
|
|
104 0.627 0.250 0.687- 38 1.89 34 1.89 54 1.89 40 1.90
|
|
105 0.626 0.583 0.438- 44 1.89 48 1.89 60 1.89 41 1.90
|
|
106 0.624 0.917 0.938- 51 1.89 47 1.89 35 1.89 42 1.90
|
|
107 0.498 0.500 0.187- 41 1.89 37 1.89 25 1.89 43 1.90
|
|
108 0.502 0.500 0.687- 18 1.89 46 1.89 34 1.89 44 1.90
|
|
109 0.501 0.833 0.438- 32 1.89 36 1.89 48 1.89 45 1.90
|
|
110 0.499 0.667 0.938- 47 1.89 43 1.89 31 1.89 46 1.90
|
|
111 0.623 0.750 0.187- 61 1.89 41 1.89 45 1.89 47 1.90
|
|
112 0.627 0.750 0.687- 46 1.89 42 1.89 62 1.89 48 1.90
|
|
113 0.876 0.083 0.438- 52 1.89 56 1.89 4 1.89 49 1.90
|
|
114 0.874 0.417 0.938- 11 1.89 55 1.89 59 1.89 50 1.90
|
|
115 0.748 1.000 0.187- 49 1.89 61 1.89 33 1.89 51 1.90
|
|
116 0.752 0.000 0.687- 42 1.89 54 1.89 58 1.89 52 1.90
|
|
117 0.751 0.333 0.438- 40 1.89 60 1.89 56 1.89 53 1.90
|
|
118 0.749 0.167 0.938- 55 1.89 51 1.89 39 1.89 54 1.90
|
|
119 0.873 0.250 0.187- 5 1.89 49 1.89 53 1.89 55 1.90
|
|
120 0.877 0.250 0.687- 54 1.89 50 1.89 6 1.89 56 1.90
|
|
121 0.876 0.583 0.438- 60 1.89 64 1.89 12 1.89 57 1.90
|
|
122 0.874 0.917 0.938- 3 1.89 63 1.89 51 1.89 58 1.90
|
|
123 0.748 0.500 0.187- 57 1.89 53 1.89 41 1.89 59 1.90
|
|
124 0.752 0.500 0.687- 34 1.89 62 1.89 50 1.89 60 1.90
|
|
125 0.751 0.833 0.438- 48 1.89 52 1.89 64 1.89 61 1.90
|
|
126 0.749 0.667 0.938- 63 1.89 59 1.89 47 1.89 62 1.90
|
|
127 0.873 0.750 0.187- 13 1.89 57 1.89 61 1.89 63 1.90
|
|
128 0.877 0.750 0.687- 62 1.89 58 1.89 14 1.89 64 1.90
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.123381000 0.083333500 0.249905000
|
|
0.126619000 0.416667000 0.749905000
|
|
0.999255062 0.999999870 0.999847910
|
|
0.000744938 0.000000130 0.499848000
|
|
0.998380850 0.333333000 0.249905000
|
|
0.001619150 0.166667000 0.749905000
|
|
0.124255000 0.250000000 0.999847910
|
|
0.125745000 0.250000000 0.499848000
|
|
0.123381000 0.583333000 0.249905000
|
|
0.126619000 0.916667000 0.749905000
|
|
0.999255062 0.500000000 0.999847910
|
|
0.000744938 0.500000000 0.499848000
|
|
0.998380850 0.833333000 0.249905000
|
|
0.001619150 0.666667000 0.749905000
|
|
0.124255000 0.750000000 0.999847910
|
|
0.125745000 0.750000000 0.499848000
|
|
0.373381000 0.083333500 0.249905000
|
|
0.376619000 0.416667000 0.749905000
|
|
0.249255000 0.999999870 0.999847910
|
|
0.250745000 0.000000130 0.499848000
|
|
0.248381000 0.333333000 0.249905000
|
|
0.251619000 0.166667000 0.749905000
|
|
0.374255000 0.250000000 0.999847910
|
|
0.375745000 0.250000000 0.499848000
|
|
0.373381000 0.583333000 0.249905000
|
|
0.376619000 0.916667000 0.749905000
|
|
0.249255000 0.500000000 0.999847910
|
|
0.250745000 0.500000000 0.499848000
|
|
0.248381000 0.833333000 0.249905000
|
|
0.251619000 0.666667000 0.749905000
|
|
0.374255000 0.750000000 0.999847910
|
|
0.375745000 0.750000000 0.499848000
|
|
0.623381000 0.083333500 0.249905000
|
|
0.626619000 0.416667000 0.749905000
|
|
0.499255000 0.999999870 0.999847910
|
|
0.500745000 0.000000130 0.499848000
|
|
0.498381000 0.333333000 0.249905000
|
|
0.501619000 0.166667000 0.749905000
|
|
0.624255000 0.250000000 0.999847910
|
|
0.625745000 0.250000000 0.499848000
|
|
0.623381000 0.583333000 0.249905000
|
|
0.626619000 0.916667000 0.749905000
|
|
0.499255000 0.500000000 0.999847910
|
|
0.500745000 0.500000000 0.499848000
|
|
0.498381000 0.833333000 0.249905000
|
|
0.501619000 0.666667000 0.749905000
|
|
0.624255000 0.750000000 0.999847910
|
|
0.625745000 0.750000000 0.499848000
|
|
0.873381000 0.083333500 0.249905000
|
|
0.876619000 0.416667000 0.749905000
|
|
0.749255000 0.999999870 0.999847910
|
|
0.750745000 0.000000130 0.499848000
|
|
0.748381000 0.333333000 0.249905000
|
|
0.751619000 0.166667000 0.749905000
|
|
0.874255000 0.250000000 0.999847910
|
|
0.875745000 0.250000000 0.499848000
|
|
0.873381000 0.583333000 0.249905000
|
|
0.876619000 0.916667000 0.749905000
|
|
0.749255000 0.500000000 0.999847910
|
|
0.750745000 0.500000000 0.499848000
|
|
0.748381000 0.833333000 0.249905000
|
|
0.751619000 0.666667000 0.749905000
|
|
0.874255000 0.750000000 0.999847910
|
|
0.875745000 0.750000000 0.499848000
|
|
0.125515000 0.083333500 0.437941000
|
|
0.124485000 0.416667000 0.937941000
|
|
0.998391260 0.999999994 0.187296000
|
|
0.001608740 0.000000006 0.687296000
|
|
0.000514839 0.333333000 0.437941000
|
|
0.999485161 0.166667000 0.937941000
|
|
0.123391000 0.250000000 0.187296000
|
|
0.126609000 0.250000000 0.687296000
|
|
0.125515000 0.583333000 0.437941000
|
|
0.124485000 0.916667000 0.937941000
|
|
0.998391260 0.500000000 0.187296000
|
|
0.001608740 0.500000000 0.687296000
|
|
0.000514839 0.833333000 0.437941000
|
|
0.999485161 0.666667000 0.937941000
|
|
0.123391000 0.750000000 0.187296000
|
|
0.126609000 0.750000000 0.687296000
|
|
0.375515000 0.083333500 0.437941000
|
|
0.374485000 0.416667000 0.937941000
|
|
0.248391000 0.999999994 0.187296000
|
|
0.251609000 0.000000006 0.687296000
|
|
0.250515000 0.333333000 0.437941000
|
|
0.249485000 0.166667000 0.937941000
|
|
0.373391000 0.250000000 0.187296000
|
|
0.376609000 0.250000000 0.687296000
|
|
0.375515000 0.583333000 0.437941000
|
|
0.374485000 0.916667000 0.937941000
|
|
0.248391000 0.500000000 0.187296000
|
|
0.251609000 0.500000000 0.687296000
|
|
0.250515000 0.833333000 0.437941000
|
|
0.249485000 0.666667000 0.937941000
|
|
0.373391000 0.750000000 0.187296000
|
|
0.376609000 0.750000000 0.687296000
|
|
0.625515000 0.083333500 0.437941000
|
|
0.624485000 0.416667000 0.937941000
|
|
0.498391000 0.999999994 0.187296000
|
|
0.501609000 0.000000006 0.687296000
|
|
0.500515000 0.333333000 0.437941000
|
|
0.499485000 0.166667000 0.937941000
|
|
0.623391000 0.250000000 0.187296000
|
|
0.626609000 0.250000000 0.687296000
|
|
0.625515000 0.583333000 0.437941000
|
|
0.624485000 0.916667000 0.937941000
|
|
0.498391000 0.500000000 0.187296000
|
|
0.501609000 0.500000000 0.687296000
|
|
0.500515000 0.833333000 0.437941000
|
|
0.499485000 0.666667000 0.937941000
|
|
0.623391000 0.750000000 0.187296000
|
|
0.626609000 0.750000000 0.687296000
|
|
0.875515000 0.083333500 0.437941000
|
|
0.874485000 0.416667000 0.937941000
|
|
0.748391000 0.999999994 0.187296000
|
|
0.751609000 0.000000006 0.687296000
|
|
0.750515000 0.333333000 0.437941000
|
|
0.749485000 0.166667000 0.937941000
|
|
0.873391000 0.250000000 0.187296000
|
|
0.876609000 0.250000000 0.687296000
|
|
0.875515000 0.583333000 0.437941000
|
|
0.874485000 0.916667000 0.937941000
|
|
0.748391000 0.500000000 0.187296000
|
|
0.751609000 0.500000000 0.687296000
|
|
0.750515000 0.833333000 0.437941000
|
|
0.749485000 0.666667000 0.937941000
|
|
0.873391000 0.750000000 0.187296000
|
|
0.876609000 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= 336
|
|
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 = 0.74E-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 80
|
|
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)
|
|
0.12338100 0.08333350 0.24990500
|
|
0.12661900 0.41666700 0.74990500
|
|
0.99925506 0.99999987 0.99984791
|
|
0.00074494 0.00000013 0.49984800
|
|
0.99838085 0.33333300 0.24990500
|
|
0.00161915 0.16666700 0.74990500
|
|
0.12425500 0.25000000 0.99984791
|
|
0.12574500 0.25000000 0.49984800
|
|
0.12338100 0.58333300 0.24990500
|
|
0.12661900 0.91666700 0.74990500
|
|
0.99925506 0.50000000 0.99984791
|
|
0.00074494 0.50000000 0.49984800
|
|
0.99838085 0.83333300 0.24990500
|
|
0.00161915 0.66666700 0.74990500
|
|
0.12425500 0.75000000 0.99984791
|
|
0.12574500 0.75000000 0.49984800
|
|
0.37338100 0.08333350 0.24990500
|
|
0.37661900 0.41666700 0.74990500
|
|
0.24925500 0.99999987 0.99984791
|
|
0.25074500 0.00000013 0.49984800
|
|
0.24838100 0.33333300 0.24990500
|
|
0.25161900 0.16666700 0.74990500
|
|
0.37425500 0.25000000 0.99984791
|
|
0.37574500 0.25000000 0.49984800
|
|
0.37338100 0.58333300 0.24990500
|
|
0.37661900 0.91666700 0.74990500
|
|
0.24925500 0.50000000 0.99984791
|
|
0.25074500 0.50000000 0.49984800
|
|
0.24838100 0.83333300 0.24990500
|
|
0.25161900 0.66666700 0.74990500
|
|
0.37425500 0.75000000 0.99984791
|
|
0.37574500 0.75000000 0.49984800
|
|
0.62338100 0.08333350 0.24990500
|
|
0.62661900 0.41666700 0.74990500
|
|
0.49925500 0.99999987 0.99984791
|
|
0.50074500 0.00000013 0.49984800
|
|
0.49838100 0.33333300 0.24990500
|
|
0.50161900 0.16666700 0.74990500
|
|
0.62425500 0.25000000 0.99984791
|
|
0.62574500 0.25000000 0.49984800
|
|
0.62338100 0.58333300 0.24990500
|
|
0.62661900 0.91666700 0.74990500
|
|
0.49925500 0.50000000 0.99984791
|
|
0.50074500 0.50000000 0.49984800
|
|
0.49838100 0.83333300 0.24990500
|
|
0.50161900 0.66666700 0.74990500
|
|
0.62425500 0.75000000 0.99984791
|
|
0.62574500 0.75000000 0.49984800
|
|
0.87338100 0.08333350 0.24990500
|
|
0.87661900 0.41666700 0.74990500
|
|
0.74925500 0.99999987 0.99984791
|
|
0.75074500 0.00000013 0.49984800
|
|
0.74838100 0.33333300 0.24990500
|
|
0.75161900 0.16666700 0.74990500
|
|
0.87425500 0.25000000 0.99984791
|
|
0.87574500 0.25000000 0.49984800
|
|
0.87338100 0.58333300 0.24990500
|
|
0.87661900 0.91666700 0.74990500
|
|
0.74925500 0.50000000 0.99984791
|
|
0.75074500 0.50000000 0.49984800
|
|
0.74838100 0.83333300 0.24990500
|
|
0.75161900 0.66666700 0.74990500
|
|
0.87425500 0.75000000 0.99984791
|
|
0.87574500 0.75000000 0.49984800
|
|
0.12551500 0.08333350 0.43794100
|
|
0.12448500 0.41666700 0.93794100
|
|
0.99839126 0.99999999 0.18729600
|
|
0.00160874 0.00000001 0.68729600
|
|
0.00051484 0.33333300 0.43794100
|
|
0.99948516 0.16666700 0.93794100
|
|
0.12339100 0.25000000 0.18729600
|
|
0.12660900 0.25000000 0.68729600
|
|
0.12551500 0.58333300 0.43794100
|
|
0.12448500 0.91666700 0.93794100
|
|
0.99839126 0.50000000 0.18729600
|
|
0.00160874 0.50000000 0.68729600
|
|
0.00051484 0.83333300 0.43794100
|
|
0.99948516 0.66666700 0.93794100
|
|
0.12339100 0.75000000 0.18729600
|
|
0.12660900 0.75000000 0.68729600
|
|
0.37551500 0.08333350 0.43794100
|
|
0.37448500 0.41666700 0.93794100
|
|
0.24839100 0.99999999 0.18729600
|
|
0.25160900 0.00000001 0.68729600
|
|
0.25051500 0.33333300 0.43794100
|
|
0.24948500 0.16666700 0.93794100
|
|
0.37339100 0.25000000 0.18729600
|
|
0.37660900 0.25000000 0.68729600
|
|
0.37551500 0.58333300 0.43794100
|
|
0.37448500 0.91666700 0.93794100
|
|
0.24839100 0.50000000 0.18729600
|
|
0.25160900 0.50000000 0.68729600
|
|
0.25051500 0.83333300 0.43794100
|
|
0.24948500 0.66666700 0.93794100
|
|
0.37339100 0.75000000 0.18729600
|
|
0.37660900 0.75000000 0.68729600
|
|
0.62551500 0.08333350 0.43794100
|
|
0.62448500 0.41666700 0.93794100
|
|
0.49839100 0.99999999 0.18729600
|
|
0.50160900 0.00000001 0.68729600
|
|
0.50051500 0.33333300 0.43794100
|
|
0.49948500 0.16666700 0.93794100
|
|
0.62339100 0.25000000 0.18729600
|
|
0.62660900 0.25000000 0.68729600
|
|
0.62551500 0.58333300 0.43794100
|
|
0.62448500 0.91666700 0.93794100
|
|
0.49839100 0.50000000 0.18729600
|
|
0.50160900 0.50000000 0.68729600
|
|
0.50051500 0.83333300 0.43794100
|
|
0.49948500 0.66666700 0.93794100
|
|
0.62339100 0.75000000 0.18729600
|
|
0.62660900 0.75000000 0.68729600
|
|
0.87551500 0.08333350 0.43794100
|
|
0.87448500 0.41666700 0.93794100
|
|
0.74839100 0.99999999 0.18729600
|
|
0.75160900 0.00000001 0.68729600
|
|
0.75051500 0.33333300 0.43794100
|
|
0.74948500 0.16666700 0.93794100
|
|
0.87339100 0.25000000 0.18729600
|
|
0.87660900 0.25000000 0.68729600
|
|
0.87551500 0.58333300 0.43794100
|
|
0.87448500 0.91666700 0.93794100
|
|
0.74839100 0.50000000 0.18729600
|
|
0.75160900 0.50000000 0.68729600
|
|
0.75051500 0.83333300 0.43794100
|
|
0.74948500 0.66666700 0.93794100
|
|
0.87339100 0.75000000 0.18729600
|
|
0.87660900 0.75000000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.52402679 0.89144345 2.52648957
|
|
1.56402321 4.45721190 7.58138957
|
|
12.34299838 10.69729861 10.10826240
|
|
0.00920162 0.00000139 5.05336331
|
|
12.33219994 3.56576310 2.52648957
|
|
0.02000006 1.78288690 7.58138957
|
|
1.53482261 2.67432500 10.10826240
|
|
1.55322739 2.67432500 5.05336331
|
|
1.52402679 6.24008810 2.52648957
|
|
1.56402321 9.80586190 7.58138957
|
|
12.34299838 5.34865000 10.10826240
|
|
0.00920162 5.34865000 5.05336331
|
|
12.33219994 8.91441310 2.52648957
|
|
0.02000006 7.13153690 7.58138957
|
|
1.53482261 8.02297500 10.10826240
|
|
1.55322739 8.02297500 5.05336331
|
|
4.61207679 0.89144345 2.52648957
|
|
4.65207321 4.45721190 7.58138957
|
|
3.07884761 10.69729861 10.10826240
|
|
3.09725239 0.00000139 5.05336331
|
|
3.06805179 3.56576310 2.52648957
|
|
3.10804821 1.78288690 7.58138957
|
|
4.62287261 2.67432500 10.10826240
|
|
4.64127739 2.67432500 5.05336331
|
|
4.61207679 6.24008810 2.52648957
|
|
4.65207321 9.80586190 7.58138957
|
|
3.07884761 5.34865000 10.10826240
|
|
3.09725239 5.34865000 5.05336331
|
|
3.06805179 8.91441310 2.52648957
|
|
3.10804821 7.13153690 7.58138957
|
|
4.62287261 8.02297500 10.10826240
|
|
4.64127739 8.02297500 5.05336331
|
|
7.70012679 0.89144345 2.52648957
|
|
7.74012321 4.45721190 7.58138957
|
|
6.16689761 10.69729861 10.10826240
|
|
6.18530239 0.00000139 5.05336331
|
|
6.15610179 3.56576310 2.52648957
|
|
6.19609821 1.78288690 7.58138957
|
|
7.71092261 2.67432500 10.10826240
|
|
7.72932739 2.67432500 5.05336331
|
|
7.70012679 6.24008810 2.52648957
|
|
7.74012321 9.80586190 7.58138957
|
|
6.16689761 5.34865000 10.10826240
|
|
6.18530239 5.34865000 5.05336331
|
|
6.15610179 8.91441310 2.52648957
|
|
6.19609821 7.13153690 7.58138957
|
|
7.71092261 8.02297500 10.10826240
|
|
7.72932739 8.02297500 5.05336331
|
|
10.78817679 0.89144345 2.52648957
|
|
10.82817321 4.45721190 7.58138957
|
|
9.25494761 10.69729861 10.10826240
|
|
9.27335239 0.00000139 5.05336331
|
|
9.24415179 3.56576310 2.52648957
|
|
9.28414821 1.78288690 7.58138957
|
|
10.79897261 2.67432500 10.10826240
|
|
10.81737739 2.67432500 5.05336331
|
|
10.78817679 6.24008810 2.52648957
|
|
10.82817321 9.80586190 7.58138957
|
|
9.25494761 5.34865000 10.10826240
|
|
9.27335239 5.34865000 5.05336331
|
|
9.24415179 8.91441310 2.52648957
|
|
9.28414821 7.13153690 7.58138957
|
|
10.79897261 8.02297500 10.10826240
|
|
10.81737739 8.02297500 5.05336331
|
|
1.55038638 0.89144345 4.42749592
|
|
1.53766362 4.45721190 9.48239592
|
|
12.33232852 10.69729993 1.89352510
|
|
0.01987148 0.00000007 6.94842510
|
|
0.00635939 3.56576310 4.42749592
|
|
12.34584061 1.78288690 9.48239592
|
|
1.52415031 2.67432500 1.89352510
|
|
1.56389969 2.67432500 6.94842510
|
|
1.55038638 6.24008810 4.42749592
|
|
1.53766362 9.80586190 9.48239592
|
|
12.33232852 5.34865000 1.89352510
|
|
0.01987148 5.34865000 6.94842510
|
|
0.00635939 8.91441310 4.42749592
|
|
12.34584061 7.13153690 9.48239592
|
|
1.52415031 8.02297500 1.89352510
|
|
1.56389969 8.02297500 6.94842510
|
|
4.63843638 0.89144345 4.42749592
|
|
4.62571362 4.45721190 9.48239592
|
|
3.06817531 10.69729993 1.89352510
|
|
3.10792469 0.00000007 6.94842510
|
|
3.09441138 3.56576310 4.42749592
|
|
3.08168862 1.78288690 9.48239592
|
|
4.61220031 2.67432500 1.89352510
|
|
4.65194969 2.67432500 6.94842510
|
|
4.63843638 6.24008810 4.42749592
|
|
4.62571362 9.80586190 9.48239592
|
|
3.06817531 5.34865000 1.89352510
|
|
3.10792469 5.34865000 6.94842510
|
|
3.09441138 8.91441310 4.42749592
|
|
3.08168862 7.13153690 9.48239592
|
|
4.61220031 8.02297500 1.89352510
|
|
4.65194969 8.02297500 6.94842510
|
|
7.72648638 0.89144345 4.42749592
|
|
7.71376362 4.45721190 9.48239592
|
|
6.15622531 10.69729993 1.89352510
|
|
6.19597469 0.00000007 6.94842510
|
|
6.18246138 3.56576310 4.42749592
|
|
6.16973862 1.78288690 9.48239592
|
|
7.70025031 2.67432500 1.89352510
|
|
7.73999969 2.67432500 6.94842510
|
|
7.72648638 6.24008810 4.42749592
|
|
7.71376362 9.80586190 9.48239592
|
|
6.15622531 5.34865000 1.89352510
|
|
6.19597469 5.34865000 6.94842510
|
|
6.18246138 8.91441310 4.42749592
|
|
6.16973862 7.13153690 9.48239592
|
|
7.70025031 8.02297500 1.89352510
|
|
7.73999969 8.02297500 6.94842510
|
|
10.81453638 0.89144345 4.42749592
|
|
10.80181362 4.45721190 9.48239592
|
|
9.24427531 10.69729993 1.89352510
|
|
9.28402469 0.00000007 6.94842510
|
|
9.27051138 3.56576310 4.42749592
|
|
9.25778862 1.78288690 9.48239592
|
|
10.78830031 2.67432500 1.89352510
|
|
10.82804969 2.67432500 6.94842510
|
|
10.81453638 6.24008810 4.42749592
|
|
10.80181362 9.80586190 9.48239592
|
|
9.24427531 5.34865000 1.89352510
|
|
9.28402469 5.34865000 6.94842510
|
|
9.27051138 8.91441310 4.42749592
|
|
9.25778862 7.13153690 9.48239592
|
|
10.78830031 8.02297500 1.89352510
|
|
10.82804969 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 220748. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93327. kBytes
|
|
fftplans : 5705. kBytes
|
|
grid : 23210. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 68113. kBytes
|
|
|
|
INWAV: cpu time 3.6508: real time 3.6805
|
|
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 558 (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 0.0059: real time 0.0068
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0855: real time 0.0979
|
|
SETDIJ: cpu time 0.0107: real time 0.0179
|
|
EDDAV: cpu time 58.0646: real time 58.2778
|
|
DOS: cpu time 0.0065: real time 0.0135
|
|
CHARGE: cpu time 1.6712: real time 1.6728
|
|
MIXING: cpu time 0.0057: real time 0.0099
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.8442: real time 60.0898
|
|
|
|
eigenvalue-minimisations : 10388
|
|
total energy-change (2. order) :-0.9495301E+03 (-0.1078080E+03)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -8.0299997 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32693E+01 rms(broyden)= 0.32693E+01
|
|
rms(prec ) = 0.32833E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.62423293
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.04307868
|
|
PAW double counting = 84589.16523919 -83510.53611797
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1109.39291256
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -949.53006629 eV
|
|
|
|
energy without entropy = -949.53006629 energy(sigma->0) = -949.53006629
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0796: real time 0.0799
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 61.8369: real time 61.9199
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6861: real time 1.6873
|
|
MIXING: cpu time 0.0046: real time 0.0063
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.6193: real time 63.7056
|
|
|
|
eigenvalue-minimisations : 11200
|
|
total energy-change (2. order) :-0.1466551E+02 (-0.1516895E+02)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8289461 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20050E+01 rms(broyden)= 0.20050E+01
|
|
rms(prec ) = 0.20139E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 0.7111
|
|
0.7111
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2042.32680955
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.92517862
|
|
PAW double counting = 82042.20542197 -80963.37654120
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1079.34811539
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.19558059 eV
|
|
|
|
energy without entropy = -964.19558059 energy(sigma->0) = -964.19558059
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0784: real time 0.0786
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 62.4132: real time 62.5983
|
|
DOS: cpu time 0.0043: real time 0.0044
|
|
CHARGE: cpu time 1.6739: real time 1.6749
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.1809: real time 64.3674
|
|
|
|
eigenvalue-minimisations : 11368
|
|
total energy-change (2. order) :-0.1113505E+00 (-0.3072250E+00)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.8277253 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14534E+01 rms(broyden)= 0.14534E+01
|
|
rms(prec ) = 0.14580E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7723
|
|
1.0047 2.5398
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2049.71734384
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.47467277
|
|
PAW double counting = 77199.27608261 -76120.62402156
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1086.25462473
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.30693111 eV
|
|
|
|
energy without entropy = -964.30693111 energy(sigma->0) = -964.30693111
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0762: real time 0.0786
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.7107: real time 61.8302
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6507: real time 1.6813
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.4531: real time 63.6056
|
|
|
|
eigenvalue-minimisations : 11228
|
|
total energy-change (2. order) : 0.7755539E-01 (-0.6928091E-01)
|
|
number of electron 512.0000037 magnetization
|
|
augmentation part -7.9308830 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.76394E-01 rms(broyden)= 0.76374E-01
|
|
rms(prec ) = 0.92753E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4717
|
|
2.4398 1.0364 0.9390
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2065.25632105
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.63912592
|
|
PAW double counting = 65788.71646352 -64710.54766986
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1101.18997157
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.22937572 eV
|
|
|
|
energy without entropy = -964.22937572 energy(sigma->0) = -964.22937572
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0787: real time 0.0788
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.6217: real time 61.7760
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6742: real time 1.6756
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.3899: real time 63.5458
|
|
|
|
eigenvalue-minimisations : 11172
|
|
total energy-change (2. order) : 0.9472040E-02 (-0.1295999E-01)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8987136 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36907E-01 rms(broyden)= 0.36906E-01
|
|
rms(prec ) = 0.40988E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4782
|
|
2.3696 1.7614 0.7858 0.9960
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2059.61055040
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.21068891
|
|
PAW double counting = 66022.33973262 -64944.13303571
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1095.94420672
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21990368 eV
|
|
|
|
energy without entropy = -964.21990368 energy(sigma->0) = -964.21990368
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0786: real time 0.0789
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.7815: real time 61.8831
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.7041: real time 1.7053
|
|
MIXING: cpu time 0.0037: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.5801: real time 63.6832
|
|
|
|
eigenvalue-minimisations : 11228
|
|
total energy-change (2. order) : 0.1175870E-02 (-0.2118595E-02)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8710481 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.17904E-01 rms(broyden)= 0.17897E-01
|
|
rms(prec ) = 0.20559E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3597
|
|
2.4490 1.3850 0.9875 0.9884 0.9884
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2056.75119988
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.98770461
|
|
PAW double counting = 65916.80903744 -64838.58382997
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.29050581
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21872781 eV
|
|
|
|
energy without entropy = -964.21872781 energy(sigma->0) = -964.21872781
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0787: real time 0.0790
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 60.2720: real time 60.4240
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6809: real time 1.6822
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.0473: real time 62.2009
|
|
|
|
eigenvalue-minimisations : 10892
|
|
total energy-change (2. order) : 0.5170485E-03 (-0.3417712E-03)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8804981 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.58215E-02 rms(broyden)= 0.58213E-02
|
|
rms(prec ) = 0.63111E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4428
|
|
2.4355 2.1269 0.8951 1.0038 1.0979 1.0979
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.06769356
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08723188
|
|
PAW double counting = 65877.78510750 -64799.56268535
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.51077459
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21821076 eV
|
|
|
|
energy without entropy = -964.21821076 energy(sigma->0) = -964.21821076
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1024: real time 0.1083
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 62.6556: real time 62.7674
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.6806: real time 1.6814
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.4544: real time 64.5728
|
|
|
|
eigenvalue-minimisations : 11424
|
|
total energy-change (2. order) : 0.2294081E-04 (-0.2187636E-04)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8816187 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18528E-02 rms(broyden)= 0.18524E-02
|
|
rms(prec ) = 0.19496E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3949
|
|
2.4961 1.7254 1.7254 1.0032 0.9112 0.9514 0.9514
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12539704
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09069882
|
|
PAW double counting = 65869.13371480 -64790.90650577
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56024720
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21818782 eV
|
|
|
|
energy without entropy = -964.21818782 energy(sigma->0) = -964.21818782
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0791: real time 0.0794
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.3524: real time 61.4992
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6741: real time 1.6757
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.1213: real time 63.2700
|
|
|
|
eigenvalue-minimisations : 11144
|
|
total energy-change (2. order) :-0.3211324E-05 (-0.4894108E-05)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8823813 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13769E-02 rms(broyden)= 0.13768E-02
|
|
rms(prec ) = 0.15325E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3750
|
|
2.5031 2.0657 1.5279 1.0698 1.0698 1.0016 0.8810 0.8810
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.21308318
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09694455
|
|
PAW double counting = 65860.77570776 -64782.54874651
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.64193217
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819103 eV
|
|
|
|
energy without entropy = -964.21819103 energy(sigma->0) = -964.21819103
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0789: real time 0.0791
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 60.7831: real time 60.8756
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6749: real time 1.6760
|
|
MIXING: cpu time 0.0037: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.5529: real time 62.6466
|
|
|
|
eigenvalue-minimisations : 10976
|
|
total energy-change (2. order) : 0.8459974E-06 (-0.5358737E-06)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8820753 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64173E-03 rms(broyden)= 0.64172E-03
|
|
rms(prec ) = 0.70871E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3733
|
|
2.4942 1.8281 1.8281 1.2458 1.2458 1.0042 0.9199 0.8968 0.8968
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.16335680
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09279101
|
|
PAW double counting = 65858.64118919 -64780.41366910
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.59580134
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819019 eV
|
|
|
|
energy without entropy = -964.21819019 energy(sigma->0) = -964.21819019
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0784: real time 0.0787
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.6515: real time 61.8428
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.7072: real time 1.7086
|
|
MIXING: cpu time 0.0038: real time 0.0038
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.4531: real time 63.6461
|
|
|
|
eigenvalue-minimisations : 11228
|
|
total energy-change (2. order) :-0.8424104E-07 (-0.8445834E-07)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8819408 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37890E-03 rms(broyden)= 0.37888E-03
|
|
rms(prec ) = 0.42295E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4350
|
|
2.5712 2.5113 1.6261 1.4100 1.1543 1.1543 0.9896 0.9896 0.9716 0.9716
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.14913793
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09157519
|
|
PAW double counting = 65857.54452448 -64779.31699991
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.58279373
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819027 eV
|
|
|
|
energy without entropy = -964.21819027 energy(sigma->0) = -964.21819027
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0785: real time 0.0787
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 60.2330: real time 60.3078
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.6743: real time 1.6754
|
|
MIXING: cpu time 0.0039: real time 0.0039
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.0019: real time 62.0779
|
|
|
|
eigenvalue-minimisations : 10836
|
|
total energy-change (2. order) :-0.6344781E-06 (-0.1724096E-06)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8816763 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11988E-03 rms(broyden)= 0.11978E-03
|
|
rms(prec ) = 0.13139E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3765
|
|
2.5590 2.4646 1.8369 1.1892 1.1892 0.9979 0.9979 1.0543 1.0543 0.9941
|
|
0.8042
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.11992308
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08911549
|
|
PAW double counting = 65856.42077284 -64778.19291536
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.55570503
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819091 eV
|
|
|
|
energy without entropy = -964.21819091 energy(sigma->0) = -964.21819091
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0783: real time 0.0786
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 60.2466: real time 60.3313
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.6763: real time 1.6802
|
|
MIXING: cpu time 0.0040: real time 0.0040
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.0174: real time 62.1062
|
|
|
|
eigenvalue-minimisations : 10836
|
|
total energy-change (2. order) : 0.1025401E-06 (-0.7312195E-08)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817025 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.87516E-04 rms(broyden)= 0.87513E-04
|
|
rms(prec ) = 0.90636E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4013
|
|
2.6208 2.5331 1.7421 1.3124 1.3124 1.4642 0.9995 0.9582 0.9360 0.9360
|
|
1.0006 1.0006
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12479455
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08950023
|
|
PAW double counting = 65856.61214602 -64778.38430313
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56020645
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819080 eV
|
|
|
|
energy without entropy = -964.21819080 energy(sigma->0) = -964.21819080
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0786: real time 0.0788
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 48.8752: real time 48.9978
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6747: real time 1.6758
|
|
MIXING: cpu time 0.0038: real time 0.0245
|
|
--------------------------------------------
|
|
LOOP: cpu time 50.6444: real time 50.7890
|
|
|
|
eigenvalue-minimisations : 8148
|
|
total energy-change (2. order) :-0.1923036E-07 ( 0.4132158E-09)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817025 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.55623E-04 rms(broyden)= 0.55622E-04
|
|
rms(prec ) = 0.60602E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4428
|
|
2.6899 2.4590 1.9776 1.9776 1.3094 1.3094 1.0867 1.0867 0.9651 0.9651
|
|
1.0465 0.9918 0.8913
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12423137
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08947162
|
|
PAW double counting = 65856.98543637 -64778.75757893
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.55965732
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819082 eV
|
|
|
|
energy without entropy = -964.21819082 energy(sigma->0) = -964.21819082
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0783: real time 0.0886
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 60.1857: real time 60.3790
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.6877: real time 1.6890
|
|
MIXING: cpu time 0.0043: real time 0.0043
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.9683: real time 62.1732
|
|
|
|
eigenvalue-minimisations : 10808
|
|
total energy-change (2. order) : 0.5595211E-07 (-0.1371521E-08)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817303 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15236E-04 rms(broyden)= 0.15229E-04
|
|
rms(prec ) = 0.15572E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4128
|
|
2.6282 2.4886 1.9255 1.9255 1.3706 1.3706 1.0785 1.0785 1.0483 1.0483
|
|
1.0045 0.9733 0.9192 0.9192
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12734656
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08973118
|
|
PAW double counting = 65857.34640272 -64779.11854777
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56251549
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819077 eV
|
|
|
|
energy without entropy = -964.21819077 energy(sigma->0) = -964.21819077
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0783: real time 0.0787
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 41.9689: real time 42.0223
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6975: real time 1.6986
|
|
MIXING: cpu time 0.0044: real time 0.0044
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.7613: real time 43.8160
|
|
|
|
eigenvalue-minimisations : 6524
|
|
total energy-change (2. order) :-0.4358299E-08 ( 0.4203886E-09)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817299 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65971E-05 rms(broyden)= 0.65962E-05
|
|
rms(prec ) = 0.67794E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4524
|
|
2.6714 2.5315 2.0523 2.0523 1.7017 1.7017 1.0961 1.0961 1.1509 1.1509
|
|
0.9410 0.9410 1.0010 0.9513 0.7462
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12725043
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08971836
|
|
PAW double counting = 65857.25250471 -64779.02465428
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56243669
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819077 eV
|
|
|
|
energy without entropy = -964.21819077 energy(sigma->0) = -964.21819077
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0780: real time 0.0786
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 41.0859: real time 41.1359
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6841: real time 1.6856
|
|
MIXING: cpu time 0.0044: real time 0.0044
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.8644: real time 42.9166
|
|
|
|
eigenvalue-minimisations : 6328
|
|
total energy-change (2. order) :-0.6308255E-08 ( 0.3764468E-09)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817278 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21095E-05 rms(broyden)= 0.21094E-05
|
|
rms(prec ) = 0.24595E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4085
|
|
2.7007 2.5424 2.0495 2.0495 1.6161 1.6161 1.0695 1.0695 1.1677 1.1677
|
|
0.9959 0.9435 0.9302 0.9302 0.8438 0.8438
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12710433
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08970269
|
|
PAW double counting = 65857.18249128 -64778.95464383
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56230924
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819078 eV
|
|
|
|
energy without entropy = -964.21819078 energy(sigma->0) = -964.21819078
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0786: real time 0.0791
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 40.7543: real time 40.8066
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6892: real time 1.6902
|
|
MIXING: cpu time 0.0044: real time 0.0044
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.5386: real time 42.5924
|
|
|
|
eigenvalue-minimisations : 6272
|
|
total energy-change (2. order) : 0.1862645E-08 ( 0.4579128E-09)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817282 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13302E-05 rms(broyden)= 0.13302E-05
|
|
rms(prec ) = 0.14511E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4055
|
|
2.7563 2.5053 2.0233 2.0233 1.5855 1.5855 1.2286 1.2286 1.0919 1.0919
|
|
1.0844 1.0844 1.0024 0.9255 0.9255 0.9345 0.8173
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12719643
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08971069
|
|
PAW double counting = 65857.20137966 -64778.97353148
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56239261
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819078 eV
|
|
|
|
energy without entropy = -964.21819078 energy(sigma->0) = -964.21819078
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 19) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0787: real time 0.0791
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 39.6148: real time 39.7242
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6570: real time 1.6930
|
|
MIXING: cpu time 0.0046: real time 0.0046
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.3671: real time 41.5130
|
|
|
|
eigenvalue-minimisations : 6020
|
|
total energy-change (2. order) : 0.1804437E-08 ( 0.4211558E-09)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817287 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19476E-05 rms(broyden)= 0.19476E-05
|
|
rms(prec ) = 0.20103E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4083
|
|
2.8150 2.5170 2.0705 2.0705 1.6994 1.6994 1.2618 1.2618 1.0918 1.0918
|
|
1.1377 1.1377 0.9987 0.9262 0.9262 0.9154 0.8641 0.8641
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12724774
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08971485
|
|
PAW double counting = 65857.20759529 -64778.97974704
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56243969
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819077 eV
|
|
|
|
energy without entropy = -964.21819077 energy(sigma->0) = -964.21819077
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 20) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0789: real time 0.0792
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 39.4438: real time 39.5012
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6759: real time 1.6789
|
|
MIXING: cpu time 0.0051: real time 0.0051
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.2158: real time 41.2764
|
|
|
|
eigenvalue-minimisations : 5964
|
|
total energy-change (2. order) :-0.1076842E-08 ( 0.4156304E-09)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817285 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46461E-06 rms(broyden)= 0.46457E-06
|
|
rms(prec ) = 0.51861E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4000
|
|
2.7482 2.5263 2.1526 2.1526 1.6015 1.6015 1.6326 1.0169 1.0169 1.1125
|
|
1.1125 1.1733 1.0760 1.0760 0.9785 0.9785 0.9196 0.9196 0.8052
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12721511
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08971129
|
|
PAW double counting = 65857.19016546 -64778.96231804
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56241145
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819078 eV
|
|
|
|
energy without entropy = -964.21819078 energy(sigma->0) = -964.21819078
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 21) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0854: real time 0.0923
|
|
SETDIJ: cpu time 0.0081: real time 0.0081
|
|
EDDAV: cpu time 38.9283: real time 39.0140
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.0262: real time 39.1188
|
|
|
|
eigenvalue-minimisations : 5880
|
|
total energy-change (2. order) : 0.5966285E-09 ( 0.3885711E-09)
|
|
number of electron 512.0000036 magnetization
|
|
augmentation part -7.8817285 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.51074336
|
|
-Hartree energ DENC = -2058.12723559
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08971306
|
|
PAW double counting = 65857.19266073 -64778.96481326
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56243011
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819077 eV
|
|
|
|
energy without entropy = -964.21819077 energy(sigma->0) = -964.21819077
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5172 2 -80.5172 3 -80.4745 4 -80.4745 5 -80.5172
|
|
6 -80.5172 7 -80.4745 8 -80.4745 9 -80.5172 10 -80.5172
|
|
11 -80.4745 12 -80.4745 13 -80.5172 14 -80.5172 15 -80.4745
|
|
16 -80.4745 17 -80.5172 18 -80.5172 19 -80.4745 20 -80.4745
|
|
21 -80.5172 22 -80.5172 23 -80.4745 24 -80.4745 25 -80.5172
|
|
26 -80.5172 27 -80.4745 28 -80.4745 29 -80.5172 30 -80.5172
|
|
31 -80.4745 32 -80.4745 33 -80.5172 34 -80.5172 35 -80.4745
|
|
36 -80.4745 37 -80.5172 38 -80.5172 39 -80.4745 40 -80.4745
|
|
41 -80.5172 42 -80.5172 43 -80.4745 44 -80.4745 45 -80.5172
|
|
46 -80.5172 47 -80.4745 48 -80.4745 49 -80.5172 50 -80.5172
|
|
51 -80.4745 52 -80.4745 53 -80.5172 54 -80.5172 55 -80.4745
|
|
56 -80.4745 57 -80.5172 58 -80.5172 59 -80.4745 60 -80.4745
|
|
61 -80.5172 62 -80.5172 63 -80.4745 64 -80.4745 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 : 8.9456 XC(G=0): -11.3153 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 8.9456081138
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3375 2.00000
|
|
2 -6.5392 2.00000
|
|
3 -6.5392 2.00000
|
|
4 -6.2796 2.00000
|
|
5 -6.2796 2.00000
|
|
6 -6.1692 2.00000
|
|
7 -6.1330 2.00000
|
|
8 -5.5220 2.00000
|
|
9 -5.5220 2.00000
|
|
10 -5.5205 2.00000
|
|
11 -5.5205 2.00000
|
|
12 -5.4020 2.00000
|
|
13 -5.4020 2.00000
|
|
14 -5.3613 2.00000
|
|
15 -5.3613 2.00000
|
|
16 -5.1558 2.00000
|
|
17 -5.1558 2.00000
|
|
18 -5.1130 2.00000
|
|
19 -5.1130 2.00000
|
|
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k-point 12 : -0.3333 -0.3333 0.3333
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k-point 13 : -0.3333 0.3333 -0.3333
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8 -5.9879 2.00000
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11 -5.3190 2.00000
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130 3.3702 2.00000
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131 3.3717 2.00000
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132 3.3882 2.00000
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143 3.9888 2.00000
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150 4.3024 2.00000
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155 4.4255 2.00000
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160 4.5155 2.00000
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161 4.5378 2.00000
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162 4.5800 2.00000
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163 4.5987 2.00000
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164 4.6965 2.00000
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165 4.7070 2.00000
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168 4.7861 2.00000
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171 4.9521 2.00000
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172 4.9548 2.00000
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173 5.0531 2.00000
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175 5.1379 2.00000
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176 5.1402 2.00000
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177 5.1528 2.00000
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178 5.1750 2.00000
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179 5.1938 2.00000
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180 5.2078 2.00000
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181 5.2577 2.00000
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182 5.2988 2.00000
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183 5.2997 2.00000
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184 5.3113 2.00000
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185 5.3181 2.00000
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186 5.3188 2.00000
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187 5.3241 2.00000
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188 5.4277 2.00000
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189 5.4327 2.00000
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191 5.5253 2.00000
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194 5.6407 2.00000
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199 5.9331 2.00000
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201 5.9433 2.00000
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202 5.9817 2.00000
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203 6.0269 2.00000
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204 6.0614 2.00000
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205 6.0790 2.00000
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206 6.0827 2.00000
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209 6.1356 2.00000
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210 6.1406 2.00000
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214 6.2069 2.00000
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215 6.2618 2.00000
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227 6.5560 2.00000
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231 6.5895 2.00000
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232 6.6290 2.00000
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240 6.8027 2.00000
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242 6.9528 2.00000
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243 7.0396 2.00000
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247 7.1685 2.00000
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248 7.3280 2.00000
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250 7.3952 2.00000
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252 7.4299 2.00000
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254 7.6436 2.00000
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255 7.6936 2.00000
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256 7.8002 2.00000
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257 10.9389 0.00000
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258 11.0594 0.00000
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259 11.1531 0.00000
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260 11.1588 0.00000
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261 11.2794 0.00000
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262 11.3041 0.00000
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263 11.3334 0.00000
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264 11.5356 0.00000
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265 11.5455 0.00000
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266 11.5911 0.00000
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270 11.6792 0.00000
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271 11.6808 0.00000
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273 11.8041 0.00000
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275 11.9136 0.00000
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276 11.9833 0.00000
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277 12.0275 0.00000
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278 12.1153 0.00000
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279 12.2502 0.00000
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280 12.4208 0.00000
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281 12.4469 0.00000
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282 12.6683 0.00000
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283 12.7102 0.00000
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285 12.8853 0.00000
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286 12.9664 0.00000
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287 12.9910 0.00000
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288 13.0087 0.00000
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290 13.0660 0.00000
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319 14.1363 0.00000
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320 14.1478 0.00000
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k-point 14 : 0.3333 -0.3333 -0.3333
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band No. band energies occupation
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162 4.5799 2.00000
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163 4.5987 2.00000
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164 4.6965 2.00000
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165 4.7070 2.00000
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166 4.7603 2.00000
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167 4.7844 2.00000
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168 4.7861 2.00000
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169 4.8826 2.00000
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170 4.9131 2.00000
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171 4.9521 2.00000
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172 4.9548 2.00000
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173 5.0531 2.00000
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174 5.1138 2.00000
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175 5.1379 2.00000
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176 5.1402 2.00000
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177 5.1528 2.00000
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178 5.1750 2.00000
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179 5.1938 2.00000
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180 5.2078 2.00000
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181 5.2577 2.00000
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182 5.2988 2.00000
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183 5.2997 2.00000
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184 5.3113 2.00000
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185 5.3181 2.00000
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186 5.3188 2.00000
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187 5.3241 2.00000
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188 5.4277 2.00000
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189 5.4327 2.00000
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190 5.4833 2.00000
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191 5.5253 2.00000
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192 5.6104 2.00000
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193 5.6114 2.00000
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194 5.6407 2.00000
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195 5.7322 2.00000
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196 5.8018 2.00000
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197 5.8135 2.00000
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198 5.8368 2.00000
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199 5.9331 2.00000
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200 5.9399 2.00000
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201 5.9433 2.00000
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202 5.9817 2.00000
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203 6.0269 2.00000
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204 6.0614 2.00000
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205 6.0790 2.00000
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206 6.0827 2.00000
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207 6.0997 2.00000
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208 6.1351 2.00000
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209 6.1356 2.00000
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210 6.1406 2.00000
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211 6.1495 2.00000
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212 6.1534 2.00000
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213 6.1807 2.00000
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214 6.2069 2.00000
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215 6.2618 2.00000
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216 6.3369 2.00000
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217 6.3449 2.00000
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218 6.3661 2.00000
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219 6.3765 2.00000
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220 6.4025 2.00000
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|
221 6.4500 2.00000
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|
222 6.4504 2.00000
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|
223 6.4738 2.00000
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224 6.4985 2.00000
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225 6.5132 2.00000
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226 6.5495 2.00000
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227 6.5560 2.00000
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228 6.5570 2.00000
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|
229 6.5656 2.00000
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230 6.5877 2.00000
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231 6.5895 2.00000
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232 6.6290 2.00000
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233 6.6334 2.00000
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234 6.6498 2.00000
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235 6.7007 2.00000
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|
236 6.7441 2.00000
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237 6.7727 2.00000
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|
238 6.7777 2.00000
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239 6.7872 2.00000
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240 6.8027 2.00000
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241 6.9274 2.00000
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242 6.9528 2.00000
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|
243 7.0396 2.00000
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|
244 7.0504 2.00000
|
|
245 7.0972 2.00000
|
|
246 7.1238 2.00000
|
|
247 7.1685 2.00000
|
|
248 7.3280 2.00000
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|
249 7.3813 2.00000
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|
250 7.3952 2.00000
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|
251 7.4114 2.00000
|
|
252 7.4299 2.00000
|
|
253 7.5118 2.00000
|
|
254 7.6436 2.00000
|
|
255 7.6936 2.00000
|
|
256 7.8002 2.00000
|
|
257 10.9389 0.00000
|
|
258 11.0594 0.00000
|
|
259 11.1531 0.00000
|
|
260 11.1588 0.00000
|
|
261 11.2794 0.00000
|
|
262 11.3041 0.00000
|
|
263 11.3334 0.00000
|
|
264 11.5356 0.00000
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|
265 11.5455 0.00000
|
|
266 11.5911 0.00000
|
|
267 11.6197 0.00000
|
|
268 11.6694 0.00000
|
|
269 11.6703 0.00000
|
|
270 11.6792 0.00000
|
|
271 11.6808 0.00000
|
|
272 11.7784 0.00000
|
|
273 11.8041 0.00000
|
|
274 11.9082 0.00000
|
|
275 11.9136 0.00000
|
|
276 11.9833 0.00000
|
|
277 12.0275 0.00000
|
|
278 12.1153 0.00000
|
|
279 12.2502 0.00000
|
|
280 12.4208 0.00000
|
|
281 12.4469 0.00000
|
|
282 12.6683 0.00000
|
|
283 12.7102 0.00000
|
|
284 12.8240 0.00000
|
|
285 12.8853 0.00000
|
|
286 12.9664 0.00000
|
|
287 12.9910 0.00000
|
|
288 13.0087 0.00000
|
|
289 13.0301 0.00000
|
|
290 13.0660 0.00000
|
|
291 13.1239 0.00000
|
|
292 13.1343 0.00000
|
|
293 13.2090 0.00000
|
|
294 13.2346 0.00000
|
|
295 13.2749 0.00000
|
|
296 13.2795 0.00000
|
|
297 13.2889 0.00000
|
|
298 13.3184 0.00000
|
|
299 13.3326 0.00000
|
|
300 13.4704 0.00000
|
|
301 13.5725 0.00000
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|
302 13.6095 0.00000
|
|
303 13.6568 0.00000
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|
304 13.6618 0.00000
|
|
305 13.7089 0.00000
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|
306 13.7101 0.00000
|
|
307 13.8158 0.00000
|
|
308 13.8319 0.00000
|
|
309 13.8379 0.00000
|
|
310 13.8815 0.00000
|
|
311 13.8870 0.00000
|
|
312 13.9006 0.00000
|
|
313 13.9007 0.00000
|
|
314 14.0374 0.00000
|
|
315 14.0514 0.00000
|
|
316 14.0558 0.00000
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|
317 14.0770 0.00000
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|
318 14.1212 0.00000
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319 14.1363 0.00000
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|
320 14.1478 0.00000
|
|
321 14.1547 0.00000
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|
322 14.2074 0.00000
|
|
323 14.2081 0.00000
|
|
324 14.2235 0.00000
|
|
325 14.2851 0.00000
|
|
326 14.3177 0.00000
|
|
327 14.3368 0.00000
|
|
328 14.3676 0.00000
|
|
329 14.3906 0.00000
|
|
330 14.4873 0.00000
|
|
331 14.5516 0.00000
|
|
332 14.5803 0.00000
|
|
333 14.6555 0.00000
|
|
334 14.7024 0.00000
|
|
335 14.7076 0.00000
|
|
336 14.7121 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 25.218 -0.000 0.001 -0.000 -0.000 0.001 -0.001
|
|
25.218 35.186 -0.000 0.001 -0.001 -0.000 0.001 -0.001
|
|
-0.000 -0.000 4.122 -0.000 -0.000 7.679 -0.000 -0.000
|
|
0.001 0.001 -0.000 4.122 -0.000 -0.000 7.679 -0.000
|
|
-0.000 -0.001 -0.000 -0.000 4.122 -0.000 -0.000 7.679
|
|
-0.000 -0.000 7.679 -0.000 -0.000 14.317 -0.000 -0.000
|
|
0.001 0.001 -0.000 7.679 -0.000 -0.000 14.316 -0.000
|
|
-0.001 -0.001 -0.000 -0.000 7.679 -0.000 -0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.933 -3.576 -0.000 -0.042 0.014 0.000 0.016 -0.005
|
|
-3.576 1.753 0.000 0.023 -0.009 -0.000 -0.008 0.003
|
|
-0.000 0.000 3.942 -0.000 0.002 -1.067 -0.000 -0.001
|
|
-0.042 0.023 -0.000 3.910 0.018 0.000 -1.055 -0.006
|
|
0.014 -0.009 0.002 0.018 3.942 -0.001 -0.006 -1.067
|
|
0.000 -0.000 -1.067 0.000 -0.001 0.304 -0.000 0.000
|
|
0.016 -0.008 -0.000 -1.055 -0.006 -0.000 0.300 0.002
|
|
-0.005 0.003 -0.001 -0.006 -1.067 0.000 0.002 0.304
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.7185: real time 1.7213
|
|
FORLOC: cpu time 0.0561: real time 0.0562
|
|
FORNL : cpu time 19.8610: real time 19.9086
|
|
STRESS: cpu time 53.8364: real time 54.0252
|
|
FORCOR: cpu time 0.1244: real time 0.1250
|
|
FORHAR: cpu time 0.0698: real time 0.0731
|
|
MIXING: cpu time 0.0043: real time 0.0043
|
|
OFIELD: cpu time 0.0003: real time 0.0010
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 710.18971 710.18971 710.18971
|
|
Ewald -6077.82114 -6078.30637 -6004.55116 12.80424 -0.00000 0.00002
|
|
Hartree 671.81243 671.74887 714.56594 0.39217 0.00001 0.00001
|
|
E(xc) -1819.51856 -1819.52013 -1817.87671 -0.08377 -0.00000 -0.00000
|
|
Local -1292.59228 -1292.07963 -1399.81929 -12.70624 -0.00001 -0.00003
|
|
n-local 2163.23930 2163.19277 2149.37833 2.25181 0.00000 0.00000
|
|
augment -367.27670 -367.27726 -366.60389 -0.15253 -0.00000 0.00000
|
|
Kinetic 6012.47583 6012.64115 6015.13532 -2.11220 0.00002 0.00001
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 0.50858 0.58911 0.41825 0.39347 0.00002 0.00001
|
|
in kB 0.60998 0.70655 0.50163 0.47192 0.00002 0.00001
|
|
external pressure = 0.61 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
|
|
0.451E+00 -.778E-03 -.115E+01 -.332E+00 0.900E-03 0.911E+00 -.438E-01 0.303E-03 0.245E+00 -.348E-06 -.461E-06 -.585E-06
|
|
-.451E+00 0.129E-02 -.115E+01 0.332E+00 -.142E-02 0.911E+00 0.438E-01 -.407E-03 0.245E+00 -.209E-07 0.583E-08 -.311E-06
|
|
-.449E+00 -.168E-02 -.854E+00 0.352E+00 0.194E-02 0.936E+00 0.132E+00 0.293E-03 -.811E-01 -.131E-06 0.425E-07 0.990E-06
|
|
0.449E+00 0.199E-02 -.853E+00 -.352E+00 -.224E-02 0.935E+00 -.132E+00 -.257E-03 -.812E-01 -.382E-07 -.959E-07 0.706E-07
|
|
0.451E+00 -.162E-02 -.115E+01 -.332E+00 0.175E-02 0.911E+00 -.438E-01 0.430E-03 0.245E+00 -.470E-07 0.148E-06 -.296E-06
|
|
-.451E+00 0.156E-02 -.115E+01 0.332E+00 -.165E-02 0.911E+00 0.438E-01 -.440E-03 0.245E+00 0.311E-07 -.120E-06 -.173E-06
|
|
-.450E+00 -.170E-02 -.854E+00 0.352E+00 0.193E-02 0.936E+00 0.132E+00 0.284E-03 -.811E-01 -.657E-07 -.106E-06 0.387E-06
|
|
0.450E+00 0.112E-02 -.854E+00 -.352E+00 -.148E-02 0.936E+00 -.132E+00 -.929E-04 -.811E-01 -.938E-07 0.161E-07 0.137E-06
|
|
0.451E+00 -.174E-02 -.115E+01 -.332E+00 0.183E-02 0.911E+00 -.438E-01 0.467E-03 0.245E+00 -.133E-06 -.710E-07 -.265E-06
|
|
-.451E+00 0.136E-02 -.115E+01 0.332E+00 -.149E-02 0.911E+00 0.438E-01 -.405E-03 0.245E+00 -.969E-07 -.261E-07 -.320E-06
|
|
-.449E+00 -.169E-02 -.854E+00 0.352E+00 0.195E-02 0.936E+00 0.132E+00 0.254E-03 -.811E-01 -.259E-07 0.125E-07 0.619E-06
|
|
0.449E+00 0.150E-02 -.854E+00 -.352E+00 -.177E-02 0.936E+00 -.132E+00 -.247E-03 -.811E-01 0.891E-07 0.126E-07 0.955E-07
|
|
0.451E+00 -.162E-02 -.115E+01 -.332E+00 0.174E-02 0.911E+00 -.438E-01 0.435E-03 0.245E+00 -.302E-07 0.593E-06 -.432E-06
|
|
-.451E+00 0.142E-02 -.115E+01 0.332E+00 -.152E-02 0.911E+00 0.438E-01 -.439E-03 0.245E+00 0.976E-07 0.282E-07 -.304E-06
|
|
-.450E+00 -.177E-02 -.854E+00 0.352E+00 0.201E-02 0.936E+00 0.132E+00 0.281E-03 -.811E-01 -.588E-07 0.340E-07 0.444E-06
|
|
0.450E+00 0.137E-02 -.854E+00 -.352E+00 -.165E-02 0.935E+00 -.132E+00 -.224E-03 -.811E-01 0.319E-07 0.327E-07 0.723E-07
|
|
0.451E+00 -.643E-03 -.115E+01 -.332E+00 0.783E-03 0.911E+00 -.438E-01 0.274E-03 0.245E+00 -.221E-06 -.721E-07 -.333E-06
|
|
-.451E+00 0.143E-02 -.115E+01 0.332E+00 -.154E-02 0.911E+00 0.438E-01 -.435E-03 0.245E+00 -.720E-08 0.619E-07 -.136E-06
|
|
-.450E+00 -.167E-02 -.854E+00 0.352E+00 0.193E-02 0.936E+00 0.132E+00 0.293E-03 -.811E-01 -.896E-07 0.543E-07 0.697E-06
|
|
0.450E+00 0.200E-02 -.853E+00 -.352E+00 -.225E-02 0.935E+00 -.132E+00 -.258E-03 -.812E-01 -.115E-07 -.161E-06 0.324E-07
|
|
0.451E+00 -.161E-02 -.115E+01 -.332E+00 0.174E-02 0.911E+00 -.438E-01 0.430E-03 0.245E+00 0.308E-07 0.357E-07 -.339E-06
|
|
-.451E+00 0.157E-02 -.115E+01 0.332E+00 -.166E-02 0.911E+00 0.438E-01 -.440E-03 0.245E+00 -.953E-07 -.240E-07 -.237E-06
|
|
-.450E+00 -.160E-02 -.854E+00 0.352E+00 0.185E-02 0.936E+00 0.132E+00 0.258E-03 -.811E-01 0.555E-07 0.519E-07 0.430E-06
|
|
0.450E+00 0.122E-02 -.854E+00 -.352E+00 -.157E-02 0.936E+00 -.132E+00 -.118E-03 -.811E-01 -.335E-07 -.773E-07 0.589E-07
|
|
0.451E+00 -.160E-02 -.115E+01 -.332E+00 0.171E-02 0.911E+00 -.438E-01 0.438E-03 0.245E+00 -.121E-07 -.380E-07 -.267E-06
|
|
-.451E+00 0.150E-02 -.115E+01 0.332E+00 -.161E-02 0.911E+00 0.438E-01 -.434E-03 0.245E+00 -.673E-07 -.824E-08 -.303E-06
|
|
-.450E+00 -.168E-02 -.854E+00 0.352E+00 0.194E-02 0.936E+00 0.132E+00 0.253E-03 -.811E-01 0.777E-07 -.346E-07 0.458E-06
|
|
0.450E+00 0.151E-02 -.854E+00 -.352E+00 -.178E-02 0.936E+00 -.132E+00 -.248E-03 -.811E-01 -.749E-07 0.135E-06 0.956E-07
|
|
0.451E+00 -.161E-02 -.115E+01 -.332E+00 0.174E-02 0.911E+00 -.438E-01 0.435E-03 0.245E+00 -.729E-07 0.230E-06 -.184E-06
|
|
-.451E+00 0.143E-02 -.115E+01 0.332E+00 -.153E-02 0.911E+00 0.438E-01 -.439E-03 0.245E+00 -.839E-07 0.159E-07 -.329E-06
|
|
-.450E+00 -.167E-02 -.854E+00 0.352E+00 0.192E-02 0.936E+00 0.132E+00 0.255E-03 -.811E-01 -.443E-07 -.205E-07 0.462E-06
|
|
0.450E+00 0.147E-02 -.854E+00 -.352E+00 -.173E-02 0.936E+00 -.132E+00 -.249E-03 -.811E-01 -.163E-06 0.210E-07 0.192E-07
|
|
0.451E+00 -.637E-03 -.115E+01 -.332E+00 0.781E-03 0.911E+00 -.438E-01 0.271E-03 0.245E+00 0.270E-07 0.101E-06 -.262E-06
|
|
-.451E+00 0.143E-02 -.115E+01 0.332E+00 -.154E-02 0.911E+00 0.438E-01 -.438E-03 0.245E+00 0.362E-07 -.479E-07 -.169E-06
|
|
-.450E+00 -.169E-02 -.854E+00 0.352E+00 0.194E-02 0.936E+00 0.132E+00 0.294E-03 -.811E-01 0.201E-06 0.280E-07 0.373E-06
|
|
0.450E+00 0.199E-02 -.853E+00 -.352E+00 -.224E-02 0.935E+00 -.132E+00 -.257E-03 -.812E-01 -.185E-08 0.374E-07 0.428E-09
|
|
0.451E+00 -.162E-02 -.115E+01 -.332E+00 0.175E-02 0.911E+00 -.438E-01 0.430E-03 0.245E+00 0.567E-07 -.333E-08 -.411E-06
|
|
-.451E+00 0.156E-02 -.115E+01 0.332E+00 -.165E-02 0.911E+00 0.438E-01 -.440E-03 0.245E+00 0.107E-06 0.391E-07 -.150E-06
|
|
-.450E+00 -.159E-02 -.854E+00 0.352E+00 0.184E-02 0.936E+00 0.132E+00 0.257E-03 -.811E-01 0.136E-06 -.534E-07 0.397E-06
|
|
0.450E+00 0.123E-02 -.854E+00 -.352E+00 -.157E-02 0.936E+00 -.132E+00 -.119E-03 -.811E-01 0.959E-07 -.591E-07 0.820E-07
|
|
0.451E+00 -.160E-02 -.115E+01 -.332E+00 0.171E-02 0.911E+00 -.438E-01 0.435E-03 0.245E+00 -.251E-07 0.116E-06 -.274E-06
|
|
-.451E+00 0.150E-02 -.115E+01 0.332E+00 -.161E-02 0.911E+00 0.438E-01 -.436E-03 0.245E+00 0.722E-07 0.471E-07 -.418E-07
|
|
-.450E+00 -.169E-02 -.854E+00 0.352E+00 0.195E-02 0.936E+00 0.132E+00 0.254E-03 -.811E-01 0.107E-07 -.154E-06 0.457E-06
|
|
0.450E+00 0.150E-02 -.854E+00 -.352E+00 -.177E-02 0.936E+00 -.132E+00 -.248E-03 -.811E-01 0.573E-07 0.135E-06 0.497E-07
|
|
0.451E+00 -.162E-02 -.115E+01 -.332E+00 0.174E-02 0.911E+00 -.438E-01 0.435E-03 0.245E+00 0.142E-06 -.101E-06 -.312E-06
|
|
-.451E+00 0.142E-02 -.115E+01 0.332E+00 -.152E-02 0.911E+00 0.438E-01 -.439E-03 0.245E+00 -.120E-07 -.375E-07 -.304E-06
|
|
-.450E+00 -.166E-02 -.854E+00 0.352E+00 0.192E-02 0.936E+00 0.132E+00 0.254E-03 -.811E-01 0.829E-07 0.175E-06 0.604E-06
|
|
0.450E+00 0.148E-02 -.854E+00 -.352E+00 -.174E-02 0.936E+00 -.132E+00 -.251E-03 -.811E-01 -.677E-07 -.138E-06 0.143E-07
|
|
0.451E+00 -.502E-03 -.115E+01 -.332E+00 0.663E-03 0.911E+00 -.438E-01 0.243E-03 0.245E+00 0.535E-06 -.311E-06 -.521E-06
|
|
-.451E+00 0.157E-02 -.115E+01 0.332E+00 -.166E-02 0.911E+00 0.438E-01 -.467E-03 0.245E+00 0.210E-07 0.238E-07 -.218E-06
|
|
-.450E+00 -.170E-02 -.854E+00 0.352E+00 0.195E-02 0.936E+00 0.132E+00 0.294E-03 -.811E-01 0.526E-07 0.879E-07 0.290E-06
|
|
0.450E+00 0.198E-02 -.853E+00 -.352E+00 -.222E-02 0.935E+00 -.132E+00 -.256E-03 -.812E-01 0.755E-08 0.117E-06 0.554E-07
|
|
0.451E+00 -.163E-02 -.115E+01 -.332E+00 0.176E-02 0.911E+00 -.438E-01 0.429E-03 0.245E+00 -.664E-07 -.406E-07 -.291E-06
|
|
-.451E+00 0.155E-02 -.115E+01 0.332E+00 -.164E-02 0.911E+00 0.438E-01 -.441E-03 0.245E+00 -.212E-07 -.170E-07 -.279E-07
|
|
-.450E+00 -.149E-02 -.854E+00 0.352E+00 0.176E-02 0.936E+00 0.132E+00 0.232E-03 -.811E-01 -.828E-07 -.180E-06 0.358E-06
|
|
0.450E+00 0.133E-02 -.854E+00 -.352E+00 -.166E-02 0.936E+00 -.132E+00 -.145E-03 -.811E-01 -.892E-08 -.112E-07 0.159E-07
|
|
0.451E+00 -.146E-02 -.115E+01 -.332E+00 0.159E-02 0.911E+00 -.438E-01 0.406E-03 0.245E+00 0.151E-06 -.569E-07 -.385E-06
|
|
-.451E+00 0.164E-02 -.115E+01 0.332E+00 -.173E-02 0.911E+00 0.438E-01 -.465E-03 0.245E+00 0.116E-06 0.921E-07 -.130E-06
|
|
-.450E+00 -.170E-02 -.854E+00 0.352E+00 0.196E-02 0.936E+00 0.132E+00 0.255E-03 -.811E-01 -.227E-07 -.866E-07 0.436E-06
|
|
0.450E+00 0.149E-02 -.854E+00 -.352E+00 -.176E-02 0.936E+00 -.132E+00 -.247E-03 -.811E-01 -.116E-06 -.158E-07 0.514E-07
|
|
0.451E+00 -.163E-02 -.115E+01 -.332E+00 0.175E-02 0.911E+00 -.438E-01 0.435E-03 0.245E+00 -.667E-07 -.784E-07 -.426E-06
|
|
-.451E+00 0.141E-02 -.115E+01 0.332E+00 -.152E-02 0.911E+00 0.438E-01 -.439E-03 0.245E+00 0.286E-07 -.273E-07 -.238E-06
|
|
-.450E+00 -.156E-02 -.854E+00 0.352E+00 0.183E-02 0.936E+00 0.132E+00 0.229E-03 -.811E-01 0.627E-07 0.154E-06 0.464E-06
|
|
0.450E+00 0.158E-02 -.854E+00 -.352E+00 -.182E-02 0.936E+00 -.132E+00 -.276E-03 -.811E-01 0.157E-06 0.445E-07 0.618E-07
|
|
-.475E+00 -.471E-03 0.103E+01 0.571E+00 0.118E-02 -.972E+00 -.107E+00 0.969E-07 -.550E-01 -.199E-07 -.405E-07 -.196E-06
|
|
0.475E+00 0.131E-02 0.103E+01 -.571E+00 -.204E-02 -.972E+00 0.107E+00 -.840E-04 -.550E-01 -.770E-08 0.102E-07 0.250E-07
|
|
0.644E-01 0.140E-02 0.571E+00 -.136E+00 -.967E-03 -.874E+00 0.103E+00 -.633E-03 0.303E+00 -.580E-07 0.281E-08 0.338E-07
|
|
-.644E-01 -.110E-02 0.572E+00 0.136E+00 0.673E-03 -.874E+00 -.103E+00 0.675E-03 0.303E+00 -.434E-07 -.339E-07 0.924E-07
|
|
-.475E+00 -.150E-02 0.103E+01 0.571E+00 0.222E-02 -.972E+00 -.107E+00 0.103E-03 -.550E-01 0.147E-07 0.114E-09 -.119E-06
|
|
0.475E+00 0.145E-02 0.102E+01 -.571E+00 -.220E-02 -.972E+00 0.107E+00 -.773E-04 -.550E-01 -.958E-07 -.169E-06 0.859E-07
|
|
0.642E-01 0.936E-03 0.572E+00 -.135E+00 -.456E-03 -.874E+00 0.103E+00 -.671E-03 0.303E+00 0.113E-07 -.101E-06 0.943E-07
|
|
-.642E-01 -.131E-02 0.572E+00 0.135E+00 0.891E-03 -.874E+00 -.103E+00 0.669E-03 0.303E+00 -.522E-07 -.177E-07 0.160E-07
|
|
-.475E+00 -.142E-02 0.102E+01 0.571E+00 0.215E-02 -.972E+00 -.107E+00 0.902E-04 -.550E-01 0.398E-08 0.490E-07 -.107E-06
|
|
0.475E+00 0.134E-02 0.103E+01 -.571E+00 -.207E-02 -.972E+00 0.107E+00 -.990E-04 -.550E-01 -.127E-06 0.713E-07 0.698E-07
|
|
0.644E-01 0.114E-02 0.572E+00 -.136E+00 -.708E-03 -.874E+00 0.103E+00 -.682E-03 0.303E+00 0.368E-07 0.384E-07 0.916E-07
|
|
-.644E-01 -.132E-02 0.572E+00 0.136E+00 0.892E-03 -.874E+00 -.103E+00 0.673E-03 0.303E+00 -.603E-09 0.212E-07 -.151E-07
|
|
-.475E+00 -.156E-02 0.103E+01 0.571E+00 0.229E-02 -.972E+00 -.107E+00 0.111E-03 -.550E-01 0.243E-07 0.272E-08 -.179E-06
|
|
0.475E+00 0.127E-02 0.102E+01 -.571E+00 -.200E-02 -.972E+00 0.107E+00 -.840E-04 -.550E-01 -.370E-08 0.326E-07 0.399E-07
|
|
0.642E-01 0.106E-02 0.572E+00 -.135E+00 -.620E-03 -.874E+00 0.103E+00 -.686E-03 0.303E+00 -.985E-08 0.570E-07 0.160E-06
|
|
-.642E-01 -.139E-02 0.572E+00 0.135E+00 0.966E-03 -.874E+00 -.103E+00 0.667E-03 0.303E+00 -.533E-07 0.187E-08 -.283E-07
|
|
-.475E+00 -.498E-03 0.103E+01 0.571E+00 0.121E-02 -.972E+00 -.107E+00 0.913E-07 -.550E-01 0.257E-08 -.176E-07 -.162E-06
|
|
0.475E+00 0.128E-02 0.102E+01 -.571E+00 -.201E-02 -.972E+00 0.107E+00 -.841E-04 -.550E-01 0.336E-07 -.429E-08 0.962E-08
|
|
0.641E-01 0.141E-02 0.571E+00 -.135E+00 -.977E-03 -.874E+00 0.103E+00 -.635E-03 0.303E+00 -.479E-07 0.192E-07 0.109E-06
|
|
-.641E-01 -.109E-02 0.572E+00 0.135E+00 0.664E-03 -.874E+00 -.103E+00 0.673E-03 0.303E+00 -.779E-07 -.360E-07 0.130E-08
|
|
-.475E+00 -.151E-02 0.103E+01 0.571E+00 0.223E-02 -.972E+00 -.107E+00 0.103E-03 -.550E-01 -.244E-07 -.236E-08 -.105E-06
|
|
0.475E+00 0.145E-02 0.102E+01 -.571E+00 -.219E-02 -.972E+00 0.107E+00 -.782E-04 -.550E-01 -.254E-07 -.319E-07 0.501E-07
|
|
0.642E-01 0.101E-02 0.572E+00 -.135E+00 -.535E-03 -.875E+00 0.103E+00 -.665E-03 0.303E+00 0.641E-07 -.369E-07 0.642E-07
|
|
-.642E-01 -.124E-02 0.572E+00 0.135E+00 0.811E-03 -.874E+00 -.103E+00 0.675E-03 0.303E+00 -.403E-07 0.706E-08 0.400E-07
|
|
-.475E+00 -.145E-02 0.103E+01 0.571E+00 0.218E-02 -.972E+00 -.107E+00 0.902E-04 -.550E-01 -.390E-07 0.619E-07 -.117E-06
|
|
0.475E+00 0.131E-02 0.102E+01 -.571E+00 -.204E-02 -.972E+00 0.107E+00 -.991E-04 -.550E-01 -.322E-07 0.902E-08 0.270E-07
|
|
0.641E-01 0.115E-02 0.572E+00 -.135E+00 -.719E-03 -.874E+00 0.103E+00 -.684E-03 0.303E+00 0.419E-07 0.267E-07 0.924E-07
|
|
-.641E-01 -.131E-02 0.572E+00 0.135E+00 0.882E-03 -.874E+00 -.103E+00 0.672E-03 0.303E+00 -.489E-07 0.495E-07 0.438E-08
|
|
-.475E+00 -.156E-02 0.103E+01 0.571E+00 0.229E-02 -.972E+00 -.107E+00 0.110E-03 -.550E-01 -.272E-07 -.210E-07 -.134E-06
|
|
0.475E+00 0.127E-02 0.102E+01 -.571E+00 -.200E-02 -.972E+00 0.107E+00 -.848E-04 -.550E-01 0.537E-09 -.161E-07 0.433E-08
|
|
0.642E-01 0.113E-02 0.572E+00 -.135E+00 -.699E-03 -.874E+00 0.103E+00 -.680E-03 0.303E+00 0.304E-07 -.511E-08 0.133E-06
|
|
-.642E-01 -.132E-02 0.572E+00 0.135E+00 0.887E-03 -.874E+00 -.103E+00 0.673E-03 0.303E+00 -.101E-06 -.200E-07 -.184E-07
|
|
-.475E+00 -.499E-03 0.103E+01 0.571E+00 0.121E-02 -.972E+00 -.107E+00 0.101E-06 -.550E-01 0.193E-07 0.510E-07 -.148E-06
|
|
0.475E+00 0.128E-02 0.102E+01 -.571E+00 -.201E-02 -.972E+00 0.107E+00 -.841E-04 -.550E-01 0.822E-08 -.435E-07 0.141E-07
|
|
0.642E-01 0.140E-02 0.571E+00 -.135E+00 -.967E-03 -.874E+00 0.103E+00 -.633E-03 0.303E+00 0.654E-07 0.199E-07 0.108E-06
|
|
-.642E-01 -.110E-02 0.572E+00 0.135E+00 0.673E-03 -.874E+00 -.103E+00 0.675E-03 0.303E+00 -.254E-07 0.172E-07 0.412E-07
|
|
-.475E+00 -.150E-02 0.103E+01 0.571E+00 0.222E-02 -.972E+00 -.107E+00 0.103E-03 -.550E-01 0.461E-07 -.249E-07 -.147E-06
|
|
0.475E+00 0.145E-02 0.102E+01 -.571E+00 -.220E-02 -.972E+00 0.107E+00 -.774E-04 -.550E-01 0.671E-07 0.292E-07 0.261E-07
|
|
0.642E-01 0.101E-02 0.572E+00 -.135E+00 -.538E-03 -.875E+00 0.103E+00 -.665E-03 0.303E+00 0.701E-07 -.117E-07 0.595E-07
|
|
-.642E-01 -.124E-02 0.572E+00 0.135E+00 0.808E-03 -.874E+00 -.103E+00 0.675E-03 0.303E+00 0.120E-07 0.361E-08 0.746E-07
|
|
-.475E+00 -.145E-02 0.103E+01 0.571E+00 0.218E-02 -.972E+00 -.107E+00 0.902E-04 -.550E-01 0.235E-08 -.105E-07 -.159E-06
|
|
0.475E+00 0.131E-02 0.102E+01 -.571E+00 -.204E-02 -.972E+00 0.107E+00 -.991E-04 -.550E-01 0.563E-07 0.316E-07 0.242E-07
|
|
0.642E-01 0.114E-02 0.572E+00 -.135E+00 -.709E-03 -.874E+00 0.103E+00 -.682E-03 0.303E+00 0.868E-07 -.484E-08 0.807E-07
|
|
-.642E-01 -.132E-02 0.572E+00 0.135E+00 0.892E-03 -.874E+00 -.103E+00 0.674E-03 0.303E+00 -.330E-07 0.150E-07 0.639E-07
|
|
-.475E+00 -.156E-02 0.103E+01 0.571E+00 0.229E-02 -.972E+00 -.107E+00 0.111E-03 -.550E-01 -.321E-07 -.952E-08 -.156E-06
|
|
0.475E+00 0.127E-02 0.102E+01 -.571E+00 -.200E-02 -.972E+00 0.107E+00 -.841E-04 -.550E-01 0.118E-07 -.238E-07 0.296E-07
|
|
0.642E-01 0.114E-02 0.572E+00 -.135E+00 -.703E-03 -.874E+00 0.103E+00 -.680E-03 0.303E+00 0.599E-07 -.714E-08 0.719E-07
|
|
-.642E-01 -.131E-02 0.572E+00 0.135E+00 0.883E-03 -.874E+00 -.103E+00 0.674E-03 0.303E+00 -.442E-07 -.294E-07 0.415E-07
|
|
-.475E+00 -.526E-03 0.103E+01 0.571E+00 0.124E-02 -.972E+00 -.107E+00 0.360E-07 -.550E-01 0.197E-07 -.102E-07 -.228E-06
|
|
0.475E+00 0.125E-02 0.102E+01 -.571E+00 -.198E-02 -.972E+00 0.107E+00 -.841E-04 -.550E-01 -.406E-07 -.452E-07 0.391E-07
|
|
0.641E-01 0.139E-02 0.572E+00 -.135E+00 -.957E-03 -.874E+00 0.103E+00 -.631E-03 0.303E+00 0.183E-06 0.391E-07 0.529E-07
|
|
-.641E-01 -.112E-02 0.572E+00 0.135E+00 0.683E-03 -.874E+00 -.103E+00 0.677E-03 0.303E+00 0.127E-07 0.551E-07 0.121E-06
|
|
-.475E+00 -.150E-02 0.103E+01 0.571E+00 0.222E-02 -.972E+00 -.107E+00 0.104E-03 -.550E-01 -.291E-07 -.277E-07 -.132E-06
|
|
0.475E+00 0.145E-02 0.102E+01 -.571E+00 -.220E-02 -.972E+00 0.107E+00 -.767E-04 -.550E-01 0.382E-07 -.242E-07 0.254E-07
|
|
0.642E-01 0.108E-02 0.572E+00 -.135E+00 -.618E-03 -.875E+00 0.103E+00 -.658E-03 0.303E+00 0.582E-07 -.140E-06 0.498E-07
|
|
-.642E-01 -.117E-02 0.571E+00 0.135E+00 0.729E-03 -.874E+00 -.103E+00 0.681E-03 0.303E+00 -.462E-07 -.360E-07 0.637E-07
|
|
-.475E+00 -.148E-02 0.103E+01 0.571E+00 0.221E-02 -.972E+00 -.107E+00 0.901E-04 -.550E-01 0.519E-07 0.192E-07 -.145E-06
|
|
0.475E+00 0.128E-02 0.102E+01 -.571E+00 -.201E-02 -.972E+00 0.107E+00 -.991E-04 -.550E-01 0.948E-07 0.122E-06 0.895E-07
|
|
0.641E-01 0.113E-02 0.572E+00 -.135E+00 -.699E-03 -.874E+00 0.103E+00 -.680E-03 0.303E+00 0.271E-07 0.149E-07 0.846E-07
|
|
-.641E-01 -.133E-02 0.572E+00 0.135E+00 0.902E-03 -.874E+00 -.103E+00 0.675E-03 0.303E+00 -.625E-07 -.293E-07 0.372E-07
|
|
-.475E+00 -.156E-02 0.103E+01 0.571E+00 0.228E-02 -.972E+00 -.107E+00 0.112E-03 -.550E-01 0.462E-07 0.304E-08 -.169E-06
|
|
0.475E+00 0.127E-02 0.102E+01 -.571E+00 -.200E-02 -.972E+00 0.107E+00 -.834E-04 -.550E-01 -.115E-07 0.278E-07 0.517E-07
|
|
0.642E-01 0.121E-02 0.572E+00 -.135E+00 -.782E-03 -.874E+00 0.103E+00 -.673E-03 0.303E+00 0.125E-06 0.859E-07 0.799E-07
|
|
-.642E-01 -.124E-02 0.572E+00 0.135E+00 0.804E-03 -.874E+00 -.103E+00 0.680E-03 0.303E+00 0.452E-07 0.240E-07 0.260E-07
|
|
-----------------------------------------------------------------------------------------------
|
|
-.624E-05 -.251E-04 -.132E+02 -.254E-12 0.299E-12 -.206E-12 0.645E-05 0.259E-04 0.132E+02 0.223E-06 -.180E-07 -.605E-07
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.52403 0.89144 2.52649 0.075076 0.000425 0.001157
|
|
1.56402 4.45721 7.58139 -0.075076 -0.000535 0.001158
|
|
12.34300 10.69730 10.10826 0.034512 0.000550 0.000752
|
|
0.00920 0.00000 5.05336 -0.034511 -0.000503 0.000689
|
|
12.33220 3.56576 2.52649 0.075103 0.000559 0.001171
|
|
0.02000 1.78289 7.58139 -0.075103 -0.000537 0.001166
|
|
1.53482 2.67433 10.10826 0.034531 0.000514 0.000737
|
|
1.55323 2.67433 5.05336 -0.034531 -0.000455 0.000720
|
|
1.52403 6.24009 2.52649 0.075076 0.000554 0.001168
|
|
1.56402 9.80586 7.58139 -0.075076 -0.000534 0.001156
|
|
12.34300 5.34865 10.10826 0.034511 0.000514 0.000738
|
|
0.00920 5.34865 5.05336 -0.034511 -0.000515 0.000708
|
|
12.33220 8.91441 2.52649 0.075103 0.000558 0.001163
|
|
0.02000 7.13154 7.58139 -0.075103 -0.000543 0.001163
|
|
1.53482 8.02298 10.10826 0.034531 0.000515 0.000751
|
|
1.55323 8.02298 5.05336 -0.034531 -0.000504 0.000701
|
|
4.61208 0.89144 2.52649 0.075050 0.000413 0.001151
|
|
4.65207 4.45721 7.58139 -0.075050 -0.000546 0.001164
|
|
3.07885 10.69730 10.10826 0.034517 0.000551 0.000754
|
|
3.09725 0.00000 5.05336 -0.034517 -0.000502 0.000687
|
|
3.06805 3.56576 2.52649 0.075046 0.000559 0.001168
|
|
3.10805 1.78289 7.58139 -0.075046 -0.000536 0.001169
|
|
4.62287 2.67433 10.10826 0.034516 0.000508 0.000727
|
|
4.64128 2.67433 5.05336 -0.034516 -0.000461 0.000730
|
|
4.61208 6.24009 2.52649 0.075050 0.000543 0.001161
|
|
4.65207 9.80586 7.58139 -0.075050 -0.000546 0.001162
|
|
3.07885 5.34865 10.10826 0.034517 0.000514 0.000740
|
|
3.09725 5.34865 5.05336 -0.034517 -0.000514 0.000706
|
|
3.06805 8.91441 2.52649 0.075046 0.000559 0.001161
|
|
3.10805 7.13154 7.58139 -0.075046 -0.000542 0.001165
|
|
4.62287 8.02298 10.10826 0.034516 0.000509 0.000740
|
|
4.64128 8.02298 5.05336 -0.034516 -0.000510 0.000712
|
|
7.70013 0.89144 2.52649 0.075050 0.000415 0.001154
|
|
7.74012 4.45721 7.58139 -0.075050 -0.000544 0.001161
|
|
6.16690 10.69730 10.10826 0.034516 0.000550 0.000752
|
|
6.18530 0.00000 5.05336 -0.034516 -0.000503 0.000690
|
|
6.15610 3.56576 2.52649 0.075051 0.000559 0.001171
|
|
6.19610 1.78289 7.58139 -0.075051 -0.000537 0.001166
|
|
7.71092 2.67433 10.10826 0.034516 0.000509 0.000727
|
|
7.72933 2.67433 5.05336 -0.034516 -0.000460 0.000730
|
|
7.70013 6.24009 2.52649 0.075050 0.000545 0.001165
|
|
7.74012 9.80586 7.58139 -0.075050 -0.000544 0.001159
|
|
6.16690 5.34865 10.10826 0.034516 0.000514 0.000738
|
|
6.18530 5.34865 5.05336 -0.034516 -0.000515 0.000708
|
|
6.15610 8.91441 2.52649 0.075051 0.000558 0.001164
|
|
6.19610 7.13154 7.58139 -0.075051 -0.000543 0.001163
|
|
7.71092 8.02298 10.10826 0.034516 0.000510 0.000740
|
|
7.72933 8.02298 5.05336 -0.034516 -0.000509 0.000712
|
|
10.78818 0.89144 2.52649 0.075076 0.000404 0.001148
|
|
10.82817 4.45721 7.58139 -0.075076 -0.000555 0.001167
|
|
9.25495 10.69730 10.10826 0.034517 0.000549 0.000750
|
|
9.27335 0.00000 5.05336 -0.034517 -0.000504 0.000692
|
|
9.24415 3.56576 2.52649 0.075046 0.000558 0.001174
|
|
9.28415 1.78289 7.58139 -0.075046 -0.000537 0.001164
|
|
10.79897 2.67433 10.10826 0.034531 0.000503 0.000716
|
|
10.81738 2.67433 5.05336 -0.034531 -0.000466 0.000740
|
|
10.78818 6.24009 2.52649 0.075076 0.000534 0.001158
|
|
10.82817 9.80586 7.58139 -0.075076 -0.000555 0.001165
|
|
9.25495 5.34865 10.10826 0.034517 0.000513 0.000736
|
|
9.27335 5.34865 5.05336 -0.034517 -0.000516 0.000710
|
|
9.24415 8.91441 2.52649 0.075046 0.000558 0.001166
|
|
9.28415 7.13154 7.58139 -0.075046 -0.000543 0.001160
|
|
10.79897 8.02298 10.10826 0.034531 0.000504 0.000730
|
|
10.81738 8.02298 5.05336 -0.034531 -0.000516 0.000722
|
|
1.55039 0.89144 4.42750 -0.010257 0.000706 -0.002293
|
|
1.53766 4.45721 9.48240 0.010256 -0.000817 -0.002316
|
|
12.33233 10.69730 1.89353 0.031863 -0.000201 0.000434
|
|
0.01987 0.00000 6.94843 -0.031863 0.000245 0.000421
|
|
0.00636 3.56576 4.42750 -0.010209 0.000824 -0.002301
|
|
12.34584 1.78289 9.48240 0.010209 -0.000825 -0.002306
|
|
1.52415 2.67433 1.89353 0.031931 -0.000190 0.000402
|
|
1.56390 2.67433 6.94843 -0.031931 0.000250 0.000416
|
|
1.55039 6.24009 4.42750 -0.010256 0.000813 -0.002292
|
|
1.53766 9.80586 9.48240 0.010256 -0.000830 -0.002328
|
|
12.33233 5.34865 1.89353 0.031863 -0.000248 0.000412
|
|
0.01987 5.34865 6.94843 -0.031863 0.000245 0.000423
|
|
0.00636 8.91441 4.42750 -0.010209 0.000837 -0.002296
|
|
12.34584 7.13154 9.48240 0.010209 -0.000814 -0.002312
|
|
1.52415 8.02298 1.89353 0.031931 -0.000243 0.000420
|
|
1.56390 8.02298 6.94843 -0.031931 0.000248 0.000415
|
|
4.63844 0.89144 4.42750 -0.010250 0.000710 -0.002299
|
|
4.62571 4.45721 9.48240 0.010250 -0.000813 -0.002309
|
|
3.06818 10.69730 1.89353 0.031949 -0.000201 0.000435
|
|
3.10792 0.00000 6.94843 -0.031949 0.000246 0.000419
|
|
3.09441 3.56576 4.42750 -0.010253 0.000825 -0.002299
|
|
3.08169 1.78289 9.48240 0.010253 -0.000824 -0.002308
|
|
4.61220 2.67433 1.89353 0.031945 -0.000194 0.000395
|
|
4.65195 2.67433 6.94843 -0.031945 0.000247 0.000424
|
|
4.63844 6.24009 4.42750 -0.010250 0.000817 -0.002298
|
|
4.62571 9.80586 9.48240 0.010250 -0.000826 -0.002321
|
|
3.06818 5.34865 1.89353 0.031950 -0.000247 0.000414
|
|
3.10792 5.34865 6.94843 -0.031949 0.000245 0.000422
|
|
3.09441 8.91441 4.42750 -0.010253 0.000837 -0.002294
|
|
3.08169 7.13154 9.48240 0.010252 -0.000813 -0.002313
|
|
4.61220 8.02298 1.89353 0.031945 -0.000247 0.000412
|
|
4.65195 8.02298 6.94843 -0.031945 0.000245 0.000423
|
|
7.72649 0.89144 4.42750 -0.010250 0.000710 -0.002301
|
|
7.71376 4.45721 9.48240 0.010250 -0.000813 -0.002308
|
|
6.15623 10.69730 1.89353 0.031946 -0.000201 0.000433
|
|
6.19597 0.00000 6.94843 -0.031946 0.000245 0.000421
|
|
6.18246 3.56576 4.42750 -0.010251 0.000824 -0.002300
|
|
6.16974 1.78289 9.48240 0.010251 -0.000825 -0.002306
|
|
7.70025 2.67433 1.89353 0.031945 -0.000194 0.000394
|
|
7.74000 2.67433 6.94843 -0.031945 0.000247 0.000425
|
|
7.72649 6.24009 4.42750 -0.010250 0.000817 -0.002300
|
|
7.71376 9.80586 9.48240 0.010250 -0.000826 -0.002319
|
|
6.15623 5.34865 1.89353 0.031946 -0.000248 0.000412
|
|
6.19597 5.34865 6.94843 -0.031946 0.000245 0.000423
|
|
6.18246 8.91441 4.42750 -0.010251 0.000837 -0.002296
|
|
6.16974 7.13154 9.48240 0.010251 -0.000814 -0.002312
|
|
7.70025 8.02298 1.89353 0.031945 -0.000247 0.000411
|
|
7.74000 8.02298 6.94843 -0.031945 0.000245 0.000424
|
|
10.81454 0.89144 4.42750 -0.010257 0.000714 -0.002308
|
|
10.80181 4.45721 9.48240 0.010256 -0.000809 -0.002301
|
|
9.24428 10.69730 1.89353 0.031949 -0.000202 0.000432
|
|
9.28402 0.00000 6.94843 -0.031949 0.000244 0.000422
|
|
9.27051 3.56576 4.42750 -0.010253 0.000823 -0.002302
|
|
9.25779 1.78289 9.48240 0.010252 -0.000826 -0.002304
|
|
10.78830 2.67433 1.89353 0.031931 -0.000197 0.000386
|
|
10.82805 2.67433 6.94843 -0.031931 0.000243 0.000432
|
|
10.81454 6.24009 4.42750 -0.010256 0.000821 -0.002307
|
|
10.80181 9.80586 9.48240 0.010256 -0.000823 -0.002312
|
|
9.24428 5.34865 1.89353 0.031949 -0.000249 0.000410
|
|
9.28402 5.34865 6.94843 -0.031949 0.000244 0.000425
|
|
9.27051 8.91441 4.42750 -0.010253 0.000836 -0.002298
|
|
9.25779 7.13154 9.48240 0.010252 -0.000815 -0.002310
|
|
10.78830 8.02298 1.89353 0.031931 -0.000250 0.000404
|
|
10.82805 8.02298 6.94843 -0.031931 0.000241 0.000431
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000000 0.000001 0.006364
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21819077 eV
|
|
|
|
energy without entropy= -964.21819077 energy(sigma->0) = -964.21819077
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0880: real time 0.0910
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.4969: real time 28.5999
|
|
LRDIAG: cpu time 1.6638: real time 1.6718
|
|
LRDIIS: cpu time 76.4076: real time 76.6634
|
|
--------------------------------------------
|
|
LOOP: cpu time 106.5685: real time 106.9354
|
|
|
|
free energy TOTEN = -2649.41624135 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.5121: real time 28.6790
|
|
LRDIAG: cpu time 1.7775: real time 1.7829
|
|
LRDIIS: cpu time 46.1442: real time 46.2676
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.4338: real time 76.7295
|
|
|
|
free energy TOTEN = -1864.98709577 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.7698: real time 28.8495
|
|
LRDIAG: cpu time 1.6808: real time 1.6828
|
|
LRDIIS: cpu time 47.6175: real time 47.7189
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.0682: real time 78.2512
|
|
|
|
free energy TOTEN = -1868.66054303 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6379: real time 1.6398
|
|
LRDIIS: cpu time 49.6086: real time 49.7056
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.2465: real time 51.3454
|
|
|
|
free energy TOTEN = -1868.85791599 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6513: real time 1.6557
|
|
LRDIIS: cpu time 51.2549: real time 51.4099
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.9062: real time 53.0656
|
|
|
|
free energy TOTEN = -1868.90034708 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6819: real time 1.6839
|
|
LRDIIS: cpu time 56.3614: real time 56.4715
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.0433: real time 58.1553
|
|
|
|
free energy TOTEN = -1868.91081502 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6997: real time 1.7010
|
|
LRDIIS: cpu time 60.9244: real time 61.1234
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.6241: real time 62.8244
|
|
|
|
free energy TOTEN = -1868.91160111 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6376: real time 1.6386
|
|
LRDIIS: cpu time 63.9389: real time 64.0646
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.5765: real time 65.7032
|
|
|
|
free energy TOTEN = -1868.90810753 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6930: real time 1.6987
|
|
LRDIIS: cpu time 64.5615: real time 64.7931
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.2545: real time 66.4918
|
|
|
|
free energy TOTEN = -1868.91228779 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6706: real time 1.6719
|
|
LRDIIS: cpu time 65.2005: real time 65.3220
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.8710: real time 66.9940
|
|
|
|
free energy TOTEN = -1868.90789478 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.9119: real time 28.9560
|
|
LRDIAG: cpu time 1.7090: real time 1.7127
|
|
LRDIIS: cpu time 77.7331: real time 77.8470
|
|
--------------------------------------------
|
|
LOOP: cpu time 108.3541: real time 108.5160
|
|
|
|
free energy TOTEN = -2635.65996161 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.9775: real time 29.0162
|
|
LRDIAG: cpu time 1.7224: real time 1.7250
|
|
LRDIIS: cpu time 46.1274: real time 46.2136
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.8273: real time 76.9547
|
|
|
|
free energy TOTEN = -1862.12398913 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.9540: real time 28.9909
|
|
LRDIAG: cpu time 1.6759: real time 1.6778
|
|
LRDIIS: cpu time 47.9229: real time 48.0439
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.5529: real time 78.7126
|
|
|
|
free energy TOTEN = -1865.40580385 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6377: real time 1.6393
|
|
LRDIIS: cpu time 50.0211: real time 50.1113
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.6588: real time 51.7505
|
|
|
|
free energy TOTEN = -1865.51399438 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6383: real time 1.6398
|
|
LRDIIS: cpu time 52.5994: real time 52.6844
|
|
--------------------------------------------
|
|
LOOP: cpu time 54.2377: real time 54.3242
|
|
|
|
free energy TOTEN = -1865.51330558 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6346: real time 1.6362
|
|
LRDIIS: cpu time 56.4159: real time 56.5882
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.0505: real time 58.2244
|
|
|
|
free energy TOTEN = -1865.51260737 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6369: real time 1.6390
|
|
LRDIIS: cpu time 61.8100: real time 61.9401
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.4469: real time 63.5828
|
|
|
|
free energy TOTEN = -1865.51293377 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6775: real time 1.6837
|
|
LRDIIS: cpu time 64.3148: real time 64.5490
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.9923: real time 66.2290
|
|
|
|
free energy TOTEN = -1865.51314975 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6802: real time 1.6834
|
|
LRDIIS: cpu time 65.8537: real time 65.9773
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.5339: real time 67.6606
|
|
|
|
free energy TOTEN = -1865.51305291 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6813: real time 1.6836
|
|
LRDIIS: cpu time 65.8067: real time 65.9795
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.4880: real time 67.6631
|
|
|
|
free energy TOTEN = -1865.51376489 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.5828: real time 28.8137
|
|
LRDIAG: cpu time 1.6616: real time 1.6662
|
|
LRDIIS: cpu time 78.5482: real time 78.8012
|
|
--------------------------------------------
|
|
LOOP: cpu time 108.7928: real time 109.2813
|
|
|
|
free energy TOTEN = -2792.89150881 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.7689: real time 28.8907
|
|
LRDIAG: cpu time 1.6751: real time 1.6805
|
|
LRDIIS: cpu time 45.9240: real time 46.1240
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.3680: real time 76.6952
|
|
|
|
free energy TOTEN = -1856.56546328 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.6874: real time 28.7624
|
|
LRDIAG: cpu time 1.6378: real time 1.6404
|
|
LRDIIS: cpu time 47.5805: real time 47.7280
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.9057: real time 78.1307
|
|
|
|
free energy TOTEN = -1859.31894361 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6793: real time 1.6841
|
|
LRDIIS: cpu time 50.5397: real time 50.7574
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.2190: real time 52.4416
|
|
|
|
free energy TOTEN = -1859.43467106 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6764: real time 1.6819
|
|
LRDIIS: cpu time 52.3239: real time 52.4810
|
|
--------------------------------------------
|
|
LOOP: cpu time 54.0003: real time 54.1629
|
|
|
|
free energy TOTEN = -1859.47048427 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6351: real time 1.6379
|
|
LRDIIS: cpu time 57.2544: real time 57.4177
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.8895: real time 59.0558
|
|
|
|
free energy TOTEN = -1859.43668407 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6892: real time 1.7010
|
|
LRDIIS: cpu time 61.0251: real time 61.1997
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.7142: real time 62.9005
|
|
|
|
free energy TOTEN = -1859.44029288 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6350: real time 1.6388
|
|
LRDIIS: cpu time 63.8858: real time 64.0706
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.5208: real time 65.7094
|
|
|
|
free energy TOTEN = -1859.43832719 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6773: real time 1.6815
|
|
LRDIIS: cpu time 64.5695: real time 64.7257
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.2468: real time 66.4072
|
|
|
|
free energy TOTEN = -1859.44144482 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6779: real time 1.6834
|
|
LRDIIS: cpu time 65.0585: real time 65.2842
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.7364: real time 66.9677
|
|
|
|
free energy TOTEN = -1859.44132392 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 0.1755: real time 0.1793
|
|
HAMIL1: cpu time 16.3990: real time 16.4331
|
|
LRDIAG: cpu time 1.6338: real time 1.6363
|
|
LRDIIS: cpu time 56.1484: real time 56.3297
|
|
LRDIAG: cpu time 1.6745: real time 1.6780
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.0320: real time 76.2593
|
|
|
|
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 = -22.48008266
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48008266 eV
|
|
|
|
energy without entropy = -22.48008266
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1742: real time 0.1749
|
|
HAMIL1: cpu time 16.5177: real time 16.5584
|
|
LRDIAG: cpu time 1.6420: real time 1.6450
|
|
LRDIIS: cpu time 47.4258: real time 47.5501
|
|
LRDIAG: cpu time 1.7191: real time 1.7233
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.4794: real time 67.6521
|
|
|
|
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 = -23.07320296
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07320296 eV
|
|
|
|
energy without entropy = -23.07320296
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1750: real time 0.1756
|
|
HAMIL1: cpu time 16.3918: real time 16.4314
|
|
LRDIAG: cpu time 1.6394: real time 1.6434
|
|
LRDIIS: cpu time 47.9657: real time 48.0734
|
|
LRDIAG: cpu time 1.6786: real time 1.6818
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.8510: real time 68.0061
|
|
|
|
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 = -23.08127658
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08127658 eV
|
|
|
|
energy without entropy = -23.08127658
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1756
|
|
HAMIL1: cpu time 16.3895: real time 16.4337
|
|
LRDIAG: cpu time 1.6589: real time 1.6712
|
|
LRDIIS: cpu time 49.1207: real time 49.2403
|
|
LRDIAG: cpu time 1.6345: real time 1.6381
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.9793: real time 69.1593
|
|
|
|
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 = -23.08158547
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08158547 eV
|
|
|
|
energy without entropy = -23.08158547
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1744: real time 0.1752
|
|
HAMIL1: cpu time 16.3387: real time 16.3842
|
|
LRDIAG: cpu time 1.6850: real time 1.6878
|
|
LRDIIS: cpu time 49.3278: real time 49.5475
|
|
LRDIAG: cpu time 1.7178: real time 1.7545
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.2442: real time 69.5497
|
|
|
|
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 = -23.08160232
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08160232 eV
|
|
|
|
energy without entropy = -23.08160232
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1744: real time 0.1753
|
|
HAMIL1: cpu time 16.4917: real time 16.5269
|
|
LRDIAG: cpu time 1.6413: real time 1.6455
|
|
LRDIIS: cpu time 50.9646: real time 51.1105
|
|
LRDIAG: cpu time 1.6823: real time 1.6857
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.9549: real time 71.1444
|
|
|
|
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 = -23.08160357
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08160357 eV
|
|
|
|
energy without entropy = -23.08160357
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1743: real time 0.1748
|
|
HAMIL1: cpu time 16.3963: real time 16.4267
|
|
LRDIAG: cpu time 1.6434: real time 1.6457
|
|
LRDIIS: cpu time 54.1687: real time 54.4005
|
|
LRDIAG: cpu time 1.6364: real time 1.6391
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.0197: real time 74.2877
|
|
|
|
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 = -23.08160369
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08160369 eV
|
|
|
|
energy without entropy = -23.08160369
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1743: real time 0.1751
|
|
HAMIL1: cpu time 16.4585: real time 16.4961
|
|
LRDIAG: cpu time 1.6871: real time 1.6897
|
|
LRDIIS: cpu time 55.1299: real time 55.2745
|
|
LRDIAG: cpu time 1.6915: real time 1.6945
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.1418: real time 75.3306
|
|
|
|
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 = -23.08160369
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08160369 eV
|
|
|
|
energy without entropy = -23.08160369
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1758
|
|
HAMIL1: cpu time 16.4253: real time 16.4665
|
|
LRDIAG: cpu time 1.6383: real time 1.6415
|
|
LRDIIS: cpu time 55.9877: real time 56.1596
|
|
LRDIAG: cpu time 1.6377: real time 1.6400
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.8647: real time 76.0839
|
|
|
|
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 = -23.08160365
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08160365 eV
|
|
|
|
energy without entropy = -23.08160365
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.163 0.016 -0.000
|
|
dielectric tensor component 1 : 7.253 0.002 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1848: real time 0.1859
|
|
HAMIL1: cpu time 16.3591: real time 16.4327
|
|
LRDIAG: cpu time 1.6381: real time 1.6421
|
|
LRDIIS: cpu time 56.3990: real time 56.5422
|
|
LRDIAG: cpu time 1.6765: real time 1.6788
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.2581: real time 76.4823
|
|
|
|
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 = -22.47107158
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47107158 eV
|
|
|
|
energy without entropy = -22.47107158
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1759
|
|
HAMIL1: cpu time 16.4907: real time 16.5279
|
|
LRDIAG: cpu time 1.6451: real time 1.6494
|
|
LRDIIS: cpu time 47.2179: real time 47.3230
|
|
LRDIAG: cpu time 1.6761: real time 1.6798
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.2056: real time 67.3570
|
|
|
|
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 = -23.05669342
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05669342 eV
|
|
|
|
energy without entropy = -23.05669342
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.2186: real time 0.2189
|
|
HAMIL1: cpu time 16.4132: real time 16.5312
|
|
LRDIAG: cpu time 1.6406: real time 1.6442
|
|
LRDIIS: cpu time 48.0754: real time 48.1759
|
|
LRDIAG: cpu time 1.6807: real time 1.6835
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.0291: real time 68.2542
|
|
|
|
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 = -23.06463836
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06463836 eV
|
|
|
|
energy without entropy = -23.06463836
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1946: real time 0.2011
|
|
HAMIL1: cpu time 16.4534: real time 16.4867
|
|
LRDIAG: cpu time 1.6370: real time 1.6607
|
|
LRDIIS: cpu time 48.5210: real time 48.6414
|
|
LRDIAG: cpu time 1.6407: real time 1.6426
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.4472: real time 68.6331
|
|
|
|
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 = -23.06494122
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06494122 eV
|
|
|
|
energy without entropy = -23.06494122
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1743: real time 0.1760
|
|
HAMIL1: cpu time 16.4668: real time 16.5064
|
|
LRDIAG: cpu time 1.6830: real time 1.6856
|
|
LRDIIS: cpu time 48.8299: real time 48.9759
|
|
LRDIAG: cpu time 1.6896: real time 1.7005
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.8442: real time 69.0450
|
|
|
|
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 = -23.06495795
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06495795 eV
|
|
|
|
energy without entropy = -23.06495795
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1750: real time 0.1772
|
|
HAMIL1: cpu time 16.3956: real time 16.4547
|
|
LRDIAG: cpu time 1.6380: real time 1.6415
|
|
LRDIIS: cpu time 51.0480: real time 51.2112
|
|
LRDIAG: cpu time 1.6366: real time 1.6392
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.8938: real time 71.1247
|
|
|
|
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 = -23.06495918
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06495918 eV
|
|
|
|
energy without entropy = -23.06495918
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1748: real time 0.1749
|
|
HAMIL1: cpu time 16.4727: real time 16.5136
|
|
LRDIAG: cpu time 1.6424: real time 1.6459
|
|
LRDIIS: cpu time 53.9418: real time 54.0915
|
|
LRDIAG: cpu time 1.6719: real time 1.6831
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.9042: real time 74.1095
|
|
|
|
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 = -23.06495930
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06495930 eV
|
|
|
|
energy without entropy = -23.06495930
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1754
|
|
HAMIL1: cpu time 16.3651: real time 16.4090
|
|
LRDIAG: cpu time 1.7242: real time 1.7305
|
|
LRDIIS: cpu time 54.9895: real time 55.1206
|
|
LRDIAG: cpu time 1.6375: real time 1.6401
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.8919: real time 75.0766
|
|
|
|
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 = -23.06495929
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06495929 eV
|
|
|
|
energy without entropy = -23.06495929
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1765: real time 0.1769
|
|
HAMIL1: cpu time 16.3863: real time 16.4354
|
|
LRDIAG: cpu time 1.6373: real time 1.6405
|
|
LRDIIS: cpu time 55.9465: real time 56.1177
|
|
LRDIAG: cpu time 1.6373: real time 1.6401
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.7844: real time 76.0111
|
|
|
|
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 = -23.06495925
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06495925 eV
|
|
|
|
energy without entropy = -23.06495925
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.016 46.130 0.000
|
|
dielectric tensor component 2 : 0.002 7.249 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1843: real time 0.1851
|
|
HAMIL1: cpu time 16.6368: real time 16.6770
|
|
LRDIAG: cpu time 1.6347: real time 1.6379
|
|
LRDIIS: cpu time 56.5174: real time 56.6329
|
|
LRDIAG: cpu time 1.7073: real time 1.7129
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.6812: real time 76.8464
|
|
|
|
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 = -23.42155525
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42155525 eV
|
|
|
|
energy without entropy = -23.42155525
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1758
|
|
HAMIL1: cpu time 16.5764: real time 16.6084
|
|
LRDIAG: cpu time 1.6820: real time 1.6844
|
|
LRDIIS: cpu time 46.8859: real time 47.0058
|
|
LRDIAG: cpu time 1.6750: real time 1.6779
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.9957: real time 67.1535
|
|
|
|
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 = -24.14091470
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14091470 eV
|
|
|
|
energy without entropy = -24.14091470
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1755: real time 0.1758
|
|
HAMIL1: cpu time 16.5205: real time 16.5517
|
|
LRDIAG: cpu time 1.6417: real time 1.6446
|
|
LRDIIS: cpu time 48.0492: real time 48.1828
|
|
LRDIAG: cpu time 1.6811: real time 1.6843
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.0686: real time 68.2399
|
|
|
|
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 = -24.15034977
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15034977 eV
|
|
|
|
energy without entropy = -24.15034977
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1747: real time 0.1755
|
|
HAMIL1: cpu time 16.5309: real time 16.5642
|
|
LRDIAG: cpu time 1.6384: real time 1.6420
|
|
LRDIIS: cpu time 48.9551: real time 49.0764
|
|
LRDIAG: cpu time 1.6367: real time 1.6397
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.9364: real time 69.1300
|
|
|
|
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 = -24.15068240
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15068240 eV
|
|
|
|
energy without entropy = -24.15068240
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1746: real time 0.1752
|
|
HAMIL1: cpu time 16.5264: real time 16.5750
|
|
LRDIAG: cpu time 1.6803: real time 1.6841
|
|
LRDIIS: cpu time 49.0283: real time 49.1604
|
|
LRDIAG: cpu time 1.6349: real time 1.6385
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.0450: real time 69.2336
|
|
|
|
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 = -24.15070007
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15070007 eV
|
|
|
|
energy without entropy = -24.15070007
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1758
|
|
HAMIL1: cpu time 16.6937: real time 16.7374
|
|
LRDIAG: cpu time 1.6382: real time 1.6421
|
|
LRDIIS: cpu time 51.0745: real time 51.1955
|
|
LRDIAG: cpu time 1.6348: real time 1.6380
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.2173: real time 71.3896
|
|
|
|
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 = -24.15070121
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15070121 eV
|
|
|
|
energy without entropy = -24.15070121
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1761
|
|
HAMIL1: cpu time 16.5949: real time 16.6425
|
|
LRDIAG: cpu time 1.6363: real time 1.6405
|
|
LRDIIS: cpu time 53.1973: real time 53.3996
|
|
LRDIAG: cpu time 1.6787: real time 1.6830
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.2833: real time 73.5422
|
|
|
|
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 = -24.15070131
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15070131 eV
|
|
|
|
energy without entropy = -24.15070131
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1754: real time 0.1760
|
|
HAMIL1: cpu time 16.5090: real time 16.5705
|
|
LRDIAG: cpu time 1.6423: real time 1.6461
|
|
LRDIIS: cpu time 54.2015: real time 54.3741
|
|
LRDIAG: cpu time 1.6352: real time 1.6398
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.1640: real time 74.4070
|
|
|
|
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 = -24.15070129
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15070129 eV
|
|
|
|
energy without entropy = -24.15070129
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1756
|
|
HAMIL1: cpu time 16.6490: real time 16.6898
|
|
LRDIAG: cpu time 1.6862: real time 1.6896
|
|
LRDIIS: cpu time 54.8323: real time 54.9736
|
|
LRDIAG: cpu time 1.6834: real time 1.6870
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.0266: real time 77.3087
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.15070136
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15070136 eV
|
|
|
|
energy without entropy = -24.15070136
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.301
|
|
dielectric tensor component 3 : -0.000 -0.000 7.543
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.253169 0.002178 -0.000009
|
|
0.002177 7.248674 -0.000012
|
|
-0.000012 0.000010 7.542802
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1838: real time 0.1845
|
|
HAMIL1: cpu time 16.5083: real time 16.5873
|
|
LRDIAG: cpu time 1.6318: real time 1.6367
|
|
LRDIIS: cpu time 55.8403: real time 56.1462
|
|
LRDIAG: cpu time 1.6910: real time 1.7028
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.8558: real time 76.2582
|
|
|
|
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 = -22.48008266
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48008266 eV
|
|
|
|
energy without entropy = -22.48008266
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1738: real time 0.1755
|
|
HAMIL1: cpu time 16.5007: real time 16.6029
|
|
LRDIAG: cpu time 1.6751: real time 1.6818
|
|
LRDIIS: cpu time 47.2637: real time 47.5005
|
|
LRDIAG: cpu time 1.6729: real time 1.6805
|
|
MIXING: cpu time 0.0026: real time 0.0026
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.4951: real time 70.8720
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69605E+00 rms(broyden)= 0.69594E+00
|
|
rms(prec ) = 0.82051E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.07320296
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07320296 eV
|
|
|
|
energy without entropy = -23.07320296
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1732: real time 0.1742
|
|
HAMIL1: cpu time 16.5367: real time 16.6185
|
|
LRDIAG: cpu time 1.6962: real time 1.7031
|
|
LRDIIS: cpu time 47.4752: real time 47.8661
|
|
LRDIAG: cpu time 1.6350: real time 1.6421
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.6992: real time 71.2072
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41109E+00 rms(broyden)= 0.41109E+00
|
|
rms(prec ) = 0.47827E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3584
|
|
2.3584
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43850211
|
|
-V(xc)+E(xc) XCENC = 0.25245762
|
|
PAW double counting = 1.95207050 -1.94990856
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23833078
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.42221334 eV
|
|
|
|
energy without entropy = -22.42221334
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1735: real time 0.1747
|
|
HAMIL1: cpu time 16.4697: real time 16.5552
|
|
LRDIAG: cpu time 1.6522: real time 1.6592
|
|
LRDIIS: cpu time 47.7824: real time 48.0104
|
|
LRDIAG: cpu time 1.6398: real time 1.6466
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.9141: real time 71.2862
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64145E-01 rms(broyden)= 0.64142E-01
|
|
rms(prec ) = 0.72871E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2110
|
|
2.0452 2.3768
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32884324
|
|
-V(xc)+E(xc) XCENC = 1.41681916
|
|
PAW double counting = 10.45309171 -10.43973911
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.43212355
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.33079503 eV
|
|
|
|
energy without entropy = -22.33079503
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1773
|
|
HAMIL1: cpu time 16.4692: real time 16.5455
|
|
LRDIAG: cpu time 1.6482: real time 1.6550
|
|
LRDIIS: cpu time 48.3918: real time 48.5941
|
|
LRDIAG: cpu time 1.6380: real time 1.6446
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.5825: real time 71.9086
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.79406E-02 rms(broyden)= 0.79396E-02
|
|
rms(prec ) = 0.86613E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0282
|
|
1.5264 2.4643 2.0938
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40572410
|
|
-V(xc)+E(xc) XCENC = 1.54797256
|
|
PAW double counting = 10.37288441 -10.35736860
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52404844
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36628416 eV
|
|
|
|
energy without entropy = -22.36628416
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1739: real time 0.1749
|
|
HAMIL1: cpu time 16.4986: real time 16.5779
|
|
LRDIAG: cpu time 1.6470: real time 1.6546
|
|
LRDIIS: cpu time 49.6977: real time 49.9398
|
|
LRDIAG: cpu time 1.6383: real time 1.6419
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.9430: real time 73.2853
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37143E-02 rms(broyden)= 0.37140E-02
|
|
rms(prec ) = 0.39896E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0908
|
|
1.0519 1.8559 2.9445 2.5109
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41852422
|
|
-V(xc)+E(xc) XCENC = 1.56194349
|
|
PAW double counting = 10.15602915 -10.14057407
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53033901
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37146466 eV
|
|
|
|
energy without entropy = -22.37146466
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1913: real time 0.1948
|
|
HAMIL1: cpu time 16.5030: real time 16.5536
|
|
LRDIAG: cpu time 1.6489: real time 1.6524
|
|
LRDIIS: cpu time 49.1808: real time 49.3587
|
|
LRDIAG: cpu time 1.6397: real time 1.6438
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.3857: real time 72.6350
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.63996E-03 rms(broyden)= 0.63982E-03
|
|
rms(prec ) = 0.76476E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8759
|
|
2.8199 2.4265 1.9704 0.9443 1.2187
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42213751
|
|
-V(xc)+E(xc) XCENC = 1.56821048
|
|
PAW double counting = 9.96020993 -9.94486042
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53620080
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37477831 eV
|
|
|
|
energy without entropy = -22.37477831
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1743: real time 0.1748
|
|
HAMIL1: cpu time 16.4335: real time 16.5116
|
|
LRDIAG: cpu time 1.6530: real time 1.6565
|
|
LRDIIS: cpu time 50.4486: real time 50.6539
|
|
LRDIAG: cpu time 1.6814: real time 1.6865
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.6221: real time 73.9242
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21742E-03 rms(broyden)= 0.21738E-03
|
|
rms(prec ) = 0.25491E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7939
|
|
2.8896 2.4532 1.9271 1.5762 0.9587 0.9587
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42486318
|
|
-V(xc)+E(xc) XCENC = 1.56920507
|
|
PAW double counting = 9.97974206 -9.96438323
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53445536
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37475464 eV
|
|
|
|
energy without entropy = -22.37475464
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1731: real time 0.1749
|
|
HAMIL1: cpu time 16.4987: real time 18.0644
|
|
LRDIAG: cpu time 1.6466: real time 1.6515
|
|
LRDIIS: cpu time 51.0986: real time 51.3087
|
|
LRDIAG: cpu time 1.6361: real time 1.6411
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.2583: real time 76.2964
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.75227E-04 rms(broyden)= 0.75217E-04
|
|
rms(prec ) = 0.80986E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8284
|
|
2.8719 2.4768 2.2637 1.8649 1.3527 1.0320 0.9369
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42437988
|
|
-V(xc)+E(xc) XCENC = 1.56913734
|
|
PAW double counting = 9.97768909 -9.96232558
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53494368
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37482270 eV
|
|
|
|
energy without entropy = -22.37482270
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1952: real time 0.1974
|
|
HAMIL1: cpu time 16.5881: real time 16.6468
|
|
LRDIAG: cpu time 1.7043: real time 1.7127
|
|
LRDIIS: cpu time 55.4750: real time 55.6663
|
|
LRDIAG: cpu time 1.6809: real time 1.6855
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.8848: real time 79.1713
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20638E-04 rms(broyden)= 0.20636E-04
|
|
rms(prec ) = 0.23628E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7630
|
|
2.9057 2.5112 2.4191 1.9547 0.9781 0.9781 1.1785 1.1785
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42435583
|
|
-V(xc)+E(xc) XCENC = 1.56911976
|
|
PAW double counting = 9.98012964 -9.96476283
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53496066
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37482993 eV
|
|
|
|
energy without entropy = -22.37482993
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1741: real time 0.1748
|
|
HAMIL1: cpu time 16.5136: real time 16.5752
|
|
LRDIAG: cpu time 1.6467: real time 1.6512
|
|
LRDIIS: cpu time 59.0876: real time 59.3434
|
|
LRDIAG: cpu time 1.6768: real time 1.6823
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.3342: real time 82.6764
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.93154E-05 rms(broyden)= 0.93141E-05
|
|
rms(prec ) = 0.10918E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7642
|
|
2.9035 2.6192 2.4568 1.9726 1.8693 1.1100 1.1100 0.9495 0.8874
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42433632
|
|
-V(xc)+E(xc) XCENC = 1.56912891
|
|
PAW double counting = 9.98065284 -9.96528499
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53499474
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37483430 eV
|
|
|
|
energy without entropy = -22.37483430
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1764
|
|
HAMIL1: cpu time 16.5706: real time 16.6145
|
|
LRDIAG: cpu time 1.6511: real time 1.6550
|
|
LRDIIS: cpu time 61.1892: real time 61.3612
|
|
LRDIAG: cpu time 1.6390: real time 1.6420
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.5301: real time 84.7670
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19148E-05 rms(broyden)= 0.19141E-05
|
|
rms(prec ) = 0.21285E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7187
|
|
2.9303 2.7118 2.4389 2.1445 1.8740 1.2742 1.0942 0.9481 0.8857 0.8857
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42434661
|
|
-V(xc)+E(xc) XCENC = 1.56913037
|
|
PAW double counting = 9.98082453 -9.96545684
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53498631
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37483487 eV
|
|
|
|
energy without entropy = -22.37483487
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1741: real time 0.1762
|
|
HAMIL1: cpu time 16.4895: real time 16.5302
|
|
LRDIAG: cpu time 1.6498: real time 1.6548
|
|
LRDIIS: cpu time 62.5820: real time 62.7636
|
|
LRDIAG: cpu time 1.6370: real time 1.6413
|
|
MIXING: cpu time 0.0036: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.7183: real time 85.9965
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11392E-05 rms(broyden)= 0.11390E-05
|
|
rms(prec ) = 0.13526E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6928
|
|
2.9313 2.7086 2.4236 2.2425 1.8987 1.3411 1.3411 1.0018 1.0018 0.9383
|
|
0.7917
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42434520
|
|
-V(xc)+E(xc) XCENC = 1.56912997
|
|
PAW double counting = 9.98087281 -9.96550512
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53498737
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37483490 eV
|
|
|
|
energy without entropy = -22.37483490
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1740: real time 0.1746
|
|
HAMIL1: cpu time 16.4771: real time 16.5140
|
|
LRDIAG: cpu time 1.6495: real time 1.6530
|
|
LRDIIS: cpu time 64.1792: real time 64.3930
|
|
LRDIAG: cpu time 1.6381: real time 1.6411
|
|
MIXING: cpu time 0.0038: real time 0.0038
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.3755: real time 87.6434
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35189E-06 rms(broyden)= 0.35171E-06
|
|
rms(prec ) = 0.39226E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6667
|
|
2.9509 2.7360 2.3897 2.3213 1.8912 1.8912 1.2238 1.0325 1.0325 0.9458
|
|
0.8655 0.7201
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42434688
|
|
-V(xc)+E(xc) XCENC = 1.56913026
|
|
PAW double counting = 9.98086281 -9.96549516
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53498591
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37483487 eV
|
|
|
|
energy without entropy = -22.37483487
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.352 0.011 -0.000
|
|
dielectric tensor component 1 : 7.008 0.002 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0586: real time 0.0587
|
|
FORNL : cpu time 19.8259: real time 19.9806
|
|
STRESS: cpu time 53.2980: real time 53.4336
|
|
FORCOR: cpu time 0.1224: real time 0.1225
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORLOC: cpu time 0.0565: real time 0.0565
|
|
FORNL : cpu time 19.9199: real time 19.9702
|
|
STRESS: cpu time 53.3948: real time 53.5226
|
|
FORCOR: cpu time 0.1225: real time 0.1226
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORNLD: cpu time 50.1808: real time 50.3040
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00086 0.00045 48.54039 ( -0.00003 0.00000 1.91250)
|
|
0.00053 0.00033 0.06364 ( 0.00000 -0.00002 -0.00086)
|
|
48.54038 0.06372 0.00077 ( 1.91250 -0.00086 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00001 0.00001 0.58217
|
|
0.00001 0.00000 0.00076
|
|
0.58217 0.00076 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.52403 0.89144 2.52649 2.67006 0.00034 0.00501 ( 0.21283 4.00000)
|
|
1.56402 4.45721 7.58139 2.67008 0.00035 -0.00501 ( 0.21283 4.00000)
|
|
12.34300 10.69730 10.10826 2.67758 0.00299 0.00040 ( 0.21277 4.00000)
|
|
0.00920 0.00000 5.05336 2.67757 0.00299 -0.00039 ( 0.21277 4.00000)
|
|
12.33220 3.56576 2.52649 2.67008 0.00034 0.00501 ( 0.21283 4.00000)
|
|
0.02000 1.78289 7.58139 2.67006 0.00034 -0.00500 ( 0.21283 4.00000)
|
|
1.53482 2.67433 10.10826 2.67758 0.00300 0.00039 ( 0.21277 4.00000)
|
|
1.55323 2.67433 5.05336 2.67759 0.00299 -0.00041 ( 0.21277 4.00000)
|
|
1.52403 6.24009 2.52649 2.67009 0.00035 0.00502 ( 0.21283 4.00000)
|
|
1.56402 9.80586 7.58139 2.67007 0.00035 -0.00501 ( 0.21283 4.00000)
|
|
12.34300 5.34865 10.10826 2.67759 0.00300 0.00040 ( 0.21277 4.00000)
|
|
0.00920 5.34865 5.05336 2.67758 0.00300 -0.00039 ( 0.21277 4.00000)
|
|
12.33220 8.91441 2.52649 2.67008 0.00034 0.00500 ( 0.21283 4.00000)
|
|
0.02000 7.13154 7.58139 2.67006 0.00035 -0.00502 ( 0.21283 4.00000)
|
|
1.53482 8.02298 10.10826 2.67759 0.00299 0.00040 ( 0.21277 4.00000)
|
|
1.55323 8.02298 5.05336 2.67759 0.00299 -0.00039 ( 0.21277 4.00000)
|
|
4.61208 0.89144 2.52649 2.67008 0.00035 0.00502 ( 0.21283 4.00000)
|
|
4.65207 4.45721 7.58139 2.67007 0.00035 -0.00500 ( 0.21283 4.00000)
|
|
3.07885 10.69730 10.10826 2.67759 0.00300 0.00040 ( 0.21277 4.00000)
|
|
3.09725 0.00000 5.05336 2.67758 0.00299 -0.00039 ( 0.21277 4.00000)
|
|
3.06805 3.56576 2.52649 2.67008 0.00034 0.00501 ( 0.21283 4.00000)
|
|
3.10805 1.78289 7.58139 2.67008 0.00034 -0.00501 ( 0.21283 4.00000)
|
|
4.62287 2.67433 10.10826 2.67759 0.00299 0.00041 ( 0.21277 4.00000)
|
|
4.64128 2.67433 5.05336 2.67758 0.00299 -0.00039 ( 0.21277 4.00000)
|
|
4.61208 6.24009 2.52649 2.67008 0.00034 0.00500 ( 0.21283 4.00000)
|
|
4.65207 9.80586 7.58139 2.67007 0.00035 -0.00500 ( 0.21283 4.00000)
|
|
3.07885 5.34865 10.10826 2.67758 0.00300 0.00039 ( 0.21277 4.00000)
|
|
3.09725 5.34865 5.05336 2.67758 0.00299 -0.00039 ( 0.21277 4.00000)
|
|
3.06805 8.91441 2.52649 2.67009 0.00034 0.00502 ( 0.21283 4.00000)
|
|
3.10805 7.13154 7.58139 2.67007 0.00034 -0.00500 ( 0.21283 4.00000)
|
|
4.62287 8.02298 10.10826 2.67758 0.00299 0.00040 ( 0.21277 4.00000)
|
|
4.64128 8.02298 5.05336 2.67759 0.00300 -0.00038 ( 0.21277 4.00000)
|
|
7.70013 0.89144 2.52649 2.67008 0.00034 0.00500 ( 0.21283 4.00000)
|
|
7.74012 4.45721 7.58139 2.67006 0.00035 -0.00499 ( 0.21283 4.00000)
|
|
6.16690 10.69730 10.10826 2.67759 0.00299 0.00040 ( 0.21277 4.00000)
|
|
6.18530 0.00000 5.05336 2.67758 0.00299 -0.00040 ( 0.21277 4.00000)
|
|
6.15610 3.56576 2.52649 2.67008 0.00034 0.00502 ( 0.21283 4.00000)
|
|
6.19610 1.78289 7.58139 2.67007 0.00035 -0.00502 ( 0.21283 4.00000)
|
|
7.71092 2.67433 10.10826 2.67758 0.00300 0.00039 ( 0.21277 4.00000)
|
|
7.72933 2.67433 5.05336 2.67758 0.00300 -0.00039 ( 0.21277 4.00000)
|
|
7.70013 6.24009 2.52649 2.67007 0.00035 0.00503 ( 0.21283 4.00000)
|
|
7.74012 9.80586 7.58139 2.67008 0.00033 -0.00501 ( 0.21283 4.00000)
|
|
6.16690 5.34865 10.10826 2.67760 0.00301 0.00041 ( 0.21277 4.00000)
|
|
6.18530 5.34865 5.05336 2.67758 0.00298 -0.00039 ( 0.21277 4.00000)
|
|
6.15610 8.91441 2.52649 2.67007 0.00034 0.00500 ( 0.21283 4.00000)
|
|
6.19610 7.13154 7.58139 2.67007 0.00034 -0.00499 ( 0.21283 4.00000)
|
|
7.71092 8.02298 10.10826 2.67757 0.00300 0.00040 ( 0.21277 4.00000)
|
|
7.72933 8.02298 5.05336 2.67758 0.00298 -0.00039 ( 0.21277 4.00000)
|
|
10.78818 0.89144 2.52649 2.67007 0.00035 0.00502 ( 0.21283 4.00000)
|
|
10.82817 4.45721 7.58139 2.67007 0.00034 -0.00501 ( 0.21283 4.00000)
|
|
9.25495 10.69730 10.10826 2.67760 0.00299 0.00039 ( 0.21277 4.00000)
|
|
9.27335 0.00000 5.05336 2.67759 0.00300 -0.00038 ( 0.21277 4.00000)
|
|
9.24415 3.56576 2.52649 2.67008 0.00035 0.00501 ( 0.21283 4.00000)
|
|
9.28415 1.78289 7.58139 2.67007 0.00034 -0.00500 ( 0.21283 4.00000)
|
|
10.79897 2.67433 10.10826 2.67758 0.00300 0.00040 ( 0.21277 4.00000)
|
|
10.81738 2.67433 5.05336 2.67758 0.00300 -0.00039 ( 0.21277 4.00000)
|
|
10.78818 6.24009 2.52649 2.67007 0.00034 0.00500 ( 0.21283 4.00000)
|
|
10.82817 9.80586 7.58139 2.67007 0.00035 -0.00500 ( 0.21283 4.00000)
|
|
9.25495 5.34865 10.10826 2.67758 0.00300 0.00041 ( 0.21277 4.00000)
|
|
9.27335 5.34865 5.05336 2.67758 0.00299 -0.00040 ( 0.21277 4.00000)
|
|
9.24415 8.91441 2.52649 2.67009 0.00035 0.00502 ( 0.21283 4.00000)
|
|
9.28415 7.13154 7.58139 2.67008 0.00035 -0.00501 ( 0.21283 4.00000)
|
|
10.79897 8.02298 10.10826 2.67758 0.00300 0.00039 ( 0.21277 4.00000)
|
|
10.81738 8.02298 5.05336 2.67758 0.00300 -0.00038 ( 0.21277 4.00000)
|
|
1.55039 0.89144 4.42750 -2.69516 -0.00382 -0.00224 ( -0.08973 4.00000)
|
|
1.53766 4.45721 9.48240 -2.69516 -0.00385 0.00226 ( -0.08973 4.00000)
|
|
12.33233 10.69730 1.89353 -2.64973 0.00048 -0.00313 ( -0.08957 4.00000)
|
|
0.01987 0.00000 6.94843 -2.64974 0.00052 0.00312 ( -0.08957 4.00000)
|
|
0.00636 3.56576 4.42750 -2.69517 -0.00385 -0.00224 ( -0.08973 4.00000)
|
|
12.34584 1.78289 9.48240 -2.69516 -0.00385 0.00225 ( -0.08973 4.00000)
|
|
1.52415 2.67433 1.89353 -2.64973 0.00050 -0.00310 ( -0.08957 4.00000)
|
|
1.56390 2.67433 6.94843 -2.64973 0.00053 0.00312 ( -0.08957 4.00000)
|
|
1.55039 6.24009 4.42750 -2.69515 -0.00385 -0.00223 ( -0.08973 4.00000)
|
|
1.53766 9.80586 9.48240 -2.69518 -0.00384 0.00225 ( -0.08973 4.00000)
|
|
12.33233 5.34865 1.89353 -2.64975 0.00050 -0.00309 ( -0.08957 4.00000)
|
|
0.01987 5.34865 6.94843 -2.64974 0.00052 0.00313 ( -0.08957 4.00000)
|
|
0.00636 8.91441 4.42750 -2.69516 -0.00385 -0.00224 ( -0.08973 4.00000)
|
|
12.34584 7.13154 9.48240 -2.69517 -0.00384 0.00225 ( -0.08973 4.00000)
|
|
1.52415 8.02298 1.89353 -2.64974 0.00050 -0.00312 ( -0.08957 4.00000)
|
|
1.56390 8.02298 6.94843 -2.64974 0.00053 0.00313 ( -0.08957 4.00000)
|
|
4.63844 0.89144 4.42750 -2.69515 -0.00386 -0.00223 ( -0.08973 4.00000)
|
|
4.62571 4.45721 9.48240 -2.69517 -0.00383 0.00226 ( -0.08973 4.00000)
|
|
3.06818 10.69730 1.89353 -2.64973 0.00050 -0.00311 ( -0.08957 4.00000)
|
|
3.10792 0.00000 6.94843 -2.64973 0.00052 0.00312 ( -0.08957 4.00000)
|
|
3.09441 3.56576 4.42750 -2.69516 -0.00385 -0.00224 ( -0.08973 4.00000)
|
|
3.08169 1.78289 9.48240 -2.69518 -0.00386 0.00225 ( -0.08973 4.00000)
|
|
4.61220 2.67433 1.89353 -2.64974 0.00051 -0.00311 ( -0.08957 4.00000)
|
|
4.65195 2.67433 6.94843 -2.64973 0.00051 0.00314 ( -0.08957 4.00000)
|
|
4.63844 6.24009 4.42750 -2.69517 -0.00386 -0.00225 ( -0.08973 4.00000)
|
|
4.62571 9.80586 9.48240 -2.69516 -0.00386 0.00225 ( -0.08973 4.00000)
|
|
3.06818 5.34865 1.89353 -2.64973 0.00050 -0.00310 ( -0.08957 4.00000)
|
|
3.10792 5.34865 6.94843 -2.64974 0.00052 0.00314 ( -0.08957 4.00000)
|
|
3.09441 8.91441 4.42750 -2.69516 -0.00385 -0.00225 ( -0.08973 4.00000)
|
|
3.08169 7.13154 9.48240 -2.69517 -0.00387 0.00224 ( -0.08973 4.00000)
|
|
4.61220 8.02298 1.89353 -2.64973 0.00050 -0.00311 ( -0.08957 4.00000)
|
|
4.65195 8.02298 6.94843 -2.64974 0.00050 0.00313 ( -0.08957 4.00000)
|
|
7.72649 0.89144 4.42750 -2.69517 -0.00385 -0.00222 ( -0.08973 4.00000)
|
|
7.71376 4.45721 9.48240 -2.69517 -0.00385 0.00223 ( -0.08973 4.00000)
|
|
6.15623 10.69730 1.89353 -2.64974 0.00049 -0.00310 ( -0.08957 4.00000)
|
|
6.19597 0.00000 6.94843 -2.64975 0.00052 0.00313 ( -0.08957 4.00000)
|
|
6.18246 3.56576 4.42750 -2.69516 -0.00383 -0.00224 ( -0.08973 4.00000)
|
|
6.16974 1.78289 9.48240 -2.69516 -0.00386 0.00225 ( -0.08973 4.00000)
|
|
7.70025 2.67433 1.89353 -2.64975 0.00049 -0.00309 ( -0.08957 4.00000)
|
|
7.74000 2.67433 6.94843 -2.64974 0.00051 0.00313 ( -0.08957 4.00000)
|
|
7.72649 6.24009 4.42750 -2.69515 -0.00382 -0.00227 ( -0.08973 4.00000)
|
|
7.71376 9.80586 9.48240 -2.69518 -0.00385 0.00227 ( -0.08973 4.00000)
|
|
6.15623 5.34865 1.89353 -2.64973 0.00050 -0.00312 ( -0.08957 4.00000)
|
|
6.19597 5.34865 6.94843 -2.64971 0.00052 0.00313 ( -0.08957 4.00000)
|
|
6.18246 8.91441 4.42750 -2.69517 -0.00385 -0.00222 ( -0.08973 4.00000)
|
|
6.16974 7.13154 9.48240 -2.69516 -0.00385 0.00226 ( -0.08973 4.00000)
|
|
7.70025 8.02298 1.89353 -2.64975 0.00050 -0.00310 ( -0.08957 4.00000)
|
|
7.74000 8.02298 6.94843 -2.64972 0.00053 0.00313 ( -0.08957 4.00000)
|
|
10.81454 0.89144 4.42750 -2.69517 -0.00384 -0.00226 ( -0.08973 4.00000)
|
|
10.80181 4.45721 9.48240 -2.69517 -0.00388 0.00226 ( -0.08973 4.00000)
|
|
9.24428 10.69730 1.89353 -2.64974 0.00048 -0.00309 ( -0.08957 4.00000)
|
|
9.28402 0.00000 6.94843 -2.64972 0.00052 0.00315 ( -0.08957 4.00000)
|
|
9.27051 3.56576 4.42750 -2.69516 -0.00384 -0.00223 ( -0.08973 4.00000)
|
|
9.25779 1.78289 9.48240 -2.69517 -0.00385 0.00227 ( -0.08973 4.00000)
|
|
10.78830 2.67433 1.89353 -2.64975 0.00050 -0.00313 ( -0.08957 4.00000)
|
|
10.82805 2.67433 6.94843 -2.64975 0.00053 0.00313 ( -0.08957 4.00000)
|
|
10.81454 6.24009 4.42750 -2.69517 -0.00383 -0.00222 ( -0.08973 4.00000)
|
|
10.80181 9.80586 9.48240 -2.69516 -0.00382 0.00222 ( -0.08973 4.00000)
|
|
9.24428 5.34865 1.89353 -2.64973 0.00047 -0.00311 ( -0.08957 4.00000)
|
|
9.28402 5.34865 6.94843 -2.64973 0.00053 0.00314 ( -0.08957 4.00000)
|
|
9.27051 8.91441 4.42750 -2.69516 -0.00384 -0.00223 ( -0.08973 4.00000)
|
|
9.25779 7.13154 9.48240 -2.69514 -0.00385 0.00225 ( -0.08973 4.00000)
|
|
10.78830 8.02298 1.89353 -2.64974 0.00050 -0.00312 ( -0.08957 4.00000)
|
|
10.82805 8.02298 6.94843 -2.64972 0.00050 0.00314 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.08831 0.00000 0.00083
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1844: real time 0.1853
|
|
HAMIL1: cpu time 16.4349: real time 16.4871
|
|
LRDIAG: cpu time 1.6351: real time 1.6389
|
|
LRDIIS: cpu time 56.3667: real time 56.5185
|
|
LRDIAG: cpu time 1.6743: real time 1.6791
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.2960: real time 76.5097
|
|
|
|
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 = -22.47107158
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47107158 eV
|
|
|
|
energy without entropy = -22.47107158
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1757: real time 0.1762
|
|
HAMIL1: cpu time 16.4524: real time 16.5002
|
|
LRDIAG: cpu time 1.6880: real time 1.6903
|
|
LRDIIS: cpu time 47.0407: real time 47.1927
|
|
LRDIAG: cpu time 1.6754: real time 1.6788
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.2426: real time 70.4578
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69590E+00 rms(broyden)= 0.69560E+00
|
|
rms(prec ) = 0.82013E+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 = -23.05669342
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05669342 eV
|
|
|
|
energy without entropy = -23.05669342
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1741: real time 0.1751
|
|
HAMIL1: cpu time 16.4074: real time 16.4507
|
|
LRDIAG: cpu time 1.6480: real time 1.6521
|
|
LRDIIS: cpu time 47.5622: real time 47.7070
|
|
LRDIAG: cpu time 1.6403: real time 1.6433
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.6644: real time 70.8700
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41088E+00 rms(broyden)= 0.41087E+00
|
|
rms(prec ) = 0.47803E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3585
|
|
2.3585
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43833798
|
|
-V(xc)+E(xc) XCENC = 0.25264573
|
|
PAW double counting = 1.95167233 -1.94951002
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.22204248
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40557242 eV
|
|
|
|
energy without entropy = -22.40557242
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1756
|
|
HAMIL1: cpu time 16.3334: real time 16.4358
|
|
LRDIAG: cpu time 1.6479: real time 1.6512
|
|
LRDIIS: cpu time 48.1952: real time 48.3178
|
|
LRDIAG: cpu time 1.6359: real time 1.6402
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.2100: real time 71.4534
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64040E-01 rms(broyden)= 0.64034E-01
|
|
rms(prec ) = 0.72736E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2118
|
|
2.0433 2.3804
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32772102
|
|
-V(xc)+E(xc) XCENC = 1.41626133
|
|
PAW double counting = 10.45511864 -10.44176053
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.41652745
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.31462903 eV
|
|
|
|
energy without entropy = -22.31462903
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1746: real time 0.1748
|
|
HAMIL1: cpu time 16.4235: real time 16.4647
|
|
LRDIAG: cpu time 1.6463: real time 1.6493
|
|
LRDIIS: cpu time 48.5061: real time 48.6291
|
|
LRDIAG: cpu time 1.6354: real time 1.6381
|
|
MIXING: cpu time 0.0026: real time 0.0026
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.6139: real time 71.8005
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.78854E-02 rms(broyden)= 0.78837E-02
|
|
rms(prec ) = 0.85893E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0231
|
|
1.5099 2.4597 2.0997
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40549753
|
|
-V(xc)+E(xc) XCENC = 1.54787231
|
|
PAW double counting = 10.36900989 -10.35348744
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.50803030
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35013308 eV
|
|
|
|
energy without entropy = -22.35013308
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1734: real time 0.1746
|
|
HAMIL1: cpu time 16.4598: real time 16.4973
|
|
LRDIAG: cpu time 1.6479: real time 1.6508
|
|
LRDIIS: cpu time 49.9485: real time 50.1168
|
|
LRDIAG: cpu time 1.6355: real time 1.6390
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.0731: real time 73.3460
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37204E-02 rms(broyden)= 0.37198E-02
|
|
rms(prec ) = 0.39995E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1063
|
|
1.0522 3.0021 1.8650 2.5058
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41748569
|
|
-V(xc)+E(xc) XCENC = 1.56129195
|
|
PAW double counting = 10.14814723 -10.13269405
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51448172
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35522227 eV
|
|
|
|
energy without entropy = -22.35522227
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1740: real time 0.1743
|
|
HAMIL1: cpu time 16.4056: real time 16.4395
|
|
LRDIAG: cpu time 1.6480: real time 1.6519
|
|
LRDIIS: cpu time 48.7486: real time 48.9213
|
|
LRDIAG: cpu time 1.6361: real time 1.6389
|
|
MIXING: cpu time 0.0031: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.8324: real time 72.0546
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.66493E-03 rms(broyden)= 0.66467E-03
|
|
rms(prec ) = 0.77713E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8681
|
|
2.8299 2.4328 1.9604 0.9333 1.1843
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42151366
|
|
-V(xc)+E(xc) XCENC = 1.56790536
|
|
PAW double counting = 9.94457115 -9.92923064
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52039084
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35865865 eV
|
|
|
|
energy without entropy = -22.35865865
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1739: real time 0.1745
|
|
HAMIL1: cpu time 16.3495: real time 16.4060
|
|
LRDIAG: cpu time 1.6745: real time 1.6829
|
|
LRDIIS: cpu time 50.6648: real time 50.8093
|
|
LRDIAG: cpu time 1.6351: real time 1.6384
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.7083: real time 73.9296
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20664E-03 rms(broyden)= 0.20652E-03
|
|
rms(prec ) = 0.24021E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8802
|
|
2.9050 2.4596 1.9768 1.9768 0.9815 0.9815
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42404652
|
|
-V(xc)+E(xc) XCENC = 1.56871289
|
|
PAW double counting = 9.96920036 -9.95384681
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51857175
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35855182 eV
|
|
|
|
energy without entropy = -22.35855182
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1752: real time 0.1756
|
|
HAMIL1: cpu time 16.3906: real time 16.5229
|
|
LRDIAG: cpu time 1.6934: real time 1.6964
|
|
LRDIIS: cpu time 51.2907: real time 51.4207
|
|
LRDIAG: cpu time 1.6364: real time 1.6388
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.4511: real time 74.7267
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.48141E-04 rms(broyden)= 0.48115E-04
|
|
rms(prec ) = 0.53487E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8246
|
|
2.8866 2.4964 2.3241 1.8987 1.2080 1.0312 0.9271
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42356717
|
|
-V(xc)+E(xc) XCENC = 1.56865388
|
|
PAW double counting = 9.96943173 -9.95406994
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51907025
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35862174 eV
|
|
|
|
energy without entropy = -22.35862174
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1732: real time 0.1746
|
|
HAMIL1: cpu time 16.4021: real time 16.4432
|
|
LRDIAG: cpu time 1.6452: real time 1.6479
|
|
LRDIIS: cpu time 57.0151: real time 57.2519
|
|
LRDIAG: cpu time 1.6794: real time 1.6827
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 80.1037: real time 80.4591
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19105E-04 rms(broyden)= 0.19099E-04
|
|
rms(prec ) = 0.20867E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8475
|
|
2.9258 2.5827 2.4726 2.0525 1.7614 1.0545 0.9652 0.9652
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42359933
|
|
-V(xc)+E(xc) XCENC = 1.56864235
|
|
PAW double counting = 9.97040196 -9.95503980
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51902746
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35862227 eV
|
|
|
|
energy without entropy = -22.35862227
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1742: real time 0.1746
|
|
HAMIL1: cpu time 16.5696: real time 16.6086
|
|
LRDIAG: cpu time 1.6914: real time 1.6936
|
|
LRDIIS: cpu time 59.8705: real time 60.0518
|
|
LRDIAG: cpu time 1.6790: real time 1.6826
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.2105: real time 83.4439
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.88741E-05 rms(broyden)= 0.88727E-05
|
|
rms(prec ) = 0.10687E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7939
|
|
2.9243 2.7230 2.4402 2.1242 1.9126 1.1468 1.0388 0.9591 0.8759
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42358131
|
|
-V(xc)+E(xc) XCENC = 1.56864948
|
|
PAW double counting = 9.97134185 -9.95597846
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51905698
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35862541 eV
|
|
|
|
energy without entropy = -22.35862541
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1750: real time 0.1761
|
|
HAMIL1: cpu time 16.4738: real time 16.5215
|
|
LRDIAG: cpu time 1.6447: real time 1.6477
|
|
LRDIIS: cpu time 62.0995: real time 62.2586
|
|
LRDIAG: cpu time 1.6349: real time 1.6383
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.2689: real time 85.4934
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12929E-05 rms(broyden)= 0.12911E-05
|
|
rms(prec ) = 0.13681E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7388
|
|
2.9361 2.6937 2.4315 2.1807 1.8732 1.2217 1.2217 0.9637 0.9328 0.9328
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42358982
|
|
-V(xc)+E(xc) XCENC = 1.56864736
|
|
PAW double counting = 9.97130924 -9.95594619
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51904582
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35862523 eV
|
|
|
|
energy without entropy = -22.35862523
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1732: real time 0.1737
|
|
HAMIL1: cpu time 16.4728: real time 16.5166
|
|
LRDIAG: cpu time 1.6914: real time 1.6937
|
|
LRDIIS: cpu time 63.5431: real time 63.7000
|
|
LRDIAG: cpu time 1.6387: real time 1.6412
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.7268: real time 86.9441
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12451E-05 rms(broyden)= 0.12450E-05
|
|
rms(prec ) = 0.14837E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7252
|
|
2.9491 2.7201 2.4244 2.3204 1.8395 1.8395 1.1436 0.9970 0.9970 0.9592
|
|
0.7870
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42358952
|
|
-V(xc)+E(xc) XCENC = 1.56864803
|
|
PAW double counting = 9.97132806 -9.95596500
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51904696
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35862539 eV
|
|
|
|
energy without entropy = -22.35862539
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1735: real time 0.1737
|
|
HAMIL1: cpu time 16.3861: real time 16.4363
|
|
LRDIAG: cpu time 1.6494: real time 1.6520
|
|
LRDIIS: cpu time 64.6550: real time 64.9000
|
|
LRDIAG: cpu time 1.6351: real time 1.6384
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.6974: real time 88.0313
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.30469E-06 rms(broyden)= 0.30447E-06
|
|
rms(prec ) = 0.33048E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6733
|
|
2.9597 2.7474 2.4104 2.4104 1.9147 1.9147 1.1709 1.0248 1.0248 0.9681
|
|
0.8135 0.7200
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42359141
|
|
-V(xc)+E(xc) XCENC = 1.56864830
|
|
PAW double counting = 9.97133366 -9.95597063
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51904526
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35862533 eV
|
|
|
|
energy without entropy = -22.35862533
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : 0.011 44.320 0.000
|
|
dielectric tensor component 2 : 0.002 7.003 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0558: real time 0.0558
|
|
FORNL : cpu time 19.8109: real time 19.8553
|
|
STRESS: cpu time 53.2523: real time 53.3654
|
|
FORCOR: cpu time 0.1221: real time 0.1221
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORLOC: cpu time 0.0559: real time 0.0559
|
|
FORNL : cpu time 19.8937: real time 19.9309
|
|
STRESS: cpu time 53.4035: real time 53.5229
|
|
FORCOR: cpu time 0.1219: real time 0.1220
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORNLD: cpu time 50.1275: real time 50.2942
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
0.00042 0.00006 0.06428 ( 0.00000 -0.00000 -0.00085)
|
|
0.00007 0.00015 48.55477 ( -0.00000 -0.00001 1.91290)
|
|
0.06435 48.55463 0.00032 ( -0.00085 1.91290 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.00001 0.00000 0.00077
|
|
0.00000 0.00000 0.58235
|
|
0.00077 0.58234 0.00000
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.52403 0.89144 2.52649 0.00035 2.67012 -0.00009 ( 0.21283 4.00000)
|
|
1.56402 4.45721 7.58139 0.00035 2.67014 0.00007 ( 0.21283 4.00000)
|
|
12.34300 10.69730 10.10826 0.00300 2.67771 0.00006 ( 0.21277 4.00000)
|
|
0.00920 0.00000 5.05336 0.00300 2.67772 -0.00005 ( 0.21277 4.00000)
|
|
12.33220 3.56576 2.52649 0.00037 2.67010 -0.00007 ( 0.21283 4.00000)
|
|
0.02000 1.78289 7.58139 0.00036 2.67013 0.00007 ( 0.21283 4.00000)
|
|
1.53482 2.67433 10.10826 0.00299 2.67772 0.00004 ( 0.21277 4.00000)
|
|
1.55323 2.67433 5.05336 0.00300 2.67774 -0.00005 ( 0.21277 4.00000)
|
|
1.52403 6.24009 2.52649 0.00035 2.67011 -0.00008 ( 0.21283 4.00000)
|
|
1.56402 9.80586 7.58139 0.00035 2.67013 0.00008 ( 0.21283 4.00000)
|
|
12.34300 5.34865 10.10826 0.00299 2.67772 0.00005 ( 0.21277 4.00000)
|
|
0.00920 5.34865 5.05336 0.00299 2.67772 -0.00006 ( 0.21277 4.00000)
|
|
12.33220 8.91441 2.52649 0.00035 2.67012 -0.00008 ( 0.21283 4.00000)
|
|
0.02000 7.13154 7.58139 0.00034 2.67014 0.00007 ( 0.21283 4.00000)
|
|
1.53482 8.02298 10.10826 0.00301 2.67773 0.00006 ( 0.21277 4.00000)
|
|
1.55323 8.02298 5.05336 0.00299 2.67770 -0.00006 ( 0.21277 4.00000)
|
|
4.61208 0.89144 2.52649 0.00036 2.67010 -0.00009 ( 0.21283 4.00000)
|
|
4.65207 4.45721 7.58139 0.00036 2.67013 0.00008 ( 0.21283 4.00000)
|
|
3.07885 10.69730 10.10826 0.00299 2.67772 0.00004 ( 0.21277 4.00000)
|
|
3.09725 0.00000 5.05336 0.00299 2.67772 -0.00006 ( 0.21277 4.00000)
|
|
3.06805 3.56576 2.52649 0.00035 2.67011 -0.00007 ( 0.21283 4.00000)
|
|
3.10805 1.78289 7.58139 0.00034 2.67013 0.00008 ( 0.21283 4.00000)
|
|
4.62287 2.67433 10.10826 0.00300 2.67772 0.00004 ( 0.21277 4.00000)
|
|
4.64128 2.67433 5.05336 0.00300 2.67772 -0.00005 ( 0.21277 4.00000)
|
|
4.61208 6.24009 2.52649 0.00036 2.67011 -0.00008 ( 0.21283 4.00000)
|
|
4.65207 9.80586 7.58139 0.00036 2.67014 0.00007 ( 0.21283 4.00000)
|
|
3.07885 5.34865 10.10826 0.00300 2.67772 0.00003 ( 0.21277 4.00000)
|
|
3.09725 5.34865 5.05336 0.00299 2.67774 -0.00004 ( 0.21277 4.00000)
|
|
3.06805 8.91441 2.52649 0.00035 2.67009 -0.00009 ( 0.21283 4.00000)
|
|
3.10805 7.13154 7.58139 0.00035 2.67012 0.00007 ( 0.21283 4.00000)
|
|
4.62287 8.02298 10.10826 0.00300 2.67773 0.00004 ( 0.21277 4.00000)
|
|
4.64128 8.02298 5.05336 0.00301 2.67773 -0.00006 ( 0.21277 4.00000)
|
|
7.70013 0.89144 2.52649 0.00036 2.67011 -0.00007 ( 0.21283 4.00000)
|
|
7.74012 4.45721 7.58139 0.00034 2.67014 0.00008 ( 0.21283 4.00000)
|
|
6.16690 10.69730 10.10826 0.00300 2.67773 0.00005 ( 0.21277 4.00000)
|
|
6.18530 0.00000 5.05336 0.00300 2.67773 -0.00005 ( 0.21277 4.00000)
|
|
6.15610 3.56576 2.52649 0.00035 2.67012 -0.00007 ( 0.21283 4.00000)
|
|
6.19610 1.78289 7.58139 0.00034 2.67014 0.00007 ( 0.21283 4.00000)
|
|
7.71092 2.67433 10.10826 0.00300 2.67772 0.00006 ( 0.21277 4.00000)
|
|
7.72933 2.67433 5.05336 0.00299 2.67771 -0.00006 ( 0.21277 4.00000)
|
|
7.70013 6.24009 2.52649 0.00033 2.67011 -0.00010 ( 0.21283 4.00000)
|
|
7.74012 9.80586 7.58139 0.00035 2.67013 0.00007 ( 0.21283 4.00000)
|
|
6.16690 5.34865 10.10826 0.00299 2.67772 0.00005 ( 0.21277 4.00000)
|
|
6.18530 5.34865 5.05336 0.00299 2.67771 -0.00005 ( 0.21277 4.00000)
|
|
6.15610 8.91441 2.52649 0.00036 2.67011 -0.00006 ( 0.21283 4.00000)
|
|
6.19610 7.13154 7.58139 0.00037 2.67013 0.00008 ( 0.21283 4.00000)
|
|
7.71092 8.02298 10.10826 0.00298 2.67772 0.00004 ( 0.21277 4.00000)
|
|
7.72933 8.02298 5.05336 0.00299 2.67773 -0.00006 ( 0.21277 4.00000)
|
|
10.78818 0.89144 2.52649 0.00035 2.67011 -0.00008 ( 0.21283 4.00000)
|
|
10.82817 4.45721 7.58139 0.00036 2.67013 0.00007 ( 0.21283 4.00000)
|
|
9.25495 10.69730 10.10826 0.00300 2.67770 0.00004 ( 0.21277 4.00000)
|
|
9.27335 0.00000 5.05336 0.00300 2.67772 -0.00004 ( 0.21277 4.00000)
|
|
9.24415 3.56576 2.52649 0.00035 2.67010 -0.00007 ( 0.21283 4.00000)
|
|
9.28415 1.78289 7.58139 0.00035 2.67012 0.00007 ( 0.21283 4.00000)
|
|
10.79897 2.67433 10.10826 0.00300 2.67772 0.00004 ( 0.21277 4.00000)
|
|
10.81738 2.67433 5.05336 0.00300 2.67773 -0.00006 ( 0.21277 4.00000)
|
|
10.78818 6.24009 2.52649 0.00036 2.67011 -0.00007 ( 0.21283 4.00000)
|
|
10.82817 9.80586 7.58139 0.00034 2.67014 0.00009 ( 0.21283 4.00000)
|
|
9.25495 5.34865 10.10826 0.00299 2.67773 0.00003 ( 0.21277 4.00000)
|
|
9.27335 5.34865 5.05336 0.00300 2.67772 -0.00006 ( 0.21277 4.00000)
|
|
9.24415 8.91441 2.52649 0.00036 2.67011 -0.00007 ( 0.21283 4.00000)
|
|
9.28415 7.13154 7.58139 0.00034 2.67013 0.00008 ( 0.21283 4.00000)
|
|
10.79897 8.02298 10.10826 0.00300 2.67773 0.00005 ( 0.21277 4.00000)
|
|
10.81738 8.02298 5.05336 0.00299 2.67773 -0.00005 ( 0.21277 4.00000)
|
|
1.55039 0.89144 4.42750 -0.00383 -2.69439 0.00011 ( -0.08973 4.00000)
|
|
1.53766 4.45721 9.48240 -0.00384 -2.69441 -0.00012 ( -0.08973 4.00000)
|
|
12.33233 10.69730 1.89353 0.00049 -2.64935 0.00015 ( -0.08957 4.00000)
|
|
0.01987 0.00000 6.94843 0.00053 -2.64936 -0.00014 ( -0.08957 4.00000)
|
|
0.00636 3.56576 4.42750 -0.00385 -2.69440 0.00013 ( -0.08973 4.00000)
|
|
12.34584 1.78289 9.48240 -0.00384 -2.69438 -0.00012 ( -0.08973 4.00000)
|
|
1.52415 2.67433 1.89353 0.00049 -2.64936 0.00014 ( -0.08957 4.00000)
|
|
1.56390 2.67433 6.94843 0.00050 -2.64936 -0.00018 ( -0.08957 4.00000)
|
|
1.55039 6.24009 4.42750 -0.00386 -2.69439 0.00014 ( -0.08973 4.00000)
|
|
1.53766 9.80586 9.48240 -0.00383 -2.69441 -0.00011 ( -0.08973 4.00000)
|
|
12.33233 5.34865 1.89353 0.00051 -2.64932 0.00016 ( -0.08957 4.00000)
|
|
0.01987 5.34865 6.94843 0.00048 -2.64937 -0.00015 ( -0.08957 4.00000)
|
|
0.00636 8.91441 4.42750 -0.00383 -2.69438 0.00012 ( -0.08973 4.00000)
|
|
12.34584 7.13154 9.48240 -0.00385 -2.69440 -0.00012 ( -0.08973 4.00000)
|
|
1.52415 8.02298 1.89353 0.00051 -2.64932 0.00013 ( -0.08957 4.00000)
|
|
1.56390 8.02298 6.94843 0.00052 -2.64935 -0.00015 ( -0.08957 4.00000)
|
|
4.63844 0.89144 4.42750 -0.00384 -2.69439 0.00011 ( -0.08973 4.00000)
|
|
4.62571 4.45721 9.48240 -0.00384 -2.69441 -0.00013 ( -0.08973 4.00000)
|
|
3.06818 10.69730 1.89353 0.00052 -2.64932 0.00015 ( -0.08957 4.00000)
|
|
3.10792 0.00000 6.94843 0.00050 -2.64935 -0.00015 ( -0.08957 4.00000)
|
|
3.09441 3.56576 4.42750 -0.00384 -2.69438 0.00009 ( -0.08973 4.00000)
|
|
3.08169 1.78289 9.48240 -0.00384 -2.69439 -0.00013 ( -0.08973 4.00000)
|
|
4.61220 2.67433 1.89353 0.00052 -2.64934 0.00013 ( -0.08957 4.00000)
|
|
4.65195 2.67433 6.94843 0.00052 -2.64934 -0.00017 ( -0.08957 4.00000)
|
|
4.63844 6.24009 4.42750 -0.00382 -2.69439 0.00013 ( -0.08973 4.00000)
|
|
4.62571 9.80586 9.48240 -0.00382 -2.69439 -0.00013 ( -0.08973 4.00000)
|
|
3.06818 5.34865 1.89353 0.00050 -2.64933 0.00015 ( -0.08957 4.00000)
|
|
3.10792 5.34865 6.94843 0.00050 -2.64935 -0.00015 ( -0.08957 4.00000)
|
|
3.09441 8.91441 4.42750 -0.00385 -2.69441 0.00013 ( -0.08973 4.00000)
|
|
3.08169 7.13154 9.48240 -0.00384 -2.69440 -0.00010 ( -0.08973 4.00000)
|
|
4.61220 8.02298 1.89353 0.00048 -2.64932 0.00018 ( -0.08957 4.00000)
|
|
4.65195 8.02298 6.94843 0.00051 -2.64935 -0.00016 ( -0.08957 4.00000)
|
|
7.72649 0.89144 4.42750 -0.00386 -2.69441 0.00014 ( -0.08973 4.00000)
|
|
7.71376 4.45721 9.48240 -0.00382 -2.69439 -0.00010 ( -0.08973 4.00000)
|
|
6.15623 10.69730 1.89353 0.00051 -2.64933 0.00015 ( -0.08957 4.00000)
|
|
6.19597 0.00000 6.94843 0.00049 -2.64936 -0.00016 ( -0.08957 4.00000)
|
|
6.18246 3.56576 4.42750 -0.00386 -2.69439 0.00012 ( -0.08973 4.00000)
|
|
6.16974 1.78289 9.48240 -0.00384 -2.69440 -0.00011 ( -0.08973 4.00000)
|
|
7.70025 2.67433 1.89353 0.00051 -2.64932 0.00017 ( -0.08957 4.00000)
|
|
7.74000 2.67433 6.94843 0.00051 -2.64936 -0.00015 ( -0.08957 4.00000)
|
|
7.72649 6.24009 4.42750 -0.00385 -2.69442 0.00010 ( -0.08973 4.00000)
|
|
7.71376 9.80586 9.48240 -0.00385 -2.69441 -0.00012 ( -0.08973 4.00000)
|
|
6.15623 5.34865 1.89353 0.00050 -2.64931 0.00014 ( -0.08957 4.00000)
|
|
6.19597 5.34865 6.94843 0.00053 -2.64936 -0.00013 ( -0.08957 4.00000)
|
|
6.18246 8.91441 4.42750 -0.00384 -2.69437 0.00013 ( -0.08973 4.00000)
|
|
6.16974 7.13154 9.48240 -0.00383 -2.69440 -0.00012 ( -0.08973 4.00000)
|
|
7.70025 8.02298 1.89353 0.00049 -2.64936 0.00013 ( -0.08957 4.00000)
|
|
7.74000 8.02298 6.94843 0.00050 -2.64938 -0.00018 ( -0.08957 4.00000)
|
|
10.81454 0.89144 4.42750 -0.00385 -2.69440 0.00013 ( -0.08973 4.00000)
|
|
10.80181 4.45721 9.48240 -0.00383 -2.69438 -0.00012 ( -0.08973 4.00000)
|
|
9.24428 10.69730 1.89353 0.00051 -2.64932 0.00018 ( -0.08957 4.00000)
|
|
9.28402 0.00000 6.94843 0.00050 -2.64936 -0.00015 ( -0.08957 4.00000)
|
|
9.27051 3.56576 4.42750 -0.00383 -2.69438 0.00011 ( -0.08973 4.00000)
|
|
9.25779 1.78289 9.48240 -0.00385 -2.69443 -0.00010 ( -0.08973 4.00000)
|
|
10.78830 2.67433 1.89353 0.00049 -2.64934 0.00017 ( -0.08957 4.00000)
|
|
10.82805 2.67433 6.94843 0.00050 -2.64938 -0.00014 ( -0.08957 4.00000)
|
|
10.81454 6.24009 4.42750 -0.00384 -2.69438 0.00011 ( -0.08973 4.00000)
|
|
10.80181 9.80586 9.48240 -0.00383 -2.69439 -0.00011 ( -0.08973 4.00000)
|
|
9.24428 5.34865 1.89353 0.00052 -2.64933 0.00014 ( -0.08957 4.00000)
|
|
9.28402 5.34865 6.94843 0.00052 -2.64936 -0.00016 ( -0.08957 4.00000)
|
|
9.27051 8.91441 4.42750 -0.00383 -2.69440 0.00011 ( -0.08973 4.00000)
|
|
9.25779 7.13154 9.48240 -0.00385 -2.69439 -0.00011 ( -0.08973 4.00000)
|
|
10.78830 8.02298 1.89353 0.00052 -2.64932 0.00015 ( -0.08957 4.00000)
|
|
10.82805 8.02298 6.94843 0.00052 -2.64935 -0.00016 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00045 0.13125 -0.00020
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1837: real time 0.1847
|
|
HAMIL1: cpu time 16.5849: real time 16.6176
|
|
LRDIAG: cpu time 1.6348: real time 1.6382
|
|
LRDIIS: cpu time 56.5012: real time 56.6729
|
|
LRDIAG: cpu time 1.7120: real time 1.7156
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.6173: real time 76.8301
|
|
|
|
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 = -23.42155525
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42155525 eV
|
|
|
|
energy without entropy = -23.42155525
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1754
|
|
HAMIL1: cpu time 16.5482: real time 16.6231
|
|
LRDIAG: cpu time 1.6393: real time 1.6418
|
|
LRDIIS: cpu time 46.8584: real time 46.9650
|
|
LRDIAG: cpu time 1.7112: real time 1.7141
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.0995: real time 70.3782
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70081E+00 rms(broyden)= 0.70041E+00
|
|
rms(prec ) = 0.82266E+00
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 0.00000000
|
|
PAW double counting = 0.00000000 0.00000000
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -24.14091470
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14091470 eV
|
|
|
|
energy without entropy = -24.14091470
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1731: real time 0.1755
|
|
HAMIL1: cpu time 16.5355: real time 16.5782
|
|
LRDIAG: cpu time 1.6877: real time 1.6922
|
|
LRDIIS: cpu time 47.1505: real time 47.2603
|
|
LRDIAG: cpu time 1.6369: real time 1.6397
|
|
MIXING: cpu time 0.0026: real time 0.0026
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.4200: real time 70.5912
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41495E+00 rms(broyden)= 0.41493E+00
|
|
rms(prec ) = 0.48116E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3723
|
|
2.3723
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43523393
|
|
-V(xc)+E(xc) XCENC = 0.25516824
|
|
PAW double counting = 1.95158439 -1.94920576
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.33939662
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.51708369 eV
|
|
|
|
energy without entropy = -23.51708369
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1739: real time 0.1742
|
|
HAMIL1: cpu time 16.5804: real time 16.6235
|
|
LRDIAG: cpu time 1.6885: real time 1.7215
|
|
LRDIIS: cpu time 48.4284: real time 48.5348
|
|
LRDIAG: cpu time 1.6358: real time 1.6385
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.7304: real time 71.9267
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62706E-01 rms(broyden)= 0.62702E-01
|
|
rms(prec ) = 0.71341E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1885
|
|
1.9820 2.3949
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33590375
|
|
-V(xc)+E(xc) XCENC = 1.44170263
|
|
PAW double counting = 10.68106838 -10.66640734
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.55528557
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43482566 eV
|
|
|
|
energy without entropy = -23.43482566
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1739: real time 0.1744
|
|
HAMIL1: cpu time 16.4816: real time 16.5197
|
|
LRDIAG: cpu time 1.6462: real time 1.6499
|
|
LRDIIS: cpu time 48.2776: real time 48.4434
|
|
LRDIAG: cpu time 1.6352: real time 1.6383
|
|
MIXING: cpu time 0.0026: real time 0.0026
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.4039: real time 71.6253
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94503E-02 rms(broyden)= 0.94484E-02
|
|
rms(prec ) = 0.10447E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9969
|
|
1.4363 2.4367 2.1177
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41181536
|
|
-V(xc)+E(xc) XCENC = 1.56703370
|
|
PAW double counting = 10.75506303 -10.73828354
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.63921828
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46722044 eV
|
|
|
|
energy without entropy = -23.46722044
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1743: real time 0.1745
|
|
HAMIL1: cpu time 16.5322: real time 16.5660
|
|
LRDIAG: cpu time 1.6467: real time 1.6493
|
|
LRDIIS: cpu time 49.7613: real time 49.9236
|
|
LRDIAG: cpu time 1.6364: real time 1.6389
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.9434: real time 73.1585
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38142E-02 rms(broyden)= 0.38135E-02
|
|
rms(prec ) = 0.41461E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9114
|
|
1.0212 1.7007 2.4619 2.4619
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42229035
|
|
-V(xc)+E(xc) XCENC = 1.58171961
|
|
PAW double counting = 10.54031248 -10.52354668
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64902144
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47282639 eV
|
|
|
|
energy without entropy = -23.47282639
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1748: real time 0.1751
|
|
HAMIL1: cpu time 16.5098: real time 16.5482
|
|
LRDIAG: cpu time 1.6878: real time 1.6911
|
|
LRDIIS: cpu time 49.4792: real time 49.5914
|
|
LRDIAG: cpu time 1.6782: real time 1.6803
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.7043: real time 72.9039
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12535E-02 rms(broyden)= 0.12533E-02
|
|
rms(prec ) = 0.14444E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8888
|
|
2.7909 2.4231 1.9616 0.9661 1.3023
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42584520
|
|
-V(xc)+E(xc) XCENC = 1.58659129
|
|
PAW double counting = 10.41161240 -10.39491880
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65259950
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47515981 eV
|
|
|
|
energy without entropy = -23.47515981
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1730: real time 0.1741
|
|
HAMIL1: cpu time 16.5607: real time 16.6016
|
|
LRDIAG: cpu time 1.6941: real time 1.6988
|
|
LRDIIS: cpu time 50.1622: real time 50.3018
|
|
LRDIAG: cpu time 1.6780: real time 1.6813
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.4638: real time 73.6613
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18163E-03 rms(broyden)= 0.18145E-03
|
|
rms(prec ) = 0.20512E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7960
|
|
2.8639 2.4568 1.9171 1.3865 1.0757 1.0757
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43003351
|
|
-V(xc)+E(xc) XCENC = 1.58983408
|
|
PAW double counting = 10.36643525 -10.34976933
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65270361
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47623712 eV
|
|
|
|
energy without entropy = -23.47623712
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1728: real time 0.1735
|
|
HAMIL1: cpu time 16.5872: real time 16.6355
|
|
LRDIAG: cpu time 1.6442: real time 1.6476
|
|
LRDIIS: cpu time 51.5518: real time 51.6752
|
|
LRDIAG: cpu time 1.6358: real time 1.6393
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.7776: real time 74.9671
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.93041E-04 rms(broyden)= 0.93019E-04
|
|
rms(prec ) = 0.10020E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8088
|
|
2.8594 2.4046 2.2167 1.8558 1.2701 0.9462 1.1087
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42975007
|
|
-V(xc)+E(xc) XCENC = 1.58982444
|
|
PAW double counting = 10.36316776 -10.34650011
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65305327
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47631126 eV
|
|
|
|
energy without entropy = -23.47631126
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1743: real time 0.1751
|
|
HAMIL1: cpu time 16.4175: real time 16.4907
|
|
LRDIAG: cpu time 1.6897: real time 1.6925
|
|
LRDIIS: cpu time 53.9537: real time 54.0774
|
|
LRDIAG: cpu time 1.6371: real time 1.6398
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.0731: real time 77.2848
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26465E-04 rms(broyden)= 0.26456E-04
|
|
rms(prec ) = 0.30869E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8121
|
|
2.9430 2.5544 2.3558 2.0171 1.0009 1.0009 1.3122 1.3122
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42989401
|
|
-V(xc)+E(xc) XCENC = 1.58988840
|
|
PAW double counting = 10.36623543 -10.34956401
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65298550
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47631968 eV
|
|
|
|
energy without entropy = -23.47631968
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1739: real time 0.1743
|
|
HAMIL1: cpu time 16.3542: real time 16.4726
|
|
LRDIAG: cpu time 1.6910: real time 1.6938
|
|
LRDIIS: cpu time 56.1148: real time 56.2534
|
|
LRDIAG: cpu time 1.6676: real time 1.6711
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.1929: real time 79.4675
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15701E-04 rms(broyden)= 0.15699E-04
|
|
rms(prec ) = 0.19291E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7079
|
|
2.9233 2.6368 2.4243 1.9647 1.3316 1.3316 1.0552 0.9806 0.7226
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42982518
|
|
-V(xc)+E(xc) XCENC = 1.58987501
|
|
PAW double counting = 10.36672549 -10.35005298
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65304906
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47632672 eV
|
|
|
|
energy without entropy = -23.47632672
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1771: real time 0.1772
|
|
HAMIL1: cpu time 16.5059: real time 16.5474
|
|
LRDIAG: cpu time 1.6466: real time 1.6487
|
|
LRDIIS: cpu time 59.4665: real time 59.6295
|
|
LRDIAG: cpu time 1.6343: real time 1.6368
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.6365: real time 82.8553
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46685E-05 rms(broyden)= 0.46675E-05
|
|
rms(prec ) = 0.53657E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7359
|
|
2.9616 2.6419 2.4703 2.1483 1.8798 1.3278 0.9797 0.9797 0.9848 0.9848
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42984610
|
|
-V(xc)+E(xc) XCENC = 1.58987810
|
|
PAW double counting = 10.36692259 -10.35025019
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65302981
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47632542 eV
|
|
|
|
energy without entropy = -23.47632542
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1738: real time 0.1741
|
|
HAMIL1: cpu time 16.4898: real time 16.5363
|
|
LRDIAG: cpu time 1.6462: real time 1.6500
|
|
LRDIIS: cpu time 60.4392: real time 60.6274
|
|
LRDIAG: cpu time 1.6377: real time 1.6422
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.5796: real time 83.8297
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32278E-05 rms(broyden)= 0.32276E-05
|
|
rms(prec ) = 0.40849E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7064
|
|
3.0312 2.7598 2.4157 2.2942 1.9343 1.3047 1.3047 1.0204 1.0204 0.9445
|
|
0.7407
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42985346
|
|
-V(xc)+E(xc) XCENC = 1.58988121
|
|
PAW double counting = 10.36708602 -10.35041367
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65302580
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47632570 eV
|
|
|
|
energy without entropy = -23.47632570
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1736: real time 0.1740
|
|
HAMIL1: cpu time 16.4697: real time 16.5111
|
|
LRDIAG: cpu time 1.6462: real time 1.6494
|
|
LRDIIS: cpu time 61.9152: real time 62.0606
|
|
LRDIAG: cpu time 1.6794: real time 1.6820
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.0673: real time 85.2747
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.57039E-06 rms(broyden)= 0.56847E-06
|
|
rms(prec ) = 0.65589E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6679
|
|
2.9987 2.7608 2.3860 2.3860 1.9558 1.4180 1.1643 1.1643 1.1588 0.9701
|
|
0.8955 0.7567
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42985409
|
|
-V(xc)+E(xc) XCENC = 1.58988038
|
|
PAW double counting = 10.36708172 -10.35040942
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65302422
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47632563 eV
|
|
|
|
energy without entropy = -23.47632563
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.554
|
|
dielectric tensor component 3 : -0.000 -0.000 7.306
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0557: real time 0.0557
|
|
FORNL : cpu time 19.7966: real time 19.8348
|
|
STRESS: cpu time 53.3521: real time 53.4676
|
|
FORCOR: cpu time 0.1226: real time 0.1227
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORLOC: cpu time 0.0557: real time 0.0561
|
|
FORNL : cpu time 19.9082: real time 19.9471
|
|
STRESS: cpu time 53.5251: real time 53.6577
|
|
FORCOR: cpu time 0.1219: real time 0.1219
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORNLD: cpu time 50.1438: real time 50.3405
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.44357 -0.23457 -0.00021 ( 1.94679 -0.00154 -0.00000)
|
|
-0.23452 43.46415 0.00025 ( -0.00154 1.94704 -0.00000)
|
|
-0.00013 -0.00007-81.59421 ( -0.00000 -0.00000 -3.82761)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52104 -0.00281 -0.00000
|
|
-0.00281 0.52129 0.00000
|
|
-0.00000 -0.00000 -0.97861
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.52403 0.89144 2.52649 0.00856 -0.00003 2.62948 ( 0.21283 4.00000)
|
|
1.56402 4.45721 7.58139 -0.00855 0.00002 2.62948 ( 0.21283 4.00000)
|
|
12.34300 10.69730 10.10826 -0.00628 0.00002 2.90868 ( 0.21277 4.00000)
|
|
0.00920 0.00000 5.05336 0.00626 -0.00001 2.90870 ( 0.21277 4.00000)
|
|
12.33220 3.56576 2.52649 0.00855 -0.00004 2.62950 ( 0.21283 4.00000)
|
|
0.02000 1.78289 7.58139 -0.00856 0.00004 2.62949 ( 0.21283 4.00000)
|
|
1.53482 2.67433 10.10826 -0.00627 0.00002 2.90867 ( 0.21277 4.00000)
|
|
1.55323 2.67433 5.05336 0.00626 -0.00001 2.90868 ( 0.21277 4.00000)
|
|
1.52403 6.24009 2.52649 0.00853 -0.00005 2.62949 ( 0.21283 4.00000)
|
|
1.56402 9.80586 7.58139 -0.00857 0.00005 2.62947 ( 0.21283 4.00000)
|
|
12.34300 5.34865 10.10826 -0.00627 0.00003 2.90868 ( 0.21277 4.00000)
|
|
0.00920 5.34865 5.05336 0.00626 -0.00000 2.90867 ( 0.21277 4.00000)
|
|
12.33220 8.91441 2.52649 0.00855 -0.00002 2.62950 ( 0.21283 4.00000)
|
|
0.02000 7.13154 7.58139 -0.00854 0.00005 2.62949 ( 0.21283 4.00000)
|
|
1.53482 8.02298 10.10826 -0.00627 0.00000 2.90866 ( 0.21277 4.00000)
|
|
1.55323 8.02298 5.05336 0.00625 0.00001 2.90869 ( 0.21277 4.00000)
|
|
4.61208 0.89144 2.52649 0.00854 -0.00003 2.62949 ( 0.21283 4.00000)
|
|
4.65207 4.45721 7.58139 -0.00854 0.00003 2.62950 ( 0.21283 4.00000)
|
|
3.07885 10.69730 10.10826 -0.00624 0.00003 2.90867 ( 0.21277 4.00000)
|
|
3.09725 0.00000 5.05336 0.00627 -0.00000 2.90868 ( 0.21277 4.00000)
|
|
3.06805 3.56576 2.52649 0.00855 -0.00004 2.62949 ( 0.21283 4.00000)
|
|
3.10805 1.78289 7.58139 -0.00854 0.00002 2.62948 ( 0.21283 4.00000)
|
|
4.62287 2.67433 10.10826 -0.00627 0.00003 2.90866 ( 0.21277 4.00000)
|
|
4.64128 2.67433 5.05336 0.00626 -0.00001 2.90868 ( 0.21277 4.00000)
|
|
4.61208 6.24009 2.52649 0.00856 -0.00003 2.62950 ( 0.21283 4.00000)
|
|
4.65207 9.80586 7.58139 -0.00855 0.00003 2.62948 ( 0.21283 4.00000)
|
|
3.07885 5.34865 10.10826 -0.00625 0.00002 2.90866 ( 0.21277 4.00000)
|
|
3.09725 5.34865 5.05336 0.00626 -0.00000 2.90868 ( 0.21277 4.00000)
|
|
3.06805 8.91441 2.52649 0.00855 -0.00003 2.62949 ( 0.21283 4.00000)
|
|
3.10805 7.13154 7.58139 -0.00855 0.00002 2.62949 ( 0.21283 4.00000)
|
|
4.62287 8.02298 10.10826 -0.00626 0.00003 2.90867 ( 0.21277 4.00000)
|
|
4.64128 8.02298 5.05336 0.00626 -0.00001 2.90868 ( 0.21277 4.00000)
|
|
7.70013 0.89144 2.52649 0.00856 -0.00002 2.62951 ( 0.21283 4.00000)
|
|
7.74012 4.45721 7.58139 -0.00856 0.00003 2.62947 ( 0.21283 4.00000)
|
|
6.16690 10.69730 10.10826 -0.00626 0.00003 2.90867 ( 0.21277 4.00000)
|
|
6.18530 0.00000 5.05336 0.00627 0.00001 2.90869 ( 0.21277 4.00000)
|
|
6.15610 3.56576 2.52649 0.00855 -0.00004 2.62948 ( 0.21283 4.00000)
|
|
6.19610 1.78289 7.58139 -0.00854 0.00003 2.62949 ( 0.21283 4.00000)
|
|
7.71092 2.67433 10.10826 -0.00625 -0.00000 2.90867 ( 0.21277 4.00000)
|
|
7.72933 2.67433 5.05336 0.00626 -0.00001 2.90869 ( 0.21277 4.00000)
|
|
7.70013 6.24009 2.52649 0.00855 -0.00004 2.62948 ( 0.21283 4.00000)
|
|
7.74012 9.80586 7.58139 -0.00855 0.00005 2.62949 ( 0.21283 4.00000)
|
|
6.16690 5.34865 10.10826 -0.00628 0.00002 2.90868 ( 0.21277 4.00000)
|
|
6.18530 5.34865 5.05336 0.00627 0.00000 2.90869 ( 0.21277 4.00000)
|
|
6.15610 8.91441 2.52649 0.00856 -0.00004 2.62950 ( 0.21283 4.00000)
|
|
6.19610 7.13154 7.58139 -0.00856 0.00003 2.62949 ( 0.21283 4.00000)
|
|
7.71092 8.02298 10.10826 -0.00626 0.00002 2.90867 ( 0.21277 4.00000)
|
|
7.72933 8.02298 5.05336 0.00625 0.00000 2.90867 ( 0.21277 4.00000)
|
|
10.78818 0.89144 2.52649 0.00855 -0.00003 2.62949 ( 0.21283 4.00000)
|
|
10.82817 4.45721 7.58139 -0.00855 0.00002 2.62950 ( 0.21283 4.00000)
|
|
9.25495 10.69730 10.10826 -0.00626 0.00003 2.90866 ( 0.21277 4.00000)
|
|
9.27335 0.00000 5.05336 0.00627 0.00001 2.90869 ( 0.21277 4.00000)
|
|
9.24415 3.56576 2.52649 0.00856 -0.00002 2.62949 ( 0.21283 4.00000)
|
|
9.28415 1.78289 7.58139 -0.00855 0.00003 2.62948 ( 0.21283 4.00000)
|
|
10.79897 2.67433 10.10826 -0.00625 0.00003 2.90868 ( 0.21277 4.00000)
|
|
10.81738 2.67433 5.05336 0.00625 0.00001 2.90868 ( 0.21277 4.00000)
|
|
10.78818 6.24009 2.52649 0.00855 -0.00003 2.62951 ( 0.21283 4.00000)
|
|
10.82817 9.80586 7.58139 -0.00853 0.00003 2.62949 ( 0.21283 4.00000)
|
|
9.25495 5.34865 10.10826 -0.00625 0.00003 2.90867 ( 0.21277 4.00000)
|
|
9.27335 5.34865 5.05336 0.00627 -0.00001 2.90868 ( 0.21277 4.00000)
|
|
9.24415 8.91441 2.52649 0.00854 -0.00003 2.62947 ( 0.21283 4.00000)
|
|
9.28415 7.13154 7.58139 -0.00855 0.00002 2.62949 ( 0.21283 4.00000)
|
|
10.79897 8.02298 10.10826 -0.00625 0.00002 2.90868 ( 0.21277 4.00000)
|
|
10.81738 8.02298 5.05336 0.00628 -0.00000 2.90869 ( 0.21277 4.00000)
|
|
1.55039 0.89144 4.42750 -0.01149 0.00003 -2.73224 ( -0.08973 4.00000)
|
|
1.53766 4.45721 9.48240 0.01151 -0.00009 -2.73226 ( -0.08973 4.00000)
|
|
12.33233 10.69730 1.89353 0.00868 0.00008 -2.80316 ( -0.08957 4.00000)
|
|
0.01987 0.00000 6.94843 -0.00870 -0.00008 -2.80320 ( -0.08957 4.00000)
|
|
0.00636 3.56576 4.42750 -0.01147 0.00005 -2.73227 ( -0.08973 4.00000)
|
|
12.34584 1.78289 9.48240 0.01149 -0.00005 -2.73224 ( -0.08973 4.00000)
|
|
1.52415 2.67433 1.89353 0.00870 0.00007 -2.80319 ( -0.08957 4.00000)
|
|
1.56390 2.67433 6.94843 -0.00870 -0.00006 -2.80319 ( -0.08957 4.00000)
|
|
1.55039 6.24009 4.42750 -0.01150 0.00004 -2.73225 ( -0.08973 4.00000)
|
|
1.53766 9.80586 9.48240 0.01148 -0.00003 -2.73223 ( -0.08973 4.00000)
|
|
12.33233 5.34865 1.89353 0.00871 0.00008 -2.80317 ( -0.08957 4.00000)
|
|
0.01987 5.34865 6.94843 -0.00868 -0.00007 -2.80318 ( -0.08957 4.00000)
|
|
0.00636 8.91441 4.42750 -0.01150 0.00006 -2.73223 ( -0.08973 4.00000)
|
|
12.34584 7.13154 9.48240 0.01153 -0.00004 -2.73224 ( -0.08973 4.00000)
|
|
1.52415 8.02298 1.89353 0.00868 0.00008 -2.80319 ( -0.08957 4.00000)
|
|
1.56390 8.02298 6.94843 -0.00872 -0.00008 -2.80319 ( -0.08957 4.00000)
|
|
4.63844 0.89144 4.42750 -0.01148 0.00009 -2.73225 ( -0.08973 4.00000)
|
|
4.62571 4.45721 9.48240 0.01151 -0.00007 -2.73224 ( -0.08973 4.00000)
|
|
3.06818 10.69730 1.89353 0.00873 0.00007 -2.80315 ( -0.08957 4.00000)
|
|
3.10792 0.00000 6.94843 -0.00869 -0.00006 -2.80320 ( -0.08957 4.00000)
|
|
3.09441 3.56576 4.42750 -0.01151 0.00005 -2.73221 ( -0.08973 4.00000)
|
|
3.08169 1.78289 9.48240 0.01153 -0.00007 -2.73221 ( -0.08973 4.00000)
|
|
4.61220 2.67433 1.89353 0.00870 0.00009 -2.80316 ( -0.08957 4.00000)
|
|
4.65195 2.67433 6.94843 -0.00870 -0.00007 -2.80318 ( -0.08957 4.00000)
|
|
4.63844 6.24009 4.42750 -0.01148 0.00005 -2.73225 ( -0.08973 4.00000)
|
|
4.62571 9.80586 9.48240 0.01151 -0.00007 -2.73224 ( -0.08973 4.00000)
|
|
3.06818 5.34865 1.89353 0.00871 0.00007 -2.80319 ( -0.08957 4.00000)
|
|
3.10792 5.34865 6.94843 -0.00871 -0.00002 -2.80319 ( -0.08957 4.00000)
|
|
3.09441 8.91441 4.42750 -0.01148 0.00006 -2.73224 ( -0.08973 4.00000)
|
|
3.08169 7.13154 9.48240 0.01149 -0.00006 -2.73223 ( -0.08973 4.00000)
|
|
4.61220 8.02298 1.89353 0.00871 0.00007 -2.80319 ( -0.08957 4.00000)
|
|
4.65195 8.02298 6.94843 -0.00868 -0.00006 -2.80319 ( -0.08957 4.00000)
|
|
7.72649 0.89144 4.42750 -0.01149 0.00005 -2.73223 ( -0.08973 4.00000)
|
|
7.71376 4.45721 9.48240 0.01152 -0.00004 -2.73222 ( -0.08973 4.00000)
|
|
6.15623 10.69730 1.89353 0.00870 0.00007 -2.80318 ( -0.08957 4.00000)
|
|
6.19597 0.00000 6.94843 -0.00870 -0.00006 -2.80319 ( -0.08957 4.00000)
|
|
6.18246 3.56576 4.42750 -0.01149 0.00006 -2.73223 ( -0.08973 4.00000)
|
|
6.16974 1.78289 9.48240 0.01152 -0.00006 -2.73224 ( -0.08973 4.00000)
|
|
7.70025 2.67433 1.89353 0.00872 0.00004 -2.80319 ( -0.08957 4.00000)
|
|
7.74000 2.67433 6.94843 -0.00873 -0.00006 -2.80320 ( -0.08957 4.00000)
|
|
7.72649 6.24009 4.42750 -0.01150 0.00003 -2.73228 ( -0.08973 4.00000)
|
|
7.71376 9.80586 9.48240 0.01148 -0.00008 -2.73229 ( -0.08973 4.00000)
|
|
6.15623 5.34865 1.89353 0.00869 0.00008 -2.80318 ( -0.08957 4.00000)
|
|
6.19597 5.34865 6.94843 -0.00869 -0.00008 -2.80318 ( -0.08957 4.00000)
|
|
6.18246 8.91441 4.42750 -0.01148 0.00003 -2.73225 ( -0.08973 4.00000)
|
|
6.16974 7.13154 9.48240 0.01151 -0.00006 -2.73224 ( -0.08973 4.00000)
|
|
7.70025 8.02298 1.89353 0.00870 0.00008 -2.80317 ( -0.08957 4.00000)
|
|
7.74000 8.02298 6.94843 -0.00869 -0.00008 -2.80320 ( -0.08957 4.00000)
|
|
10.81454 0.89144 4.42750 -0.01151 0.00005 -2.73224 ( -0.08973 4.00000)
|
|
10.80181 4.45721 9.48240 0.01149 -0.00003 -2.73224 ( -0.08973 4.00000)
|
|
9.24428 10.69730 1.89353 0.00869 0.00007 -2.80321 ( -0.08957 4.00000)
|
|
9.28402 0.00000 6.94843 -0.00872 -0.00005 -2.80321 ( -0.08957 4.00000)
|
|
9.27051 3.56576 4.42750 -0.01146 0.00008 -2.73224 ( -0.08973 4.00000)
|
|
9.25779 1.78289 9.48240 0.01148 -0.00007 -2.73227 ( -0.08973 4.00000)
|
|
10.78830 2.67433 1.89353 0.00871 0.00006 -2.80317 ( -0.08957 4.00000)
|
|
10.82805 2.67433 6.94843 -0.00868 -0.00005 -2.80319 ( -0.08957 4.00000)
|
|
10.81454 6.24009 4.42750 -0.01149 0.00008 -2.73221 ( -0.08973 4.00000)
|
|
10.80181 9.80586 9.48240 0.01153 -0.00006 -2.73222 ( -0.08973 4.00000)
|
|
9.24428 5.34865 1.89353 0.00872 0.00006 -2.80315 ( -0.08957 4.00000)
|
|
9.28402 5.34865 6.94843 -0.00870 -0.00007 -2.80322 ( -0.08957 4.00000)
|
|
9.27051 8.91441 4.42750 -0.01149 0.00007 -2.73225 ( -0.08973 4.00000)
|
|
9.25779 7.13154 9.48240 0.01152 -0.00009 -2.73223 ( -0.08973 4.00000)
|
|
10.78830 8.02298 1.89353 0.00872 0.00009 -2.80317 ( -0.08957 4.00000)
|
|
10.82805 8.02298 6.94843 -0.00869 -0.00005 -2.80316 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00046 0.00038 0.08771
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007833 0.001555 -0.000009
|
|
0.001554 7.003468 -0.000011
|
|
-0.000012 0.000010 7.306111
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007833 0.001555 -0.000009
|
|
0.001554 7.003468 -0.000011
|
|
-0.000012 0.000010 7.306111
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00086 0.00033 0.00077 0.00053 0.06372 48.54039
|
|
y 0.00042 0.00015 0.00032 0.00007 48.55463 0.06428
|
|
z 43.44357 43.46415 -81.59421 -0.23452 -0.00007 -0.00021
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00001 0.00000 0.00001 0.00001 0.00076 0.58217
|
|
y 0.00001 0.00000 0.00000 0.00000 0.58234 0.00077
|
|
z 0.52104 0.52129 -0.97861 -0.00281 -0.00000 -0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.66938 0.00034 0.00500
|
|
2 0.00035 2.66909 -0.00009
|
|
3 0.00855 -0.00003 2.62879
|
|
ion 2
|
|
1 2.66939 0.00035 -0.00501
|
|
2 0.00035 2.66911 0.00007
|
|
3 -0.00856 0.00002 2.62880
|
|
ion 3
|
|
1 2.67689 0.00299 0.00040
|
|
2 0.00300 2.67669 0.00006
|
|
3 -0.00628 0.00001 2.90800
|
|
ion 4
|
|
1 2.67688 0.00299 -0.00039
|
|
2 0.00300 2.67669 -0.00005
|
|
3 0.00625 -0.00002 2.90801
|
|
ion 5
|
|
1 2.66939 0.00034 0.00500
|
|
2 0.00036 2.66908 -0.00007
|
|
3 0.00854 -0.00004 2.62881
|
|
ion 6
|
|
1 2.66937 0.00034 -0.00501
|
|
2 0.00036 2.66910 0.00007
|
|
3 -0.00856 0.00004 2.62880
|
|
ion 7
|
|
1 2.67689 0.00300 0.00038
|
|
2 0.00299 2.67670 0.00004
|
|
3 -0.00627 0.00002 2.90798
|
|
ion 8
|
|
1 2.67690 0.00299 -0.00041
|
|
2 0.00299 2.67671 -0.00005
|
|
3 0.00626 -0.00001 2.90799
|
|
ion 9
|
|
1 2.66940 0.00035 0.00501
|
|
2 0.00035 2.66909 -0.00007
|
|
3 0.00853 -0.00005 2.62880
|
|
ion 10
|
|
1 2.66938 0.00035 -0.00502
|
|
2 0.00035 2.66911 0.00008
|
|
3 -0.00858 0.00004 2.62879
|
|
ion 11
|
|
1 2.67690 0.00300 0.00039
|
|
2 0.00299 2.67669 0.00006
|
|
3 -0.00627 0.00003 2.90799
|
|
ion 12
|
|
1 2.67689 0.00300 -0.00039
|
|
2 0.00299 2.67669 -0.00006
|
|
3 0.00626 -0.00001 2.90798
|
|
ion 13
|
|
1 2.66939 0.00034 0.00500
|
|
2 0.00035 2.66909 -0.00008
|
|
3 0.00855 -0.00002 2.62882
|
|
ion 14
|
|
1 2.66937 0.00035 -0.00502
|
|
2 0.00033 2.66911 0.00007
|
|
3 -0.00854 0.00004 2.62881
|
|
ion 15
|
|
1 2.67690 0.00299 0.00039
|
|
2 0.00301 2.67670 0.00006
|
|
3 -0.00627 -0.00000 2.90798
|
|
ion 16
|
|
1 2.67690 0.00299 -0.00039
|
|
2 0.00298 2.67668 -0.00005
|
|
3 0.00625 0.00001 2.90800
|
|
ion 17
|
|
1 2.66939 0.00035 0.00501
|
|
2 0.00035 2.66907 -0.00008
|
|
3 0.00854 -0.00003 2.62880
|
|
ion 18
|
|
1 2.66938 0.00035 -0.00501
|
|
2 0.00035 2.66911 0.00008
|
|
3 -0.00854 0.00003 2.62882
|
|
ion 19
|
|
1 2.67690 0.00300 0.00040
|
|
2 0.00298 2.67669 0.00004
|
|
3 -0.00624 0.00003 2.90798
|
|
ion 20
|
|
1 2.67689 0.00299 -0.00040
|
|
2 0.00299 2.67669 -0.00005
|
|
3 0.00626 -0.00001 2.90799
|
|
ion 21
|
|
1 2.66939 0.00034 0.00501
|
|
2 0.00035 2.66909 -0.00007
|
|
3 0.00855 -0.00004 2.62880
|
|
ion 22
|
|
1 2.66939 0.00034 -0.00502
|
|
2 0.00034 2.66911 0.00008
|
|
3 -0.00854 0.00002 2.62880
|
|
ion 23
|
|
1 2.67690 0.00299 0.00040
|
|
2 0.00300 2.67670 0.00005
|
|
3 -0.00627 0.00002 2.90798
|
|
ion 24
|
|
1 2.67689 0.00299 -0.00039
|
|
2 0.00300 2.67670 -0.00005
|
|
3 0.00626 -0.00001 2.90799
|
|
ion 25
|
|
1 2.66939 0.00034 0.00499
|
|
2 0.00035 2.66908 -0.00008
|
|
3 0.00856 -0.00003 2.62882
|
|
ion 26
|
|
1 2.66938 0.00035 -0.00501
|
|
2 0.00036 2.66911 0.00007
|
|
3 -0.00855 0.00003 2.62879
|
|
ion 27
|
|
1 2.67689 0.00300 0.00038
|
|
2 0.00300 2.67669 0.00003
|
|
3 -0.00626 0.00001 2.90798
|
|
ion 28
|
|
1 2.67689 0.00299 -0.00040
|
|
2 0.00299 2.67672 -0.00004
|
|
3 0.00626 -0.00001 2.90800
|
|
ion 29
|
|
1 2.66940 0.00034 0.00502
|
|
2 0.00035 2.66907 -0.00009
|
|
3 0.00854 -0.00003 2.62880
|
|
ion 30
|
|
1 2.66938 0.00034 -0.00500
|
|
2 0.00034 2.66909 0.00007
|
|
3 -0.00855 0.00002 2.62881
|
|
ion 31
|
|
1 2.67689 0.00299 0.00039
|
|
2 0.00300 2.67670 0.00004
|
|
3 -0.00626 0.00003 2.90798
|
|
ion 32
|
|
1 2.67690 0.00300 -0.00039
|
|
2 0.00301 2.67671 -0.00005
|
|
3 0.00625 -0.00001 2.90800
|
|
ion 33
|
|
1 2.66939 0.00034 0.00500
|
|
2 0.00035 2.66909 -0.00006
|
|
3 0.00855 -0.00003 2.62882
|
|
ion 34
|
|
1 2.66937 0.00035 -0.00500
|
|
2 0.00034 2.66911 0.00008
|
|
3 -0.00856 0.00003 2.62878
|
|
ion 35
|
|
1 2.67690 0.00299 0.00040
|
|
2 0.00300 2.67670 0.00005
|
|
3 -0.00626 0.00003 2.90799
|
|
ion 36
|
|
1 2.67689 0.00299 -0.00040
|
|
2 0.00300 2.67670 -0.00005
|
|
3 0.00626 0.00000 2.90801
|
|
ion 37
|
|
1 2.66939 0.00034 0.00501
|
|
2 0.00035 2.66909 -0.00007
|
|
3 0.00855 -0.00004 2.62880
|
|
ion 38
|
|
1 2.66938 0.00035 -0.00502
|
|
2 0.00033 2.66911 0.00007
|
|
3 -0.00854 0.00002 2.62880
|
|
ion 39
|
|
1 2.67689 0.00300 0.00039
|
|
2 0.00300 2.67670 0.00006
|
|
3 -0.00625 -0.00001 2.90798
|
|
ion 40
|
|
1 2.67689 0.00300 -0.00040
|
|
2 0.00298 2.67669 -0.00005
|
|
3 0.00626 -0.00001 2.90800
|
|
ion 41
|
|
1 2.66938 0.00035 0.00502
|
|
2 0.00033 2.66908 -0.00010
|
|
3 0.00854 -0.00004 2.62880
|
|
ion 42
|
|
1 2.66939 0.00033 -0.00502
|
|
2 0.00035 2.66911 0.00007
|
|
3 -0.00855 0.00004 2.62880
|
|
ion 43
|
|
1 2.67691 0.00300 0.00041
|
|
2 0.00299 2.67670 0.00005
|
|
3 -0.00628 0.00002 2.90799
|
|
ion 44
|
|
1 2.67689 0.00298 -0.00039
|
|
2 0.00299 2.67668 -0.00005
|
|
3 0.00626 -0.00000 2.90800
|
|
ion 45
|
|
1 2.66938 0.00034 0.00500
|
|
2 0.00036 2.66908 -0.00006
|
|
3 0.00856 -0.00004 2.62882
|
|
ion 46
|
|
1 2.66938 0.00034 -0.00500
|
|
2 0.00036 2.66910 0.00008
|
|
3 -0.00856 0.00003 2.62881
|
|
ion 47
|
|
1 2.67688 0.00300 0.00039
|
|
2 0.00298 2.67669 0.00004
|
|
3 -0.00627 0.00001 2.90799
|
|
ion 48
|
|
1 2.67689 0.00298 -0.00040
|
|
2 0.00299 2.67671 -0.00006
|
|
3 0.00625 -0.00000 2.90798
|
|
ion 49
|
|
1 2.66938 0.00035 0.00501
|
|
2 0.00034 2.66908 -0.00008
|
|
3 0.00855 -0.00003 2.62880
|
|
ion 50
|
|
1 2.66938 0.00034 -0.00502
|
|
2 0.00036 2.66910 0.00008
|
|
3 -0.00855 0.00002 2.62881
|
|
ion 51
|
|
1 2.67691 0.00299 0.00039
|
|
2 0.00300 2.67668 0.00004
|
|
3 -0.00626 0.00003 2.90797
|
|
ion 52
|
|
1 2.67690 0.00300 -0.00039
|
|
2 0.00299 2.67670 -0.00004
|
|
3 0.00627 0.00000 2.90800
|
|
ion 53
|
|
1 2.66939 0.00035 0.00500
|
|
2 0.00035 2.66907 -0.00007
|
|
3 0.00856 -0.00002 2.62881
|
|
ion 54
|
|
1 2.66938 0.00034 -0.00501
|
|
2 0.00035 2.66909 0.00007
|
|
3 -0.00855 0.00002 2.62880
|
|
ion 55
|
|
1 2.67689 0.00300 0.00039
|
|
2 0.00300 2.67670 0.00004
|
|
3 -0.00625 0.00003 2.90799
|
|
ion 56
|
|
1 2.67689 0.00300 -0.00040
|
|
2 0.00299 2.67670 -0.00006
|
|
3 0.00625 0.00001 2.90800
|
|
ion 57
|
|
1 2.66938 0.00033 0.00500
|
|
2 0.00035 2.66908 -0.00006
|
|
3 0.00854 -0.00003 2.62883
|
|
ion 58
|
|
1 2.66938 0.00035 -0.00500
|
|
2 0.00034 2.66912 0.00009
|
|
3 -0.00854 0.00003 2.62881
|
|
ion 59
|
|
1 2.67689 0.00300 0.00040
|
|
2 0.00299 2.67671 0.00003
|
|
3 -0.00625 0.00003 2.90798
|
|
ion 60
|
|
1 2.67689 0.00299 -0.00040
|
|
2 0.00300 2.67670 -0.00006
|
|
3 0.00627 -0.00001 2.90800
|
|
ion 61
|
|
1 2.66940 0.00035 0.00502
|
|
2 0.00035 2.66908 -0.00007
|
|
3 0.00854 -0.00003 2.62878
|
|
ion 62
|
|
1 2.66939 0.00035 -0.00501
|
|
2 0.00034 2.66911 0.00008
|
|
3 -0.00855 0.00002 2.62880
|
|
ion 63
|
|
1 2.67689 0.00300 0.00038
|
|
2 0.00300 2.67670 0.00005
|
|
3 -0.00626 0.00002 2.90799
|
|
ion 64
|
|
1 2.67689 0.00300 -0.00039
|
|
2 0.00299 2.67670 -0.00005
|
|
3 0.00628 -0.00001 2.90800
|
|
ion 65
|
|
1 -2.69585 -0.00382 -0.00225
|
|
2 -0.00383 -2.69542 0.00011
|
|
3 -0.01150 0.00003 -2.73293
|
|
ion 66
|
|
1 -2.69585 -0.00385 0.00225
|
|
2 -0.00385 -2.69543 -0.00012
|
|
3 0.01151 -0.00009 -2.73294
|
|
ion 67
|
|
1 -2.65042 0.00048 -0.00314
|
|
2 0.00049 -2.65037 0.00015
|
|
3 0.00868 0.00007 -2.80385
|
|
ion 68
|
|
1 -2.65043 0.00052 0.00311
|
|
2 0.00053 -2.65039 -0.00014
|
|
3 -0.00870 -0.00008 -2.80388
|
|
ion 69
|
|
1 -2.69586 -0.00385 -0.00225
|
|
2 -0.00386 -2.69543 0.00013
|
|
3 -0.01147 0.00005 -2.73295
|
|
ion 70
|
|
1 -2.69585 -0.00385 0.00224
|
|
2 -0.00384 -2.69540 -0.00012
|
|
3 0.01149 -0.00005 -2.73293
|
|
ion 71
|
|
1 -2.65042 0.00050 -0.00311
|
|
2 0.00049 -2.65039 0.00014
|
|
3 0.00869 0.00006 -2.80388
|
|
ion 72
|
|
1 -2.65042 0.00053 0.00311
|
|
2 0.00049 -2.65038 -0.00018
|
|
3 -0.00871 -0.00007 -2.80387
|
|
ion 73
|
|
1 -2.69584 -0.00385 -0.00224
|
|
2 -0.00386 -2.69541 0.00014
|
|
3 -0.01150 0.00003 -2.73294
|
|
ion 74
|
|
1 -2.69587 -0.00384 0.00224
|
|
2 -0.00383 -2.69544 -0.00011
|
|
3 0.01148 -0.00003 -2.73292
|
|
ion 75
|
|
1 -2.65044 0.00050 -0.00310
|
|
2 0.00050 -2.65034 0.00016
|
|
3 0.00870 0.00007 -2.80385
|
|
ion 76
|
|
1 -2.65043 0.00052 0.00312
|
|
2 0.00047 -2.65039 -0.00015
|
|
3 -0.00868 -0.00008 -2.80387
|
|
ion 77
|
|
1 -2.69585 -0.00385 -0.00225
|
|
2 -0.00384 -2.69541 0.00012
|
|
3 -0.01150 0.00006 -2.73292
|
|
ion 78
|
|
1 -2.69586 -0.00384 0.00224
|
|
2 -0.00386 -2.69543 -0.00012
|
|
3 0.01152 -0.00004 -2.73292
|
|
ion 79
|
|
1 -2.65043 0.00050 -0.00313
|
|
2 0.00051 -2.65034 0.00013
|
|
3 0.00867 0.00008 -2.80387
|
|
ion 80
|
|
1 -2.65043 0.00053 0.00312
|
|
2 0.00051 -2.65038 -0.00015
|
|
3 -0.00873 -0.00008 -2.80387
|
|
ion 81
|
|
1 -2.69584 -0.00386 -0.00224
|
|
2 -0.00384 -2.69541 0.00011
|
|
3 -0.01148 0.00008 -2.73294
|
|
ion 82
|
|
1 -2.69586 -0.00383 0.00226
|
|
2 -0.00384 -2.69544 -0.00013
|
|
3 0.01151 -0.00008 -2.73292
|
|
ion 83
|
|
1 -2.65042 0.00050 -0.00311
|
|
2 0.00051 -2.65035 0.00015
|
|
3 0.00873 0.00007 -2.80384
|
|
ion 84
|
|
1 -2.65042 0.00052 0.00311
|
|
2 0.00050 -2.65038 -0.00015
|
|
3 -0.00869 -0.00006 -2.80388
|
|
ion 85
|
|
1 -2.69585 -0.00385 -0.00225
|
|
2 -0.00384 -2.69540 0.00009
|
|
3 -0.01151 0.00005 -2.73290
|
|
ion 86
|
|
1 -2.69586 -0.00386 0.00224
|
|
2 -0.00384 -2.69542 -0.00013
|
|
3 0.01153 -0.00007 -2.73289
|
|
ion 87
|
|
1 -2.65043 0.00051 -0.00311
|
|
2 0.00052 -2.65036 0.00014
|
|
3 0.00870 0.00009 -2.80385
|
|
ion 88
|
|
1 -2.65042 0.00051 0.00313
|
|
2 0.00052 -2.65036 -0.00017
|
|
3 -0.00870 -0.00007 -2.80386
|
|
ion 89
|
|
1 -2.69586 -0.00386 -0.00226
|
|
2 -0.00383 -2.69541 0.00013
|
|
3 -0.01149 0.00005 -2.73294
|
|
ion 90
|
|
1 -2.69585 -0.00386 0.00225
|
|
2 -0.00382 -2.69542 -0.00012
|
|
3 0.01150 -0.00007 -2.73293
|
|
ion 91
|
|
1 -2.65042 0.00050 -0.00311
|
|
2 0.00050 -2.65036 0.00015
|
|
3 0.00871 0.00006 -2.80387
|
|
ion 92
|
|
1 -2.65043 0.00052 0.00314
|
|
2 0.00050 -2.65038 -0.00015
|
|
3 -0.00871 -0.00002 -2.80387
|
|
ion 93
|
|
1 -2.69585 -0.00385 -0.00226
|
|
2 -0.00385 -2.69543 0.00013
|
|
3 -0.01148 0.00006 -2.73292
|
|
ion 94
|
|
1 -2.69586 -0.00387 0.00224
|
|
2 -0.00384 -2.69542 -0.00010
|
|
3 0.01148 -0.00007 -2.73291
|
|
ion 95
|
|
1 -2.65042 0.00050 -0.00312
|
|
2 0.00047 -2.65034 0.00018
|
|
3 0.00871 0.00006 -2.80387
|
|
ion 96
|
|
1 -2.65043 0.00050 0.00312
|
|
2 0.00051 -2.65038 -0.00016
|
|
3 -0.00869 -0.00006 -2.80388
|
|
ion 97
|
|
1 -2.69586 -0.00385 -0.00222
|
|
2 -0.00386 -2.69543 0.00015
|
|
3 -0.01150 0.00005 -2.73292
|
|
ion 98
|
|
1 -2.69586 -0.00385 0.00223
|
|
2 -0.00383 -2.69542 -0.00010
|
|
3 0.01152 -0.00004 -2.73291
|
|
ion 99
|
|
1 -2.65043 0.00049 -0.00310
|
|
2 0.00050 -2.65036 0.00015
|
|
3 0.00870 0.00007 -2.80387
|
|
ion 100
|
|
1 -2.65044 0.00052 0.00312
|
|
2 0.00049 -2.65038 -0.00016
|
|
3 -0.00870 -0.00006 -2.80387
|
|
ion 101
|
|
1 -2.69585 -0.00383 -0.00224
|
|
2 -0.00386 -2.69542 0.00012
|
|
3 -0.01150 0.00005 -2.73292
|
|
ion 102
|
|
1 -2.69585 -0.00386 0.00225
|
|
2 -0.00384 -2.69543 -0.00011
|
|
3 0.01152 -0.00006 -2.73292
|
|
ion 103
|
|
1 -2.65044 0.00049 -0.00309
|
|
2 0.00051 -2.65035 0.00017
|
|
3 0.00872 0.00004 -2.80387
|
|
ion 104
|
|
1 -2.65043 0.00051 0.00312
|
|
2 0.00051 -2.65038 -0.00015
|
|
3 -0.00873 -0.00007 -2.80389
|
|
ion 105
|
|
1 -2.69584 -0.00382 -0.00227
|
|
2 -0.00385 -2.69544 0.00010
|
|
3 -0.01150 0.00003 -2.73297
|
|
ion 106
|
|
1 -2.69587 -0.00385 0.00226
|
|
2 -0.00385 -2.69544 -0.00012
|
|
3 0.01148 -0.00008 -2.73297
|
|
ion 107
|
|
1 -2.65042 0.00050 -0.00313
|
|
2 0.00049 -2.65034 0.00014
|
|
3 0.00869 0.00008 -2.80387
|
|
ion 108
|
|
1 -2.65040 0.00052 0.00312
|
|
2 0.00053 -2.65038 -0.00013
|
|
3 -0.00870 -0.00009 -2.80387
|
|
ion 109
|
|
1 -2.69586 -0.00385 -0.00222
|
|
2 -0.00385 -2.69540 0.00013
|
|
3 -0.01148 0.00003 -2.73294
|
|
ion 110
|
|
1 -2.69585 -0.00385 0.00225
|
|
2 -0.00383 -2.69542 -0.00012
|
|
3 0.01150 -0.00006 -2.73293
|
|
ion 111
|
|
1 -2.65044 0.00050 -0.00311
|
|
2 0.00049 -2.65039 0.00014
|
|
3 0.00870 0.00008 -2.80386
|
|
ion 112
|
|
1 -2.65041 0.00053 0.00313
|
|
2 0.00050 -2.65041 -0.00018
|
|
3 -0.00869 -0.00008 -2.80388
|
|
ion 113
|
|
1 -2.69586 -0.00384 -0.00227
|
|
2 -0.00385 -2.69542 0.00013
|
|
3 -0.01151 0.00005 -2.73293
|
|
ion 114
|
|
1 -2.69586 -0.00388 0.00225
|
|
2 -0.00383 -2.69541 -0.00012
|
|
3 0.01149 -0.00004 -2.73292
|
|
ion 115
|
|
1 -2.65043 0.00048 -0.00310
|
|
2 0.00051 -2.65034 0.00018
|
|
3 0.00869 0.00007 -2.80390
|
|
ion 116
|
|
1 -2.65041 0.00052 0.00314
|
|
2 0.00050 -2.65039 -0.00014
|
|
3 -0.00872 -0.00006 -2.80389
|
|
ion 117
|
|
1 -2.69585 -0.00384 -0.00224
|
|
2 -0.00383 -2.69541 0.00012
|
|
3 -0.01147 0.00008 -2.73292
|
|
ion 118
|
|
1 -2.69586 -0.00385 0.00227
|
|
2 -0.00385 -2.69545 -0.00010
|
|
3 0.01148 -0.00007 -2.73296
|
|
ion 119
|
|
1 -2.65044 0.00050 -0.00314
|
|
2 0.00049 -2.65036 0.00017
|
|
3 0.00870 0.00006 -2.80385
|
|
ion 120
|
|
1 -2.65044 0.00053 0.00313
|
|
2 0.00050 -2.65040 -0.00014
|
|
3 -0.00869 -0.00006 -2.80387
|
|
ion 121
|
|
1 -2.69586 -0.00383 -0.00222
|
|
2 -0.00384 -2.69541 0.00011
|
|
3 -0.01150 0.00008 -2.73290
|
|
ion 122
|
|
1 -2.69585 -0.00382 0.00221
|
|
2 -0.00384 -2.69541 -0.00011
|
|
3 0.01152 -0.00007 -2.73290
|
|
ion 123
|
|
1 -2.65042 0.00047 -0.00311
|
|
2 0.00052 -2.65036 0.00014
|
|
3 0.00872 0.00006 -2.80384
|
|
ion 124
|
|
1 -2.65042 0.00053 0.00313
|
|
2 0.00051 -2.65039 -0.00016
|
|
3 -0.00871 -0.00007 -2.80390
|
|
ion 125
|
|
1 -2.69585 -0.00384 -0.00224
|
|
2 -0.00384 -2.69542 0.00011
|
|
3 -0.01149 0.00006 -2.73293
|
|
ion 126
|
|
1 -2.69583 -0.00385 0.00225
|
|
2 -0.00385 -2.69542 -0.00011
|
|
3 0.01152 -0.00009 -2.73291
|
|
ion 127
|
|
1 -2.65043 0.00050 -0.00313
|
|
2 0.00051 -2.65034 0.00015
|
|
3 0.00872 0.00008 -2.80385
|
|
ion 128
|
|
1 -2.65041 0.00050 0.00314
|
|
2 0.00051 -2.65038 -0.00016
|
|
3 -0.00869 -0.00005 -2.80384
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 9184.9832: real time 9216.5691
|
|
4ORBIT: cpu time 0.0000: real time 0.0000
|
|
|
|
total amount of memory used by VASP MPI-rank0 220748. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93327. kBytes
|
|
fftplans : 5705. kBytes
|
|
grid : 23210. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 68113. kBytes
|
|
|
|
|
|
|
|
General timing and accounting informations for this job:
|
|
========================================================
|
|
|
|
Total CPU time used (sec): 9198.036
|
|
User time (sec): 9153.509
|
|
System time (sec): 44.527
|
|
Elapsed time (sec): 9230.028
|
|
|
|
Maximum memory used (kb): 637832.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 2227071
|
|
Major page faults: 1
|
|
Voluntary context switches: 12909
|