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 18:20:21
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running 24 mpi-ranks, on 1 nodes
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distrk: each k-point on 24 cores, 1 groups
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distr: one band on NCORE= 1 cores, 24 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 0.125 0.083 0.250- 83 1.88 67 1.88 65 1.90 71 1.92 5 3.09 21 3.09 13 3.09 29 3.09
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17 3.09 49 3.09 4 3.09 20 3.09 8 3.09 3 3.09 19 3.09 7 3.09
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2 0.125 0.416 0.750- 72 1.87 66 1.90 92 1.91 76 1.91 6 3.09 14 3.09 22 3.09 30 3.09
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18 3.09 50 3.09 7 3.09 11 3.09 27 3.09 8 3.09 12 3.09 28 3.09
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3 0.000 0.999 1.000- 74 1.88 122 1.88 67 1.90 70 1.92 15 3.09 63 3.09 7 3.09 55 3.09
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19 3.09 51 3.09 6 3.09 10 3.09 58 3.09 1 3.09 49 3.09 13 3.09
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4 0.000 0.999 0.500- 77 1.86 68 1.90 65 1.90 113 1.90 16 3.09 64 3.09 8 3.09 56 3.09
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20 3.09 52 3.09 1 3.09 49 3.09 13 3.09 6 3.09 10 3.09 58 3.09
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5 0.000 0.333 0.250- 71 1.88 119 1.88 69 1.90 75 1.92 1 3.09 49 3.09 9 3.09 57 3.09
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21 3.09 53 3.09 8 3.09 56 3.09 12 3.09 7 3.09 55 3.09 11 3.09
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6 0.000 0.166 0.750- 68 1.87 70 1.90 72 1.91 120 1.91 2 3.09 10 3.09 50 3.09 58 3.09
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22 3.09 54 3.09 3 3.09 7 3.09 55 3.09 4 3.09 8 3.09 56 3.09
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7 0.125 0.249 1.000- 86 1.88 70 1.88 71 1.90 66 1.92 11 3.09 27 3.09 3 3.09 19 3.09
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23 3.09 55 3.09 2 3.09 6 3.09 22 3.09 5 3.09 21 3.09 1 3.09
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8 0.125 0.249 0.500- 65 1.86 72 1.90 85 1.90 69 1.90 12 3.09 28 3.09 4 3.09 20 3.09
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24 3.09 56 3.09 5 3.09 21 3.09 1 3.09 2 3.09 6 3.09 22 3.09
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9 0.125 0.583 0.250- 91 1.88 75 1.88 73 1.90 79 1.92 5 3.09 13 3.09 21 3.09 29 3.09
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25 3.09 57 3.09 12 3.09 28 3.09 16 3.09 11 3.09 27 3.09 15 3.09
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10 0.125 0.916 0.750- 80 1.87 74 1.90 84 1.91 68 1.91 6 3.09 14 3.09 22 3.09 30 3.09
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26 3.09 58 3.09 15 3.09 3 3.09 19 3.09 16 3.09 4 3.09 20 3.09
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11 0.000 0.499 1.000- 66 1.88 114 1.88 75 1.90 78 1.92 7 3.09 15 3.09 55 3.09 63 3.09
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27 3.09 59 3.09 14 3.09 2 3.09 50 3.09 9 3.09 57 3.09 5 3.09
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12 0.000 0.499 0.500- 69 1.86 76 1.90 73 1.90 121 1.90 8 3.09 16 3.09 56 3.09 64 3.09
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28 3.09 60 3.09 9 3.09 57 3.09 5 3.09 14 3.09 2 3.09 50 3.09
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13 0.000 0.833 0.250- 79 1.88 127 1.88 77 1.90 67 1.92 9 3.09 57 3.09 1 3.09 49 3.09
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29 3.09 61 3.09 16 3.09 64 3.09 4 3.09 15 3.09 63 3.09 3 3.09
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14 0.000 0.666 0.750- 76 1.87 78 1.90 80 1.91 128 1.91 2 3.09 10 3.09 50 3.09 58 3.09
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30 3.09 62 3.09 11 3.09 15 3.09 63 3.09 12 3.09 16 3.09 64 3.09
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15 0.125 0.749 1.000- 94 1.88 78 1.88 79 1.90 74 1.92 3 3.09 19 3.09 11 3.09 27 3.09
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31 3.09 63 3.09 10 3.09 14 3.09 30 3.09 13 3.09 29 3.09 9 3.09
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16 0.125 0.749 0.500- 73 1.86 80 1.90 93 1.90 77 1.90 4 3.09 20 3.09 12 3.09 28 3.09
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32 3.09 64 3.09 13 3.09 29 3.09 9 3.09 10 3.09 14 3.09 30 3.09
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17 0.375 0.083 0.250- 83 1.88 99 1.88 81 1.90 87 1.92 21 3.09 37 3.09 29 3.09 45 3.09
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1 3.09 33 3.09 20 3.09 36 3.09 24 3.09 35 3.09 19 3.09 23 3.09
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18 0.375 0.416 0.750- 88 1.87 82 1.90 92 1.91 108 1.91 22 3.09 30 3.09 38 3.09 46 3.09
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2 3.09 34 3.09 23 3.09 43 3.09 27 3.09 24 3.09 44 3.09 28 3.09
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19 0.250 0.999 1.000- 74 1.88 90 1.88 83 1.90 86 1.92 15 3.09 31 3.09 23 3.09 7 3.09
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3 3.09 35 3.09 22 3.09 10 3.09 26 3.09 17 3.09 1 3.09 29 3.09
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20 0.250 0.999 0.500- 93 1.86 84 1.90 65 1.90 81 1.90 16 3.09 32 3.09 24 3.09 8 3.09
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4 3.09 36 3.09 17 3.09 1 3.09 29 3.09 22 3.09 26 3.09 10 3.09
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21 0.250 0.333 0.250- 71 1.88 87 1.88 85 1.90 91 1.92 1 3.09 17 3.09 9 3.09 25 3.09
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5 3.09 37 3.09 8 3.09 24 3.09 28 3.09 7 3.09 23 3.09 27 3.09
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22 0.250 0.166 0.750- 84 1.87 86 1.90 72 1.91 88 1.91 2 3.09 10 3.09 18 3.09 26 3.09
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6 3.09 38 3.09 19 3.09 7 3.09 23 3.09 20 3.09 8 3.09 24 3.09
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23 0.375 0.249 1.000- 86 1.88 102 1.88 87 1.90 82 1.92 27 3.09 43 3.09 35 3.09 19 3.09
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39 3.09 7 3.09 18 3.09 22 3.09 38 3.09 37 3.09 21 3.09 17 3.09
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24 0.375 0.249 0.500- 81 1.86 88 1.90 85 1.90 101 1.90 28 3.09 44 3.09 36 3.09 20 3.09
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40 3.09 8 3.09 21 3.09 37 3.09 17 3.09 18 3.09 22 3.09 38 3.09
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25 0.375 0.583 0.250- 91 1.88 107 1.88 89 1.90 95 1.92 21 3.09 29 3.09 37 3.09 45 3.09
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41 3.09 9 3.09 44 3.09 28 3.09 32 3.09 27 3.09 43 3.09 31 3.09
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26 0.375 0.916 0.750- 96 1.87 90 1.90 84 1.91 100 1.91 22 3.09 30 3.09 38 3.09 46 3.09
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42 3.09 10 3.09 31 3.09 35 3.09 19 3.09 32 3.09 36 3.09 20 3.09
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27 0.250 0.499 1.000- 66 1.88 82 1.88 91 1.90 94 1.92 7 3.09 15 3.09 23 3.09 31 3.09
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11 3.09 43 3.09 30 3.09 2 3.09 18 3.09 25 3.09 9 3.09 21 3.09
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28 0.250 0.499 0.500- 85 1.86 92 1.90 89 1.90 73 1.90 8 3.09 16 3.09 24 3.09 32 3.09
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12 3.09 44 3.09 9 3.09 25 3.09 21 3.09 30 3.09 2 3.09 18 3.09
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29 0.250 0.833 0.250- 79 1.88 95 1.88 93 1.90 83 1.92 9 3.09 25 3.09 17 3.09 1 3.09
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13 3.09 45 3.09 32 3.09 16 3.09 20 3.09 15 3.09 31 3.09 19 3.09
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30 0.250 0.666 0.750- 92 1.87 94 1.90 80 1.91 96 1.91 2 3.09 10 3.09 18 3.09 26 3.09
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14 3.09 46 3.09 27 3.09 31 3.09 15 3.09 28 3.09 32 3.09 16 3.09
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31 0.375 0.749 1.000- 94 1.88 110 1.88 95 1.90 90 1.92 19 3.09 35 3.09 27 3.09 43 3.09
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15 3.09 47 3.09 26 3.09 46 3.09 30 3.09 29 3.09 45 3.09 25 3.09
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32 0.375 0.749 0.500- 89 1.86 96 1.90 93 1.90 109 1.90 20 3.09 36 3.09 28 3.09 44 3.09
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16 3.09 48 3.09 45 3.09 29 3.09 25 3.09 26 3.09 46 3.09 30 3.09
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33 0.625 0.083 0.250- 99 1.88 115 1.88 97 1.90 103 1.92 37 3.09 53 3.09 45 3.09 61 3.09
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17 3.09 49 3.09 36 3.09 52 3.09 40 3.09 51 3.09 35 3.09 39 3.09
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34 0.625 0.416 0.750- 104 1.87 98 1.90 108 1.91 124 1.91 38 3.09 46 3.09 54 3.09 62 3.09
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18 3.09 50 3.09 39 3.09 59 3.09 43 3.09 40 3.09 60 3.09 44 3.09
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35 0.500 0.999 1.000- 90 1.88 106 1.88 99 1.90 102 1.92 31 3.09 47 3.09 39 3.09 23 3.09
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19 3.09 51 3.09 38 3.09 26 3.09 42 3.09 33 3.09 17 3.09 45 3.09
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36 0.500 0.999 0.500- 109 1.86 100 1.90 81 1.90 97 1.90 32 3.09 48 3.09 40 3.09 24 3.09
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20 3.09 52 3.09 33 3.09 17 3.09 45 3.09 38 3.09 42 3.09 26 3.09
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37 0.500 0.333 0.250- 87 1.88 103 1.88 101 1.90 107 1.92 17 3.09 33 3.09 25 3.09 41 3.09
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21 3.09 53 3.09 24 3.09 40 3.09 44 3.09 23 3.09 39 3.09 43 3.09
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38 0.500 0.166 0.750- 100 1.87 102 1.90 88 1.91 104 1.91 18 3.09 26 3.09 34 3.09 42 3.09
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22 3.09 54 3.09 35 3.09 23 3.09 39 3.09 36 3.09 24 3.09 40 3.09
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39 0.625 0.249 1.000- 102 1.88 118 1.88 103 1.90 98 1.92 43 3.09 59 3.09 51 3.09 35 3.09
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55 3.09 23 3.09 34 3.09 38 3.09 54 3.09 53 3.09 37 3.09 33 3.09
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40 0.625 0.249 0.500- 97 1.86 104 1.90 101 1.90 117 1.90 44 3.09 60 3.09 52 3.09 36 3.09
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56 3.09 24 3.09 37 3.09 53 3.09 33 3.09 34 3.09 38 3.09 54 3.09
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41 0.625 0.583 0.250- 107 1.88 123 1.88 105 1.90 111 1.92 37 3.09 45 3.09 53 3.09 61 3.09
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57 3.09 25 3.09 60 3.09 44 3.09 48 3.09 43 3.09 59 3.09 47 3.09
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42 0.625 0.916 0.750- 112 1.87 106 1.90 100 1.91 116 1.91 38 3.09 46 3.09 54 3.09 62 3.09
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58 3.09 26 3.09 47 3.09 51 3.09 35 3.09 48 3.09 52 3.09 36 3.09
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43 0.500 0.499 1.000- 82 1.88 98 1.88 107 1.90 110 1.92 23 3.09 31 3.09 39 3.09 47 3.09
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27 3.09 59 3.09 46 3.09 18 3.09 34 3.09 41 3.09 25 3.09 37 3.09
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44 0.500 0.499 0.500- 101 1.86 108 1.90 105 1.90 89 1.90 24 3.09 32 3.09 40 3.09 48 3.09
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28 3.09 60 3.09 25 3.09 41 3.09 37 3.09 46 3.09 18 3.09 34 3.09
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45 0.500 0.833 0.250- 95 1.88 111 1.88 109 1.90 99 1.92 25 3.09 41 3.09 33 3.09 17 3.09
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29 3.09 61 3.09 48 3.09 32 3.09 36 3.09 31 3.09 47 3.09 35 3.09
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46 0.500 0.666 0.750- 108 1.87 110 1.90 96 1.91 112 1.91 18 3.09 26 3.09 34 3.09 42 3.09
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30 3.09 62 3.09 43 3.09 47 3.09 31 3.09 44 3.09 48 3.09 32 3.09
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47 0.625 0.749 1.000- 110 1.88 126 1.88 111 1.90 106 1.92 35 3.09 51 3.09 43 3.09 59 3.09
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31 3.09 63 3.09 42 3.09 62 3.09 46 3.09 45 3.09 61 3.09 41 3.09
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48 0.625 0.749 0.500- 105 1.86 112 1.90 109 1.90 125 1.90 36 3.09 52 3.09 44 3.09 60 3.09
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32 3.09 64 3.09 61 3.09 45 3.09 41 3.09 42 3.09 62 3.09 46 3.09
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49 0.875 0.083 0.250- 67 1.88 115 1.88 113 1.90 119 1.92 53 3.09 5 3.09 61 3.09 13 3.09
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1 3.09 33 3.09 52 3.09 4 3.09 56 3.09 51 3.09 3 3.09 55 3.09
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50 0.875 0.416 0.750- 120 1.87 114 1.90 76 1.91 124 1.91 54 3.09 62 3.09 6 3.09 14 3.09
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2 3.09 34 3.09 55 3.09 59 3.09 11 3.09 56 3.09 60 3.09 12 3.09
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51 0.750 0.999 1.000- 106 1.88 122 1.88 115 1.90 118 1.92 47 3.09 63 3.09 55 3.09 39 3.09
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35 3.09 3 3.09 54 3.09 58 3.09 42 3.09 33 3.09 49 3.09 61 3.09
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52 0.750 0.999 0.500- 125 1.86 116 1.90 97 1.90 113 1.90 48 3.09 64 3.09 56 3.09 40 3.09
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36 3.09 4 3.09 33 3.09 49 3.09 61 3.09 54 3.09 42 3.09 58 3.09
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53 0.750 0.333 0.250- 103 1.88 119 1.88 117 1.90 123 1.92 33 3.09 49 3.09 41 3.09 57 3.09
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37 3.09 5 3.09 56 3.09 40 3.09 60 3.09 55 3.09 39 3.09 59 3.09
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54 0.750 0.166 0.750- 116 1.87 118 1.90 104 1.91 120 1.91 34 3.09 42 3.09 50 3.09 58 3.09
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38 3.09 6 3.09 51 3.09 55 3.09 39 3.09 52 3.09 56 3.09 40 3.09
|
|
55 0.875 0.249 1.000- 70 1.88 118 1.88 119 1.90 114 1.92 59 3.09 11 3.09 51 3.09 3 3.09
|
|
7 3.09 39 3.09 50 3.09 54 3.09 6 3.09 53 3.09 5 3.09 49 3.09
|
|
56 0.875 0.249 0.500- 113 1.86 120 1.90 69 1.90 117 1.90 60 3.09 12 3.09 52 3.09 4 3.09
|
|
8 3.09 40 3.09 53 3.09 5 3.09 49 3.09 50 3.09 54 3.09 6 3.09
|
|
57 0.875 0.583 0.250- 75 1.88 123 1.88 121 1.90 127 1.92 53 3.09 61 3.09 5 3.09 13 3.09
|
|
9 3.09 41 3.09 60 3.09 12 3.09 64 3.09 59 3.09 11 3.09 63 3.09
|
|
58 0.875 0.916 0.750- 128 1.87 122 1.90 68 1.91 116 1.91 54 3.09 62 3.09 6 3.09 14 3.09
|
|
10 3.09 42 3.09 63 3.09 51 3.09 3 3.09 64 3.09 52 3.09 4 3.09
|
|
59 0.750 0.499 1.000- 98 1.88 114 1.88 123 1.90 126 1.92 39 3.09 47 3.09 55 3.09 63 3.09
|
|
43 3.09 11 3.09 62 3.09 50 3.09 34 3.09 41 3.09 57 3.09 53 3.09
|
|
60 0.750 0.499 0.500- 117 1.86 124 1.90 121 1.90 105 1.90 40 3.09 48 3.09 56 3.09 64 3.09
|
|
44 3.09 12 3.09 57 3.09 41 3.09 53 3.09 62 3.09 50 3.09 34 3.09
|
|
61 0.750 0.833 0.250- 111 1.88 127 1.88 125 1.90 115 1.92 41 3.09 57 3.09 49 3.09 33 3.09
|
|
45 3.09 13 3.09 48 3.09 64 3.09 52 3.09 63 3.09 47 3.09 51 3.09
|
|
62 0.750 0.666 0.750- 124 1.87 126 1.90 112 1.91 128 1.91 34 3.09 42 3.09 50 3.09 58 3.09
|
|
46 3.09 14 3.09 59 3.09 47 3.09 63 3.09 60 3.09 48 3.09 64 3.09
|
|
63 0.875 0.749 1.000- 78 1.88 126 1.88 127 1.90 122 1.92 51 3.09 3 3.09 59 3.09 11 3.09
|
|
15 3.09 47 3.09 58 3.09 62 3.09 14 3.09 61 3.09 13 3.09 57 3.09
|
|
64 0.875 0.749 0.500- 121 1.86 128 1.90 77 1.90 125 1.90 52 3.09 4 3.09 60 3.09 12 3.09
|
|
16 3.09 48 3.09 61 3.09 13 3.09 57 3.09 58 3.09 62 3.09 14 3.09
|
|
65 0.125 0.085 0.438- 8 1.86 1 1.90 4 1.90 20 1.90
|
|
66 0.125 0.418 0.938- 11 1.88 27 1.88 2 1.90 7 1.92
|
|
67 1.000 0.002 0.187- 49 1.88 1 1.88 3 1.90 13 1.92
|
|
68 1.000 0.002 0.687- 6 1.87 4 1.90 58 1.91 10 1.91
|
|
69 1.000 0.335 0.438- 12 1.86 5 1.90 56 1.90 8 1.90
|
|
70 1.000 0.168 0.938- 55 1.88 7 1.88 6 1.90 3 1.92
|
|
71 0.125 0.252 0.187- 5 1.88 21 1.88 7 1.90 1 1.92
|
|
72 0.125 0.252 0.687- 2 1.87 8 1.90 6 1.91 22 1.91
|
|
73 0.125 0.585 0.438- 16 1.86 9 1.90 12 1.90 28 1.90
|
|
74 0.125 0.918 0.938- 3 1.88 19 1.88 10 1.90 15 1.92
|
|
75 1.000 0.502 0.187- 57 1.88 9 1.88 11 1.90 5 1.92
|
|
76 1.000 0.502 0.687- 14 1.87 12 1.90 50 1.91 2 1.91
|
|
77 1.000 0.835 0.438- 4 1.86 13 1.90 64 1.90 16 1.90
|
|
78 1.000 0.668 0.938- 63 1.88 15 1.88 14 1.90 11 1.92
|
|
79 0.125 0.752 0.187- 13 1.88 29 1.88 15 1.90 9 1.92
|
|
80 0.125 0.752 0.687- 10 1.87 16 1.90 14 1.91 30 1.91
|
|
81 0.375 0.085 0.438- 24 1.86 17 1.90 20 1.90 36 1.90
|
|
82 0.375 0.418 0.938- 27 1.88 43 1.88 18 1.90 23 1.92
|
|
83 0.250 0.002 0.187- 1 1.88 17 1.88 19 1.90 29 1.92
|
|
84 0.250 0.002 0.687- 22 1.87 20 1.90 10 1.91 26 1.91
|
|
85 0.250 0.335 0.438- 28 1.86 21 1.90 24 1.90 8 1.90
|
|
86 0.250 0.168 0.938- 7 1.88 23 1.88 22 1.90 19 1.92
|
|
87 0.375 0.252 0.187- 21 1.88 37 1.88 23 1.90 17 1.92
|
|
88 0.375 0.252 0.687- 18 1.87 24 1.90 22 1.91 38 1.91
|
|
89 0.375 0.585 0.438- 32 1.86 25 1.90 28 1.90 44 1.90
|
|
90 0.375 0.918 0.938- 19 1.88 35 1.88 26 1.90 31 1.92
|
|
91 0.250 0.502 0.187- 9 1.88 25 1.88 27 1.90 21 1.92
|
|
92 0.250 0.502 0.687- 30 1.87 28 1.90 2 1.91 18 1.91
|
|
93 0.250 0.835 0.438- 20 1.86 29 1.90 16 1.90 32 1.90
|
|
94 0.250 0.668 0.938- 15 1.88 31 1.88 30 1.90 27 1.92
|
|
95 0.375 0.752 0.187- 29 1.88 45 1.88 31 1.90 25 1.92
|
|
96 0.375 0.752 0.687- 26 1.87 32 1.90 30 1.91 46 1.91
|
|
97 0.625 0.085 0.438- 40 1.86 33 1.90 36 1.90 52 1.90
|
|
98 0.625 0.418 0.938- 43 1.88 59 1.88 34 1.90 39 1.92
|
|
99 0.500 0.002 0.187- 17 1.88 33 1.88 35 1.90 45 1.92
|
|
100 0.500 0.002 0.687- 38 1.87 36 1.90 26 1.91 42 1.91
|
|
101 0.500 0.335 0.438- 44 1.86 37 1.90 40 1.90 24 1.90
|
|
102 0.500 0.168 0.938- 23 1.88 39 1.88 38 1.90 35 1.92
|
|
103 0.625 0.252 0.187- 37 1.88 53 1.88 39 1.90 33 1.92
|
|
104 0.625 0.252 0.687- 34 1.87 40 1.90 38 1.91 54 1.91
|
|
105 0.625 0.585 0.438- 48 1.86 41 1.90 44 1.90 60 1.90
|
|
106 0.625 0.918 0.938- 35 1.88 51 1.88 42 1.90 47 1.92
|
|
107 0.500 0.502 0.187- 25 1.88 41 1.88 43 1.90 37 1.92
|
|
108 0.500 0.502 0.687- 46 1.87 44 1.90 18 1.91 34 1.91
|
|
109 0.500 0.835 0.438- 36 1.86 45 1.90 32 1.90 48 1.90
|
|
110 0.500 0.668 0.938- 31 1.88 47 1.88 46 1.90 43 1.92
|
|
111 0.625 0.752 0.187- 45 1.88 61 1.88 47 1.90 41 1.92
|
|
112 0.625 0.752 0.687- 42 1.87 48 1.90 46 1.91 62 1.91
|
|
113 0.875 0.085 0.438- 56 1.86 49 1.90 52 1.90 4 1.90
|
|
114 0.875 0.418 0.938- 59 1.88 11 1.88 50 1.90 55 1.92
|
|
115 0.750 0.002 0.187- 33 1.88 49 1.88 51 1.90 61 1.92
|
|
116 0.750 0.002 0.687- 54 1.87 52 1.90 42 1.91 58 1.91
|
|
117 0.750 0.335 0.438- 60 1.86 53 1.90 56 1.90 40 1.90
|
|
118 0.750 0.168 0.938- 39 1.88 55 1.88 54 1.90 51 1.92
|
|
119 0.875 0.252 0.187- 53 1.88 5 1.88 55 1.90 49 1.92
|
|
120 0.875 0.252 0.687- 50 1.87 56 1.90 54 1.91 6 1.91
|
|
121 0.875 0.585 0.438- 64 1.86 57 1.90 60 1.90 12 1.90
|
|
122 0.875 0.918 0.938- 51 1.88 3 1.88 58 1.90 63 1.92
|
|
123 0.750 0.502 0.187- 41 1.88 57 1.88 59 1.90 53 1.92
|
|
124 0.750 0.502 0.687- 62 1.87 60 1.90 34 1.91 50 1.91
|
|
125 0.750 0.835 0.438- 52 1.86 61 1.90 48 1.90 64 1.90
|
|
126 0.750 0.668 0.938- 47 1.88 63 1.88 62 1.90 59 1.92
|
|
127 0.875 0.752 0.187- 61 1.88 13 1.88 63 1.90 57 1.92
|
|
128 0.875 0.752 0.687- 58 1.87 64 1.90 62 1.91 14 1.91
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.125000000 0.082538200 0.249906000
|
|
0.125000000 0.415871000 0.749905000
|
|
0.000000000 0.999230671 0.999847817
|
|
0.000000000 0.999230931 0.499848000
|
|
0.000000000 0.332538000 0.249906000
|
|
0.000000000 0.165871000 0.749905000
|
|
0.125000000 0.249231000 0.999847817
|
|
0.125000000 0.249231000 0.499848000
|
|
0.125000000 0.582538000 0.249906000
|
|
0.125000000 0.915871000 0.749905000
|
|
0.000000000 0.499231000 0.999847817
|
|
0.000000000 0.499231000 0.499848000
|
|
0.000000000 0.832538000 0.249906000
|
|
0.000000000 0.665871000 0.749905000
|
|
0.125000000 0.749231000 0.999847817
|
|
0.125000000 0.749231000 0.499848000
|
|
0.375000000 0.082538200 0.249906000
|
|
0.375000000 0.415871000 0.749905000
|
|
0.250000000 0.999230671 0.999847817
|
|
0.250000000 0.999230931 0.499848000
|
|
0.250000000 0.332538000 0.249906000
|
|
0.250000000 0.165871000 0.749905000
|
|
0.375000000 0.249231000 0.999847817
|
|
0.375000000 0.249231000 0.499848000
|
|
0.375000000 0.582538000 0.249906000
|
|
0.375000000 0.915871000 0.749905000
|
|
0.250000000 0.499231000 0.999847817
|
|
0.250000000 0.499231000 0.499848000
|
|
0.250000000 0.832538000 0.249906000
|
|
0.250000000 0.665871000 0.749905000
|
|
0.375000000 0.749231000 0.999847817
|
|
0.375000000 0.749231000 0.499848000
|
|
0.625000000 0.082538200 0.249906000
|
|
0.625000000 0.415871000 0.749905000
|
|
0.500000000 0.999230671 0.999847817
|
|
0.500000000 0.999230931 0.499848000
|
|
0.500000000 0.332538000 0.249906000
|
|
0.500000000 0.165871000 0.749905000
|
|
0.625000000 0.249231000 0.999847817
|
|
0.625000000 0.249231000 0.499848000
|
|
0.625000000 0.582538000 0.249906000
|
|
0.625000000 0.915871000 0.749905000
|
|
0.500000000 0.499231000 0.999847817
|
|
0.500000000 0.499231000 0.499848000
|
|
0.500000000 0.832538000 0.249906000
|
|
0.500000000 0.665871000 0.749905000
|
|
0.625000000 0.749231000 0.999847817
|
|
0.625000000 0.749231000 0.499848000
|
|
0.875000000 0.082538200 0.249906000
|
|
0.875000000 0.415871000 0.749905000
|
|
0.750000000 0.999230671 0.999847817
|
|
0.750000000 0.999230931 0.499848000
|
|
0.750000000 0.332538000 0.249906000
|
|
0.750000000 0.165871000 0.749905000
|
|
0.875000000 0.249231000 0.999847817
|
|
0.875000000 0.249231000 0.499848000
|
|
0.875000000 0.582538000 0.249906000
|
|
0.875000000 0.915871000 0.749905000
|
|
0.750000000 0.499231000 0.999847817
|
|
0.750000000 0.499231000 0.499848000
|
|
0.750000000 0.832538000 0.249906000
|
|
0.750000000 0.665871000 0.749905000
|
|
0.875000000 0.749231000 0.999847817
|
|
0.875000000 0.749231000 0.499848000
|
|
0.125000000 0.085122200 0.437940000
|
|
0.125000000 0.418455000 0.937941000
|
|
1.000000000 0.001869620 0.187295000
|
|
1.000000000 0.001869640 0.687296000
|
|
1.000000000 0.335122000 0.437940000
|
|
1.000000000 0.168455000 0.937941000
|
|
0.125000000 0.251870000 0.187295000
|
|
0.125000000 0.251870000 0.687296000
|
|
0.125000000 0.585122000 0.437940000
|
|
0.125000000 0.918455000 0.937941000
|
|
1.000000000 0.501870000 0.187295000
|
|
1.000000000 0.501870000 0.687296000
|
|
1.000000000 0.835122000 0.437940000
|
|
1.000000000 0.668455000 0.937941000
|
|
0.125000000 0.751870000 0.187295000
|
|
0.125000000 0.751870000 0.687296000
|
|
0.375000000 0.085122200 0.437940000
|
|
0.375000000 0.418455000 0.937941000
|
|
0.250000000 0.001869620 0.187295000
|
|
0.250000000 0.001869640 0.687296000
|
|
0.250000000 0.335122000 0.437940000
|
|
0.250000000 0.168455000 0.937941000
|
|
0.375000000 0.251870000 0.187295000
|
|
0.375000000 0.251870000 0.687296000
|
|
0.375000000 0.585122000 0.437940000
|
|
0.375000000 0.918455000 0.937941000
|
|
0.250000000 0.501870000 0.187295000
|
|
0.250000000 0.501870000 0.687296000
|
|
0.250000000 0.835122000 0.437940000
|
|
0.250000000 0.668455000 0.937941000
|
|
0.375000000 0.751870000 0.187295000
|
|
0.375000000 0.751870000 0.687296000
|
|
0.625000000 0.085122200 0.437940000
|
|
0.625000000 0.418455000 0.937941000
|
|
0.500000000 0.001869620 0.187295000
|
|
0.500000000 0.001869640 0.687296000
|
|
0.500000000 0.335122000 0.437940000
|
|
0.500000000 0.168455000 0.937941000
|
|
0.625000000 0.251870000 0.187295000
|
|
0.625000000 0.251870000 0.687296000
|
|
0.625000000 0.585122000 0.437940000
|
|
0.625000000 0.918455000 0.937941000
|
|
0.500000000 0.501870000 0.187295000
|
|
0.500000000 0.501870000 0.687296000
|
|
0.500000000 0.835122000 0.437940000
|
|
0.500000000 0.668455000 0.937941000
|
|
0.625000000 0.751870000 0.187295000
|
|
0.625000000 0.751870000 0.687296000
|
|
0.875000000 0.085122200 0.437940000
|
|
0.875000000 0.418455000 0.937941000
|
|
0.750000000 0.001869620 0.187295000
|
|
0.750000000 0.001869640 0.687296000
|
|
0.750000000 0.335122000 0.437940000
|
|
0.750000000 0.168455000 0.937941000
|
|
0.875000000 0.251870000 0.187295000
|
|
0.875000000 0.251870000 0.687296000
|
|
0.875000000 0.585122000 0.437940000
|
|
0.875000000 0.918455000 0.937941000
|
|
0.750000000 0.501870000 0.187295000
|
|
0.750000000 0.501870000 0.687296000
|
|
0.750000000 0.835122000 0.437940000
|
|
0.750000000 0.668455000 0.937941000
|
|
0.875000000 0.751870000 0.187295000
|
|
0.875000000 0.751870000 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)
|
|
0.12500000 0.08253820 0.24990600
|
|
0.12500000 0.41587100 0.74990500
|
|
0.00000000 0.99923067 0.99984782
|
|
0.00000000 0.99923093 0.49984800
|
|
0.00000000 0.33253800 0.24990600
|
|
0.00000000 0.16587100 0.74990500
|
|
0.12500000 0.24923100 0.99984782
|
|
0.12500000 0.24923100 0.49984800
|
|
0.12500000 0.58253800 0.24990600
|
|
0.12500000 0.91587100 0.74990500
|
|
0.00000000 0.49923100 0.99984782
|
|
0.00000000 0.49923100 0.49984800
|
|
0.00000000 0.83253800 0.24990600
|
|
0.00000000 0.66587100 0.74990500
|
|
0.12500000 0.74923100 0.99984782
|
|
0.12500000 0.74923100 0.49984800
|
|
0.37500000 0.08253820 0.24990600
|
|
0.37500000 0.41587100 0.74990500
|
|
0.25000000 0.99923067 0.99984782
|
|
0.25000000 0.99923093 0.49984800
|
|
0.25000000 0.33253800 0.24990600
|
|
0.25000000 0.16587100 0.74990500
|
|
0.37500000 0.24923100 0.99984782
|
|
0.37500000 0.24923100 0.49984800
|
|
0.37500000 0.58253800 0.24990600
|
|
0.37500000 0.91587100 0.74990500
|
|
0.25000000 0.49923100 0.99984782
|
|
0.25000000 0.49923100 0.49984800
|
|
0.25000000 0.83253800 0.24990600
|
|
0.25000000 0.66587100 0.74990500
|
|
0.37500000 0.74923100 0.99984782
|
|
0.37500000 0.74923100 0.49984800
|
|
0.62500000 0.08253820 0.24990600
|
|
0.62500000 0.41587100 0.74990500
|
|
0.50000000 0.99923067 0.99984782
|
|
0.50000000 0.99923093 0.49984800
|
|
0.50000000 0.33253800 0.24990600
|
|
0.50000000 0.16587100 0.74990500
|
|
0.62500000 0.24923100 0.99984782
|
|
0.62500000 0.24923100 0.49984800
|
|
0.62500000 0.58253800 0.24990600
|
|
0.62500000 0.91587100 0.74990500
|
|
0.50000000 0.49923100 0.99984782
|
|
0.50000000 0.49923100 0.49984800
|
|
0.50000000 0.83253800 0.24990600
|
|
0.50000000 0.66587100 0.74990500
|
|
0.62500000 0.74923100 0.99984782
|
|
0.62500000 0.74923100 0.49984800
|
|
0.87500000 0.08253820 0.24990600
|
|
0.87500000 0.41587100 0.74990500
|
|
0.75000000 0.99923067 0.99984782
|
|
0.75000000 0.99923093 0.49984800
|
|
0.75000000 0.33253800 0.24990600
|
|
0.75000000 0.16587100 0.74990500
|
|
0.87500000 0.24923100 0.99984782
|
|
0.87500000 0.24923100 0.49984800
|
|
0.87500000 0.58253800 0.24990600
|
|
0.87500000 0.91587100 0.74990500
|
|
0.75000000 0.49923100 0.99984782
|
|
0.75000000 0.49923100 0.49984800
|
|
0.75000000 0.83253800 0.24990600
|
|
0.75000000 0.66587100 0.74990500
|
|
0.87500000 0.74923100 0.99984782
|
|
0.87500000 0.74923100 0.49984800
|
|
0.12500000 0.08512220 0.43794000
|
|
0.12500000 0.41845500 0.93794100
|
|
1.00000000 0.00186962 0.18729500
|
|
1.00000000 0.00186964 0.68729600
|
|
1.00000000 0.33512200 0.43794000
|
|
1.00000000 0.16845500 0.93794100
|
|
0.12500000 0.25187000 0.18729500
|
|
0.12500000 0.25187000 0.68729600
|
|
0.12500000 0.58512200 0.43794000
|
|
0.12500000 0.91845500 0.93794100
|
|
1.00000000 0.50187000 0.18729500
|
|
1.00000000 0.50187000 0.68729600
|
|
1.00000000 0.83512200 0.43794000
|
|
1.00000000 0.66845500 0.93794100
|
|
0.12500000 0.75187000 0.18729500
|
|
0.12500000 0.75187000 0.68729600
|
|
0.37500000 0.08512220 0.43794000
|
|
0.37500000 0.41845500 0.93794100
|
|
0.25000000 0.00186962 0.18729500
|
|
0.25000000 0.00186964 0.68729600
|
|
0.25000000 0.33512200 0.43794000
|
|
0.25000000 0.16845500 0.93794100
|
|
0.37500000 0.25187000 0.18729500
|
|
0.37500000 0.25187000 0.68729600
|
|
0.37500000 0.58512200 0.43794000
|
|
0.37500000 0.91845500 0.93794100
|
|
0.25000000 0.50187000 0.18729500
|
|
0.25000000 0.50187000 0.68729600
|
|
0.25000000 0.83512200 0.43794000
|
|
0.25000000 0.66845500 0.93794100
|
|
0.37500000 0.75187000 0.18729500
|
|
0.37500000 0.75187000 0.68729600
|
|
0.62500000 0.08512220 0.43794000
|
|
0.62500000 0.41845500 0.93794100
|
|
0.50000000 0.00186962 0.18729500
|
|
0.50000000 0.00186964 0.68729600
|
|
0.50000000 0.33512200 0.43794000
|
|
0.50000000 0.16845500 0.93794100
|
|
0.62500000 0.25187000 0.18729500
|
|
0.62500000 0.25187000 0.68729600
|
|
0.62500000 0.58512200 0.43794000
|
|
0.62500000 0.91845500 0.93794100
|
|
0.50000000 0.50187000 0.18729500
|
|
0.50000000 0.50187000 0.68729600
|
|
0.50000000 0.83512200 0.43794000
|
|
0.50000000 0.66845500 0.93794100
|
|
0.62500000 0.75187000 0.18729500
|
|
0.62500000 0.75187000 0.68729600
|
|
0.87500000 0.08512220 0.43794000
|
|
0.87500000 0.41845500 0.93794100
|
|
0.75000000 0.00186962 0.18729500
|
|
0.75000000 0.00186964 0.68729600
|
|
0.75000000 0.33512200 0.43794000
|
|
0.75000000 0.16845500 0.93794100
|
|
0.87500000 0.25187000 0.18729500
|
|
0.87500000 0.25187000 0.68729600
|
|
0.87500000 0.58512200 0.43794000
|
|
0.87500000 0.91845500 0.93794100
|
|
0.75000000 0.50187000 0.18729500
|
|
0.75000000 0.50187000 0.68729600
|
|
0.75000000 0.83512200 0.43794000
|
|
0.75000000 0.66845500 0.93794100
|
|
0.87500000 0.75187000 0.18729500
|
|
0.87500000 0.75187000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.54402500 0.88293589 2.52649968
|
|
1.54402500 4.44869685 7.58138957
|
|
0.00000000 10.68907026 10.10826146
|
|
0.00000000 10.68907304 5.05336331
|
|
0.00000000 3.55725875 2.52649968
|
|
0.00000000 1.77437185 7.58138957
|
|
1.54402500 2.66609878 10.10826146
|
|
1.54402500 2.66609878 5.05336331
|
|
1.54402500 6.23158375 2.52649968
|
|
1.54402500 9.79734685 7.58138957
|
|
0.00000000 5.34042378 10.10826146
|
|
0.00000000 5.34042378 5.05336331
|
|
0.00000000 8.90590875 2.52649968
|
|
0.00000000 7.12302185 7.58138957
|
|
1.54402500 8.01474878 10.10826146
|
|
1.54402500 8.01474878 5.05336331
|
|
4.63207500 0.88293589 2.52649968
|
|
4.63207500 4.44869685 7.58138957
|
|
3.08805000 10.68907026 10.10826146
|
|
3.08805000 10.68907304 5.05336331
|
|
3.08805000 3.55725875 2.52649968
|
|
3.08805000 1.77437185 7.58138957
|
|
4.63207500 2.66609878 10.10826146
|
|
4.63207500 2.66609878 5.05336331
|
|
4.63207500 6.23158375 2.52649968
|
|
4.63207500 9.79734685 7.58138957
|
|
3.08805000 5.34042378 10.10826146
|
|
3.08805000 5.34042378 5.05336331
|
|
3.08805000 8.90590875 2.52649968
|
|
3.08805000 7.12302185 7.58138957
|
|
4.63207500 8.01474878 10.10826146
|
|
4.63207500 8.01474878 5.05336331
|
|
7.72012500 0.88293589 2.52649968
|
|
7.72012500 4.44869685 7.58138957
|
|
6.17610000 10.68907026 10.10826146
|
|
6.17610000 10.68907304 5.05336331
|
|
6.17610000 3.55725875 2.52649968
|
|
6.17610000 1.77437185 7.58138957
|
|
7.72012500 2.66609878 10.10826146
|
|
7.72012500 2.66609878 5.05336331
|
|
7.72012500 6.23158375 2.52649968
|
|
7.72012500 9.79734685 7.58138957
|
|
6.17610000 5.34042378 10.10826146
|
|
6.17610000 5.34042378 5.05336331
|
|
6.17610000 8.90590875 2.52649968
|
|
6.17610000 7.12302185 7.58138957
|
|
7.72012500 8.01474878 10.10826146
|
|
7.72012500 8.01474878 5.05336331
|
|
10.80817500 0.88293589 2.52649968
|
|
10.80817500 4.44869685 7.58138957
|
|
9.26415000 10.68907026 10.10826146
|
|
9.26415000 10.68907304 5.05336331
|
|
9.26415000 3.55725875 2.52649968
|
|
9.26415000 1.77437185 7.58138957
|
|
10.80817500 2.66609878 10.10826146
|
|
10.80817500 2.66609878 5.05336331
|
|
10.80817500 6.23158375 2.52649968
|
|
10.80817500 9.79734685 7.58138957
|
|
9.26415000 5.34042378 10.10826146
|
|
9.26415000 5.34042378 5.05336331
|
|
9.26415000 8.90590875 2.52649968
|
|
9.26415000 7.12302185 7.58138957
|
|
10.80817500 8.01474878 10.10826146
|
|
10.80817500 8.01474878 5.05336331
|
|
1.54402500 0.91057771 4.42748581
|
|
1.54402500 4.47633867 9.48239592
|
|
12.35220000 0.01999989 1.89351499
|
|
12.35220000 0.02000010 6.94842510
|
|
12.35220000 3.58490057 4.42748581
|
|
12.35220000 1.80201367 9.48239592
|
|
1.54402500 2.69432895 1.89351499
|
|
1.54402500 2.69432895 6.94842510
|
|
1.54402500 6.25922557 4.42748581
|
|
1.54402500 9.82498867 9.48239592
|
|
12.35220000 5.36865395 1.89351499
|
|
12.35220000 5.36865395 6.94842510
|
|
12.35220000 8.93355057 4.42748581
|
|
12.35220000 7.15066367 9.48239592
|
|
1.54402500 8.04297895 1.89351499
|
|
1.54402500 8.04297895 6.94842510
|
|
4.63207500 0.91057771 4.42748581
|
|
4.63207500 4.47633867 9.48239592
|
|
3.08805000 0.01999989 1.89351499
|
|
3.08805000 0.02000010 6.94842510
|
|
3.08805000 3.58490057 4.42748581
|
|
3.08805000 1.80201367 9.48239592
|
|
4.63207500 2.69432895 1.89351499
|
|
4.63207500 2.69432895 6.94842510
|
|
4.63207500 6.25922557 4.42748581
|
|
4.63207500 9.82498867 9.48239592
|
|
3.08805000 5.36865395 1.89351499
|
|
3.08805000 5.36865395 6.94842510
|
|
3.08805000 8.93355057 4.42748581
|
|
3.08805000 7.15066367 9.48239592
|
|
4.63207500 8.04297895 1.89351499
|
|
4.63207500 8.04297895 6.94842510
|
|
7.72012500 0.91057771 4.42748581
|
|
7.72012500 4.47633867 9.48239592
|
|
6.17610000 0.01999989 1.89351499
|
|
6.17610000 0.02000010 6.94842510
|
|
6.17610000 3.58490057 4.42748581
|
|
6.17610000 1.80201367 9.48239592
|
|
7.72012500 2.69432895 1.89351499
|
|
7.72012500 2.69432895 6.94842510
|
|
7.72012500 6.25922557 4.42748581
|
|
7.72012500 9.82498867 9.48239592
|
|
6.17610000 5.36865395 1.89351499
|
|
6.17610000 5.36865395 6.94842510
|
|
6.17610000 8.93355057 4.42748581
|
|
6.17610000 7.15066367 9.48239592
|
|
7.72012500 8.04297895 1.89351499
|
|
7.72012500 8.04297895 6.94842510
|
|
10.80817500 0.91057771 4.42748581
|
|
10.80817500 4.47633867 9.48239592
|
|
9.26415000 0.01999989 1.89351499
|
|
9.26415000 0.02000010 6.94842510
|
|
9.26415000 3.58490057 4.42748581
|
|
9.26415000 1.80201367 9.48239592
|
|
10.80817500 2.69432895 1.89351499
|
|
10.80817500 2.69432895 6.94842510
|
|
10.80817500 6.25922557 4.42748581
|
|
10.80817500 9.82498867 9.48239592
|
|
9.26415000 5.36865395 1.89351499
|
|
9.26415000 5.36865395 6.94842510
|
|
9.26415000 8.93355057 4.42748581
|
|
9.26415000 7.15066367 9.48239592
|
|
10.80817500 8.04297895 1.89351499
|
|
10.80817500 8.04297895 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 233942. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93358. kBytes
|
|
fftplans : 6383. kBytes
|
|
grid : 24330. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 79478. kBytes
|
|
|
|
INWAV: cpu time 3.7985: real time 5.0405
|
|
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 560 (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 0.0048: real time 0.0075
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0834: real time 0.0951
|
|
SETDIJ: cpu time 0.0097: real time 0.0178
|
|
EDDAV: cpu time 65.1188: real time 65.5810
|
|
DOS: cpu time 0.0068: real time 0.0140
|
|
CHARGE: cpu time 1.1707: real time 1.1754
|
|
MIXING: cpu time 0.0059: real time 0.0069
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.3954: real time 66.8901
|
|
|
|
eigenvalue-minimisations : 10776
|
|
total energy-change (2. order) :-0.9495854E+03 (-0.1119812E+03)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -8.0188219 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35025E+01 rms(broyden)= 0.35023E+01
|
|
rms(prec ) = 0.35292E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.13787146
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.01470517
|
|
PAW double counting = 85655.31546322 -84576.63251462
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1107.51823587
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -949.58535939 eV
|
|
|
|
energy without entropy = -949.58535939 energy(sigma->0) = -949.58535939
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0764: real time 0.0768
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 66.3012: real time 66.6442
|
|
DOS: cpu time 0.0047: real time 0.0048
|
|
CHARGE: cpu time 1.1753: real time 1.1803
|
|
MIXING: cpu time 0.0045: real time 0.0064
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.5700: real time 67.9202
|
|
|
|
eigenvalue-minimisations : 10968
|
|
total energy-change (2. order) :-0.1444847E+02 (-0.1567859E+02)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8148336 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21208E+01 rms(broyden)= 0.21208E+01
|
|
rms(prec ) = 0.21381E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 0.7336
|
|
0.7336
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2042.05113908
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.90970708
|
|
PAW double counting = 82728.55365714 -81649.71965907
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1077.93697911
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.03383238 eV
|
|
|
|
energy without entropy = -964.03383238 energy(sigma->0) = -964.03383238
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0748: real time 0.0754
|
|
SETDIJ: cpu time 0.0079: real time 0.0080
|
|
EDDAV: cpu time 68.1660: real time 68.5344
|
|
DOS: cpu time 0.0048: real time 0.0047
|
|
CHARGE: cpu time 1.1751: real time 1.1802
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.4322: real time 69.8063
|
|
|
|
eigenvalue-minimisations : 11256
|
|
total energy-change (2. order) : 0.5930013E-01 (-0.3777150E+00)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8242808 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.15245E+01 rms(broyden)= 0.15245E+01
|
|
rms(prec ) = 0.15329E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7750
|
|
1.0065 2.5436
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2050.16559624
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.51197699
|
|
PAW double counting = 77562.88507138 -76484.23977883
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1085.69717201
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.97453225 eV
|
|
|
|
energy without entropy = -963.97453225 energy(sigma->0) = -963.97453225
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0763: real time 0.0766
|
|
SETDIJ: cpu time 0.0079: real time 0.0080
|
|
EDDAV: cpu time 68.5298: real time 68.8722
|
|
DOS: cpu time 0.0052: real time 0.0052
|
|
CHARGE: cpu time 1.1744: real time 1.1790
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.7966: real time 70.1441
|
|
|
|
eigenvalue-minimisations : 11304
|
|
total energy-change (2. order) : 0.1842888E+00 (-0.1137804E+00)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.9249577 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.82363E-01 rms(broyden)= 0.82327E-01
|
|
rms(prec ) = 0.99597E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4781
|
|
2.4004 0.9576 1.0762
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2065.94479205
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.68278565
|
|
PAW double counting = 65836.58325323 -64758.43196742
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1100.98385470
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.79024345 eV
|
|
|
|
energy without entropy = -963.79024345 energy(sigma->0) = -963.79024345
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0751: real time 0.0756
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 66.9149: real time 67.3600
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1732: real time 1.1788
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.1794: real time 68.6306
|
|
|
|
eigenvalue-minimisations : 10992
|
|
total energy-change (2. order) : 0.1204354E-02 (-0.2604118E-01)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8983572 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.52129E-01 rms(broyden)= 0.52127E-01
|
|
rms(prec ) = 0.56500E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4689
|
|
2.2836 1.8522 0.9981 0.7415
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2060.05249108
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.23671420
|
|
PAW double counting = 66139.67129552 -65061.47533312
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1095.49415295
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78903909 eV
|
|
|
|
energy without entropy = -963.78903909 energy(sigma->0) = -963.78903909
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0764: real time 0.0768
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 68.7401: real time 69.0725
|
|
DOS: cpu time 0.0048: real time 0.0048
|
|
CHARGE: cpu time 1.1507: real time 1.1948
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.9834: real time 70.3604
|
|
|
|
eigenvalue-minimisations : 11328
|
|
total energy-change (2. order) : 0.2158348E-02 (-0.2525890E-02)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8712782 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26510E-01 rms(broyden)= 0.26504E-01
|
|
rms(prec ) = 0.28868E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3634
|
|
2.4247 1.5009 0.9896 0.9508 0.9508
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2057.20947266
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.01570046
|
|
PAW double counting = 66007.21419379 -64929.00239206
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1092.85846728
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78688075 eV
|
|
|
|
energy without entropy = -963.78688075 energy(sigma->0) = -963.78688075
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1076: real time 0.1082
|
|
SETDIJ: cpu time 0.0078: real time 0.0079
|
|
EDDAV: cpu time 67.1398: real time 67.4891
|
|
DOS: cpu time 0.0048: real time 0.0048
|
|
CHARGE: cpu time 1.1751: real time 1.1793
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.4385: real time 68.7926
|
|
|
|
eigenvalue-minimisations : 10992
|
|
total energy-change (2. order) : 0.5265139E-03 (-0.4350257E-03)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8808168 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10624E-01 rms(broyden)= 0.10624E-01
|
|
rms(prec ) = 0.11323E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4422
|
|
2.4467 2.1242 1.1000 1.1000 0.8600 1.0223
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.63086486
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12273359
|
|
PAW double counting = 65935.39686138 -64857.19010359
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.17839681
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78635423 eV
|
|
|
|
energy without entropy = -963.78635423 energy(sigma->0) = -963.78635423
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0769
|
|
SETDIJ: cpu time 0.0080: real time 0.0080
|
|
EDDAV: cpu time 68.5803: real time 69.0493
|
|
DOS: cpu time 0.0050: real time 0.0050
|
|
CHARGE: cpu time 1.1768: real time 1.1814
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.8495: real time 70.3239
|
|
|
|
eigenvalue-minimisations : 11304
|
|
total energy-change (2. order) : 0.6643109E-04 (-0.4801627E-04)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8832161 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38475E-02 rms(broyden)= 0.38470E-02
|
|
rms(prec ) = 0.40547E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4031
|
|
2.5027 1.7785 1.7785 1.0035 0.9094 0.9247 0.9247
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.85069434
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13841857
|
|
PAW double counting = 65914.69809947 -64836.48849271
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.37975876
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78628780 eV
|
|
|
|
energy without entropy = -963.78628780 energy(sigma->0) = -963.78628780
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0768: real time 0.0773
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 67.7553: real time 68.1334
|
|
DOS: cpu time 0.0048: real time 0.0048
|
|
CHARGE: cpu time 1.1723: real time 1.1777
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.0205: real time 69.4045
|
|
|
|
eigenvalue-minimisations : 11112
|
|
total energy-change (2. order) :-0.7371091E-05 (-0.7474479E-05)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8834931 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.25973E-02 rms(broyden)= 0.25973E-02
|
|
rms(prec ) = 0.28493E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3171
|
|
2.4988 1.8002 1.8002 0.9601 0.9601 1.0047 0.8980 0.6146
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.87035328
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13943522
|
|
PAW double counting = 65904.94313632 -64826.73403040
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.39889453
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629517 eV
|
|
|
|
energy without entropy = -963.78629517 energy(sigma->0) = -963.78629517
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0765
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 67.4106: real time 67.7435
|
|
DOS: cpu time 0.0011: real time 0.0095
|
|
CHARGE: cpu time 1.1694: real time 1.1767
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.6685: real time 69.0174
|
|
|
|
eigenvalue-minimisations : 11160
|
|
total energy-change (2. order) : 0.3806119E-05 (-0.8119683E-06)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8830979 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16503E-02 rms(broyden)= 0.16503E-02
|
|
rms(prec ) = 0.17894E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3714
|
|
2.4881 1.8664 1.8664 1.2017 1.2017 1.0071 0.9344 0.8882 0.8882
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.81221232
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13471433
|
|
PAW double counting = 65904.26284260 -64826.05337262
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.34511421
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629137 eV
|
|
|
|
energy without entropy = -963.78629137 energy(sigma->0) = -963.78629137
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0765: real time 0.0791
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 66.7258: real time 67.0882
|
|
DOS: cpu time 0.0048: real time 0.0048
|
|
CHARGE: cpu time 1.1768: real time 1.1825
|
|
MIXING: cpu time 0.0040: real time 0.0040
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.9957: real time 68.3665
|
|
|
|
eigenvalue-minimisations : 10968
|
|
total energy-change (2. order) : 0.5525799E-06 (-0.3363469E-06)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8827323 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.90887E-03 rms(broyden)= 0.90884E-03
|
|
rms(prec ) = 0.98848E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4336
|
|
2.6048 2.6048 1.8073 1.4012 1.0716 1.0716 0.9859 0.9457 0.9213 0.9213
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.77289085
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13148314
|
|
PAW double counting = 65902.82930347 -64824.61969065
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.30888163
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629081 eV
|
|
|
|
energy without entropy = -963.78629081 energy(sigma->0) = -963.78629081
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0760: real time 0.0769
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 67.5294: real time 67.8916
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1718: real time 1.1767
|
|
MIXING: cpu time 0.0038: real time 0.0040
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.7937: real time 69.1620
|
|
|
|
eigenvalue-minimisations : 11088
|
|
total energy-change (2. order) :-0.6929185E-06 (-0.5230799E-06)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8822818 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18681E-03 rms(broyden)= 0.18660E-03
|
|
rms(prec ) = 0.20187E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3371
|
|
2.5315 2.5315 1.9071 1.0538 1.0538 1.2172 0.9874 0.9348 0.9374 0.9374
|
|
0.6167
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.72316811
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12736689
|
|
PAW double counting = 65901.69472853 -64823.48471902
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26287776
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629151 eV
|
|
|
|
energy without entropy = -963.78629151 energy(sigma->0) = -963.78629151
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0762: real time 0.0770
|
|
SETDIJ: cpu time 0.0080: real time 0.0080
|
|
EDDAV: cpu time 66.1128: real time 66.4794
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1705: real time 1.1784
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.3760: real time 67.7513
|
|
|
|
eigenvalue-minimisations : 10800
|
|
total energy-change (2. order) : 0.1415028E-06 (-0.3631522E-07)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823072 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16161E-03 rms(broyden)= 0.16160E-03
|
|
rms(prec ) = 0.16692E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3834
|
|
2.5340 2.5340 1.8711 1.3261 1.3261 1.3083 0.9963 0.9963 0.9112 0.9112
|
|
0.9431 0.9431
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.72925838
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12785769
|
|
PAW double counting = 65901.89213082 -64823.68213782
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26849388
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629136 eV
|
|
|
|
energy without entropy = -963.78629136 energy(sigma->0) = -963.78629136
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0740: real time 0.0758
|
|
SETDIJ: cpu time 0.0079: real time 0.0080
|
|
EDDAV: cpu time 70.5459: real time 70.9819
|
|
DOS: cpu time 0.0048: real time 0.0048
|
|
CHARGE: cpu time 1.1772: real time 1.1830
|
|
MIXING: cpu time 0.0041: real time 0.0041
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.8140: real time 72.2576
|
|
|
|
eigenvalue-minimisations : 11712
|
|
total energy-change (2. order) : 0.3140303E-07 (-0.5714020E-09)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823223 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.67736E-04 rms(broyden)= 0.67735E-04
|
|
rms(prec ) = 0.75241E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4414
|
|
2.5840 2.4329 2.4329 1.8507 1.2841 1.2841 0.9937 0.9937 1.1817 1.0015
|
|
0.9187 0.8900 0.8900
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.73012337
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12797183
|
|
PAW double counting = 65902.70433256 -64824.49430534
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26921054
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629133 eV
|
|
|
|
energy without entropy = -963.78629133 energy(sigma->0) = -963.78629133
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0763: real time 0.0769
|
|
SETDIJ: cpu time 0.0080: real time 0.0080
|
|
EDDAV: cpu time 67.4757: real time 67.8649
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1764: real time 1.1807
|
|
MIXING: cpu time 0.0040: real time 0.0040
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.7453: real time 69.1394
|
|
|
|
eigenvalue-minimisations : 11040
|
|
total energy-change (2. order) : 0.1139488E-06 (-0.4988641E-08)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823689 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.68192E-04 rms(broyden)= 0.68188E-04
|
|
rms(prec ) = 0.69419E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3776
|
|
2.6846 2.4975 2.0094 2.0094 1.2844 1.2844 0.9752 0.9752 0.9552 0.9552
|
|
1.0027 0.9409 0.8565 0.8565
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.73533266
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12841546
|
|
PAW double counting = 65903.55017180 -64825.34011472
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27394647
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629122 eV
|
|
|
|
energy without entropy = -963.78629122 energy(sigma->0) = -963.78629122
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0764: real time 0.0770
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 64.5129: real time 64.8663
|
|
DOS: cpu time 0.0048: real time 0.0048
|
|
CHARGE: cpu time 1.1773: real time 1.1817
|
|
MIXING: cpu time 0.0043: real time 0.0043
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.7836: real time 66.1421
|
|
|
|
eigenvalue-minimisations : 10464
|
|
total energy-change (2. order) :-0.2466550E-07 (-0.2932885E-10)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823614 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37467E-04 rms(broyden)= 0.37467E-04
|
|
rms(prec ) = 0.38079E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3455
|
|
2.6811 2.4935 2.0504 2.0504 1.2442 1.2442 0.9663 0.9663 1.0183 1.0183
|
|
1.0047 0.9153 0.9153 0.8068 0.8068
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.73445020
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12833144
|
|
PAW double counting = 65903.29529642 -64825.08524801
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27315667
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629124 eV
|
|
|
|
energy without entropy = -963.78629124 energy(sigma->0) = -963.78629124
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0753: real time 0.0759
|
|
SETDIJ: cpu time 0.0081: real time 0.0081
|
|
EDDAV: cpu time 46.1160: real time 46.3591
|
|
DOS: cpu time 0.0056: real time 0.0056
|
|
CHARGE: cpu time 1.1775: real time 1.1826
|
|
MIXING: cpu time 0.0050: real time 0.0050
|
|
--------------------------------------------
|
|
LOOP: cpu time 47.3874: real time 47.6361
|
|
|
|
eigenvalue-minimisations : 6576
|
|
total energy-change (2. order) :-0.5187758E-08 ( 0.3600356E-09)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823582 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.17026E-04 rms(broyden)= 0.17026E-04
|
|
rms(prec ) = 0.17452E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3947
|
|
2.6974 2.5251 2.3212 1.9157 1.4948 1.4948 1.0090 1.0090 1.0918 1.0918
|
|
1.1108 1.0301 0.9037 0.9037 0.8842 0.8325
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.73429645
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12830999
|
|
PAW double counting = 65903.13609909 -64824.92605798
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27303167
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629125 eV
|
|
|
|
energy without entropy = -963.78629125 energy(sigma->0) = -963.78629125
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0762: real time 0.0767
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 45.7331: real time 45.9761
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1752: real time 1.1796
|
|
MIXING: cpu time 0.0044: real time 0.0044
|
|
--------------------------------------------
|
|
LOOP: cpu time 47.0017: real time 47.2496
|
|
|
|
eigenvalue-minimisations : 6552
|
|
total energy-change (2. order) :-0.2808520E-08 ( 0.3923044E-09)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823561 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.50814E-05 rms(broyden)= 0.50811E-05
|
|
rms(prec ) = 0.51957E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3772
|
|
2.7195 2.5291 2.2258 2.0480 1.5436 1.5436 0.9913 0.9913 1.1288 1.1288
|
|
1.0470 1.0470 0.9970 0.9551 0.8957 0.8957 0.7245
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.73418524
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12829613
|
|
PAW double counting = 65903.05048218 -64824.84044486
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27293809
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629125 eV
|
|
|
|
energy without entropy = -963.78629125 energy(sigma->0) = -963.78629125
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 19) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0777: real time 0.0782
|
|
SETDIJ: cpu time 0.0080: real time 0.0080
|
|
EDDAV: cpu time 44.7384: real time 44.9860
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
CHARGE: cpu time 1.1777: real time 1.1821
|
|
MIXING: cpu time 0.0047: real time 0.0047
|
|
--------------------------------------------
|
|
LOOP: cpu time 46.0114: real time 46.2639
|
|
|
|
eigenvalue-minimisations : 6336
|
|
total energy-change (2. order) :-0.1193257E-08 ( 0.2051205E-09)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823553 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.30241E-05 rms(broyden)= 0.30238E-05
|
|
rms(prec ) = 0.30676E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3535
|
|
2.7758 2.5269 2.1069 2.1069 1.5654 1.5654 1.0274 1.0274 1.1609 1.1609
|
|
1.0761 1.0761 0.9907 0.9611 0.8987 0.8987 0.7183 0.7183
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.73412666
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12829091
|
|
PAW double counting = 65903.03640795 -64824.82637125
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27288536
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629125 eV
|
|
|
|
energy without entropy = -963.78629125 energy(sigma->0) = -963.78629125
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 20) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0756: real time 0.0762
|
|
SETDIJ: cpu time 0.0079: real time 0.0079
|
|
EDDAV: cpu time 44.0502: real time 44.2708
|
|
DOS: cpu time 0.0051: real time 0.0051
|
|
CHARGE: cpu time 1.1696: real time 1.1770
|
|
MIXING: cpu time 0.0050: real time 0.0050
|
|
--------------------------------------------
|
|
LOOP: cpu time 45.3134: real time 45.5421
|
|
|
|
eigenvalue-minimisations : 6192
|
|
total energy-change (2. order) :-0.1178705E-08 ( 0.2471471E-09)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823546 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10983E-05 rms(broyden)= 0.10980E-05
|
|
rms(prec ) = 0.11916E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3590
|
|
2.7638 2.5627 2.2268 1.9538 1.4577 1.4577 1.4732 1.4732 0.9990 0.9990
|
|
1.1842 1.1842 0.9747 0.9747 0.9024 0.9024 0.8439 0.8439 0.6430
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.73408899
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12828703
|
|
PAW double counting = 65903.02176056 -64824.81172445
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27285215
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629125 eV
|
|
|
|
energy without entropy = -963.78629125 energy(sigma->0) = -963.78629125
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 21) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0761: real time 0.0768
|
|
SETDIJ: cpu time 0.0079: real time 0.0080
|
|
EDDAV: cpu time 42.3777: real time 42.5992
|
|
DOS: cpu time 0.0049: real time 0.0049
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.4666: real time 42.6888
|
|
|
|
eigenvalue-minimisations : 5856
|
|
total energy-change (2. order) : 0.7130438E-09 ( 0.2786540E-09)
|
|
number of electron 512.0000008 magnetization
|
|
augmentation part -7.8823546 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.20317510
|
|
-Hartree energ DENC = -2058.73410655
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12828778
|
|
PAW double counting = 65903.01243444 -64824.80239888
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27286951
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629125 eV
|
|
|
|
energy without entropy = -963.78629125 energy(sigma->0) = -963.78629125
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5184 2 -80.5184 3 -80.4759 4 -80.4761 5 -80.5184
|
|
6 -80.5184 7 -80.4759 8 -80.4761 9 -80.5184 10 -80.5184
|
|
11 -80.4759 12 -80.4761 13 -80.5183 14 -80.5184 15 -80.4759
|
|
16 -80.4761 17 -80.5184 18 -80.5184 19 -80.4759 20 -80.4761
|
|
21 -80.5184 22 -80.5184 23 -80.4759 24 -80.4761 25 -80.5184
|
|
26 -80.5184 27 -80.4759 28 -80.4761 29 -80.5183 30 -80.5184
|
|
31 -80.4759 32 -80.4761 33 -80.5184 34 -80.5184 35 -80.4759
|
|
36 -80.4761 37 -80.5184 38 -80.5184 39 -80.4759 40 -80.4761
|
|
41 -80.5184 42 -80.5184 43 -80.4759 44 -80.4761 45 -80.5183
|
|
46 -80.5184 47 -80.4759 48 -80.4761 49 -80.5184 50 -80.5184
|
|
51 -80.4759 52 -80.4761 53 -80.5184 54 -80.5184 55 -80.4759
|
|
56 -80.4761 57 -80.5184 58 -80.5184 59 -80.4759 60 -80.4761
|
|
61 -80.5183 62 -80.5184 63 -80.4759 64 -80.4761 65 -44.9022
|
|
66 -44.9021 67 -44.9634 68 -44.9635 69 -44.9022 70 -44.9021
|
|
71 -44.9634 72 -44.9635 73 -44.9022 74 -44.9021 75 -44.9634
|
|
76 -44.9635 77 -44.9022 78 -44.9021 79 -44.9634 80 -44.9635
|
|
81 -44.9022 82 -44.9021 83 -44.9634 84 -44.9635 85 -44.9022
|
|
86 -44.9021 87 -44.9634 88 -44.9635 89 -44.9022 90 -44.9021
|
|
91 -44.9634 92 -44.9635 93 -44.9022 94 -44.9021 95 -44.9634
|
|
96 -44.9635 97 -44.9022 98 -44.9021 99 -44.9634 100 -44.9635
|
|
101 -44.9022 102 -44.9021 103 -44.9634 104 -44.9635 105 -44.9022
|
|
106 -44.9021 107 -44.9634 108 -44.9635 109 -44.9022 110 -44.9021
|
|
111 -44.9634 112 -44.9635 113 -44.9022 114 -44.9021 115 -44.9634
|
|
116 -44.9635 117 -44.9022 118 -44.9021 119 -44.9634 120 -44.9635
|
|
121 -44.9022 122 -44.9021 123 -44.9634 124 -44.9635 125 -44.9022
|
|
126 -44.9021 127 -44.9634 128 -44.9635
|
|
|
|
|
|
|
|
E-fermi : 9.0252 XC(G=0): -11.3153 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0252011443
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3382 2.00000
|
|
2 -6.5399 2.00000
|
|
3 -6.5399 2.00000
|
|
4 -6.2803 2.00000
|
|
5 -6.2803 2.00000
|
|
6 -6.1699 2.00000
|
|
7 -6.1338 2.00000
|
|
8 -5.5221 2.00000
|
|
9 -5.5221 2.00000
|
|
10 -5.5221 2.00000
|
|
11 -5.5221 2.00000
|
|
12 -5.4029 2.00000
|
|
13 -5.4029 2.00000
|
|
14 -5.3622 2.00000
|
|
15 -5.3622 2.00000
|
|
16 -5.1571 2.00000
|
|
17 -5.1571 2.00000
|
|
18 -5.1135 2.00000
|
|
19 -5.1135 2.00000
|
|
20 -4.4511 2.00000
|
|
21 -4.4511 2.00000
|
|
22 -4.4510 2.00000
|
|
23 -4.4510 2.00000
|
|
24 -4.3996 2.00000
|
|
25 -4.3996 2.00000
|
|
26 -4.3996 2.00000
|
|
27 -4.3996 2.00000
|
|
28 -4.3563 2.00000
|
|
29 -4.3563 2.00000
|
|
30 -3.9537 2.00000
|
|
31 -3.9535 2.00000
|
|
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178 5.1769 2.00000
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179 5.2017 2.00000
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180 5.2229 2.00000
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181 5.2746 2.00000
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182 5.2771 2.00000
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183 5.2771 2.00000
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184 5.2815 2.00000
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|
185 5.3100 2.00000
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186 5.3169 2.00000
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|
187 5.3231 2.00000
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|
188 5.4287 2.00000
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|
189 5.4307 2.00000
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|
190 5.4362 2.00000
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191 5.5564 2.00000
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|
192 5.6104 2.00000
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|
193 5.6120 2.00000
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194 5.6825 2.00000
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195 5.7549 2.00000
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|
196 5.8089 2.00000
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|
197 5.8164 2.00000
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|
198 5.8394 2.00000
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|
199 5.9256 2.00000
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200 5.9297 2.00000
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|
201 5.9484 2.00000
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202 5.9677 2.00000
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|
203 5.9843 2.00000
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204 6.0438 2.00000
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205 6.0621 2.00000
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|
206 6.0651 2.00000
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207 6.0875 2.00000
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208 6.0883 2.00000
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209 6.1115 2.00000
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|
210 6.1210 2.00000
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211 6.1249 2.00000
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212 6.1317 2.00000
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|
213 6.1429 2.00000
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214 6.2145 2.00000
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|
215 6.2869 2.00000
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|
216 6.2975 2.00000
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|
217 6.3282 2.00000
|
|
218 6.3609 2.00000
|
|
219 6.4106 2.00000
|
|
220 6.4158 2.00000
|
|
221 6.4674 2.00000
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|
222 6.4856 2.00000
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|
223 6.4890 2.00000
|
|
224 6.5189 2.00000
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|
225 6.5380 2.00000
|
|
226 6.5442 2.00000
|
|
227 6.5445 2.00000
|
|
228 6.5784 2.00000
|
|
229 6.5791 2.00000
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|
230 6.5929 2.00000
|
|
231 6.6271 2.00000
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|
232 6.6290 2.00000
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|
233 6.6450 2.00000
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|
234 6.6925 2.00000
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|
235 6.6970 2.00000
|
|
236 6.7055 2.00000
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|
237 6.7695 2.00000
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|
238 6.7844 2.00000
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|
239 6.8413 2.00000
|
|
240 6.8660 2.00000
|
|
241 6.8989 2.00000
|
|
242 6.9573 2.00000
|
|
243 7.0414 2.00000
|
|
244 7.0501 2.00000
|
|
245 7.0615 2.00000
|
|
246 7.0784 2.00000
|
|
247 7.1848 2.00000
|
|
248 7.3101 2.00000
|
|
249 7.3390 2.00000
|
|
250 7.3956 2.00000
|
|
251 7.3984 2.00000
|
|
252 7.4818 2.00000
|
|
253 7.5429 2.00000
|
|
254 7.6304 2.00000
|
|
255 7.7085 2.00000
|
|
256 7.8444 2.00000
|
|
257 10.9252 0.00000
|
|
258 11.0618 0.00000
|
|
259 11.1473 0.00000
|
|
260 11.1513 0.00000
|
|
261 11.2823 0.00000
|
|
262 11.3111 0.00000
|
|
263 11.3422 0.00000
|
|
264 11.5306 0.00000
|
|
265 11.5466 0.00000
|
|
266 11.5924 0.00000
|
|
267 11.6206 0.00000
|
|
268 11.6468 0.00000
|
|
269 11.6629 0.00000
|
|
270 11.6704 0.00000
|
|
271 11.6937 0.00000
|
|
272 11.7656 0.00000
|
|
273 11.8080 0.00000
|
|
274 11.9058 0.00000
|
|
275 11.9192 0.00000
|
|
276 11.9745 0.00000
|
|
277 12.0268 0.00000
|
|
278 12.1075 0.00000
|
|
279 12.2389 0.00000
|
|
280 12.4212 0.00000
|
|
281 12.4496 0.00000
|
|
282 12.6537 0.00000
|
|
283 12.6900 0.00000
|
|
284 12.8077 0.00000
|
|
285 12.8805 0.00000
|
|
286 12.9538 0.00000
|
|
287 13.0082 0.00000
|
|
288 13.0168 0.00000
|
|
289 13.0428 0.00000
|
|
290 13.0749 0.00000
|
|
291 13.1091 0.00000
|
|
292 13.1202 0.00000
|
|
293 13.2066 0.00000
|
|
294 13.2204 0.00000
|
|
295 13.2573 0.00000
|
|
296 13.2636 0.00000
|
|
297 13.2895 0.00000
|
|
298 13.3243 0.00000
|
|
299 13.3385 0.00000
|
|
300 13.4869 0.00000
|
|
301 13.5624 0.00000
|
|
302 13.6053 0.00000
|
|
303 13.6799 0.00000
|
|
304 13.6861 0.00000
|
|
305 13.6888 0.00000
|
|
306 13.7009 0.00000
|
|
307 13.8081 0.00000
|
|
308 13.8167 0.00000
|
|
309 13.8443 0.00000
|
|
310 13.8910 0.00000
|
|
311 13.8995 0.00000
|
|
312 13.9040 0.00000
|
|
313 13.9044 0.00000
|
|
314 14.0369 0.00000
|
|
315 14.0430 0.00000
|
|
316 14.0460 0.00000
|
|
317 14.0792 0.00000
|
|
318 14.1269 0.00000
|
|
319 14.1425 0.00000
|
|
320 14.1557 0.00000
|
|
321 14.1688 0.00000
|
|
322 14.1778 0.00000
|
|
323 14.2245 0.00000
|
|
324 14.2250 0.00000
|
|
325 14.2865 0.00000
|
|
326 14.3095 0.00000
|
|
327 14.3362 0.00000
|
|
328 14.3607 0.00000
|
|
329 14.3932 0.00000
|
|
330 14.4795 0.00000
|
|
331 14.5525 0.00000
|
|
332 14.5784 0.00000
|
|
333 14.6371 0.00000
|
|
334 14.6649 0.00000
|
|
335 14.6701 0.00000
|
|
336 14.7158 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.219 -0.001 0.001 -0.000 -0.001 0.001 -0.000
|
|
25.219 35.187 -0.001 0.001 -0.000 -0.001 0.001 -0.000
|
|
-0.001 -0.001 4.122 0.000 0.000 7.679 0.000 0.000
|
|
0.001 0.001 0.000 4.122 0.000 0.000 7.679 0.000
|
|
-0.000 -0.000 0.000 0.000 4.122 0.000 0.000 7.680
|
|
-0.001 -0.001 7.679 0.000 0.000 14.317 0.000 0.000
|
|
0.001 0.001 0.000 7.679 0.000 0.000 14.317 0.000
|
|
-0.000 -0.000 0.000 0.000 7.680 0.000 0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.938 -3.579 -0.113 -0.045 -0.000 0.039 0.017 0.000
|
|
-3.579 1.754 0.056 0.025 0.000 -0.019 -0.009 -0.000
|
|
-0.113 0.056 3.829 0.077 -0.000 -1.032 -0.024 0.000
|
|
-0.045 0.025 0.077 3.911 -0.000 -0.024 -1.055 0.000
|
|
-0.000 0.000 -0.000 -0.000 4.059 0.000 0.000 -1.104
|
|
0.039 -0.019 -1.032 -0.024 0.000 0.293 0.008 -0.000
|
|
0.017 -0.009 -0.024 -1.055 0.000 0.008 0.300 -0.000
|
|
0.000 -0.000 0.000 0.000 -1.104 -0.000 -0.000 0.316
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.1767: real time 1.1816
|
|
FORLOC: cpu time 0.0625: real time 0.0627
|
|
FORNL : cpu time 23.6454: real time 23.7545
|
|
STRESS: cpu time 81.8264: real time 82.3126
|
|
FORCOR: cpu time 0.1281: real time 0.1297
|
|
FORHAR: cpu time 0.0738: real time 0.0748
|
|
MIXING: cpu time 0.0039: real time 0.0039
|
|
OFIELD: cpu time 0.0008: real time 0.0049
|
|
|
|
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 -6077.35794 -6077.50706 -6004.50590 -0.00000 121.46788 -0.00000
|
|
Hartree 672.00638 671.94954 714.77823 -0.00000 11.32411 0.00000
|
|
E(xc) -1819.59377 -1819.59998 -1817.93943 -0.00000 -0.74970 0.00000
|
|
Local -1293.33334 -1292.59653 -1400.33387 -0.00000 -126.00030 0.00000
|
|
n-local 2163.58359 2163.61896 2149.54313 -0.00000 18.58441 -0.00000
|
|
augment -367.32721 -367.31455 -366.65161 0.00000 -1.14159 -0.00000
|
|
Kinetic 6013.03035 6013.36114 6015.48169 0.00000 -14.36222 -0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 1.19778 2.10122 0.56195 0.00000 9.12259 -0.00000
|
|
in kB 1.43656 2.52012 0.67399 0.00000 10.94127 -0.00000
|
|
external pressure = 1.54 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
|
|
-.595E-06 -.155E+01 -.119E+01 -.465E-11 0.128E+01 0.941E+00 -.180E-06 0.794E+00 0.265E+00 0.754E-06 0.806E-06 0.156E-05
|
|
0.259E-07 -.172E+01 -.119E+01 -.405E-11 0.141E+01 0.943E+00 0.627E-07 0.875E+00 0.266E+00 -.569E-07 -.632E-07 -.112E-06
|
|
0.153E-06 -.147E+01 -.902E+00 0.157E-10 0.118E+01 0.973E+00 0.639E-07 0.791E+00 -.572E-01 -.232E-06 -.933E-06 -.150E-05
|
|
-.108E-07 -.162E+01 -.905E+00 0.140E-10 0.130E+01 0.976E+00 0.664E-07 0.865E+00 -.558E-01 -.544E-07 0.240E-10 0.118E-06
|
|
-.366E-07 -.156E+01 -.119E+01 0.145E-10 0.128E+01 0.941E+00 -.405E-08 0.794E+00 0.265E+00 0.190E-07 -.155E-06 0.772E-06
|
|
0.145E-07 -.172E+01 -.119E+01 0.149E-10 0.141E+01 0.943E+00 -.338E-07 0.875E+00 0.266E+00 0.647E-08 -.202E-06 -.118E-05
|
|
-.736E-06 -.147E+01 -.902E+00 -.598E-11 0.118E+01 0.973E+00 -.310E-06 0.791E+00 -.572E-01 0.983E-06 0.571E-06 -.193E-06
|
|
0.119E-06 -.162E+01 -.905E+00 -.271E-11 0.130E+01 0.976E+00 0.850E-07 0.865E+00 -.557E-01 -.202E-06 -.342E-06 0.744E-07
|
|
-.169E-06 -.156E+01 -.119E+01 -.459E-11 0.128E+01 0.941E+00 -.587E-07 0.794E+00 0.265E+00 0.214E-06 0.232E-06 0.122E-05
|
|
0.342E-06 -.172E+01 -.119E+01 -.408E-11 0.141E+01 0.943E+00 0.242E-06 0.875E+00 0.266E+00 -.523E-06 0.603E-07 -.147E-06
|
|
-.203E-06 -.147E+01 -.901E+00 0.162E-10 0.118E+01 0.973E+00 -.113E-06 0.791E+00 -.572E-01 0.284E-06 0.115E-06 -.621E-06
|
|
-.225E-06 -.162E+01 -.905E+00 0.138E-10 0.130E+01 0.976E+00 -.172E-06 0.865E+00 -.558E-01 0.371E-06 0.218E-06 -.113E-06
|
|
-.230E-07 -.155E+01 -.119E+01 0.145E-10 0.128E+01 0.941E+00 -.144E-07 0.794E+00 0.265E+00 0.414E-07 -.113E-05 0.134E-05
|
|
0.125E-08 -.172E+01 -.119E+01 0.150E-10 0.141E+01 0.943E+00 0.197E-08 0.875E+00 0.266E+00 0.158E-07 -.230E-06 -.825E-07
|
|
0.466E-07 -.147E+01 -.901E+00 -.608E-11 0.118E+01 0.973E+00 0.434E-07 0.791E+00 -.572E-01 -.646E-07 -.121E-06 -.384E-06
|
|
-.963E-07 -.162E+01 -.905E+00 -.273E-11 0.130E+01 0.976E+00 -.923E-07 0.865E+00 -.558E-01 0.196E-06 -.149E-06 -.680E-06
|
|
-.348E-06 -.155E+01 -.119E+01 -.320E-11 0.128E+01 0.941E+00 -.174E-06 0.794E+00 0.265E+00 0.493E-06 0.128E-07 0.749E-06
|
|
-.410E-08 -.172E+01 -.119E+01 -.269E-11 0.141E+01 0.943E+00 -.317E-08 0.875E+00 0.266E+00 -.630E-08 -.710E-07 0.119E-06
|
|
-.250E-06 -.147E+01 -.902E+00 -.359E-11 0.118E+01 0.973E+00 -.425E-07 0.791E+00 -.572E-01 0.332E-06 0.336E-07 -.830E-06
|
|
0.121E-06 -.162E+01 -.905E+00 -.233E-11 0.130E+01 0.976E+00 0.792E-07 0.865E+00 -.558E-01 -.178E-06 -.439E-06 -.680E-06
|
|
0.195E-06 -.156E+01 -.119E+01 -.291E-11 0.128E+01 0.941E+00 0.174E-07 0.794E+00 0.265E+00 -.165E-06 -.396E-07 0.385E-06
|
|
-.210E-07 -.172E+01 -.119E+01 -.286E-11 0.141E+01 0.943E+00 0.390E-07 0.875E+00 0.266E+00 -.973E-08 0.560E-06 0.107E-06
|
|
0.249E-07 -.147E+01 -.902E+00 -.466E-11 0.118E+01 0.973E+00 -.132E-07 0.791E+00 -.572E-01 0.148E-07 -.878E-08 -.600E-06
|
|
-.895E-07 -.162E+01 -.905E+00 -.280E-12 0.130E+01 0.976E+00 -.924E-07 0.865E+00 -.557E-01 0.154E-06 -.120E-06 -.172E-07
|
|
0.225E-06 -.156E+01 -.119E+01 -.287E-11 0.128E+01 0.941E+00 0.874E-07 0.794E+00 0.265E+00 -.289E-06 0.300E-06 0.102E-05
|
|
-.189E-06 -.172E+01 -.119E+01 -.298E-11 0.141E+01 0.943E+00 -.470E-07 0.875E+00 0.266E+00 0.215E-06 -.486E-06 0.805E-07
|
|
-.107E-07 -.147E+01 -.901E+00 -.360E-11 0.118E+01 0.973E+00 -.303E-07 0.791E+00 -.572E-01 0.535E-07 -.279E-06 -.546E-06
|
|
0.141E-06 -.162E+01 -.905E+00 -.242E-11 0.130E+01 0.976E+00 0.784E-07 0.865E+00 -.558E-01 -.197E-06 0.589E-06 -.285E-06
|
|
-.130E-06 -.155E+01 -.119E+01 -.284E-11 0.128E+01 0.941E+00 0.671E-08 0.794E+00 0.265E+00 0.143E-06 -.500E-06 0.132E-05
|
|
-.249E-06 -.172E+01 -.119E+01 -.291E-11 0.141E+01 0.943E+00 -.111E-06 0.875E+00 0.266E+00 0.328E-06 -.674E-08 -.274E-06
|
|
-.201E-06 -.147E+01 -.901E+00 -.533E-11 0.118E+01 0.973E+00 -.877E-07 0.791E+00 -.572E-01 0.272E-06 0.548E-08 -.447E-06
|
|
0.181E-06 -.162E+01 -.905E+00 -.748E-12 0.130E+01 0.976E+00 0.793E-07 0.865E+00 -.558E-01 -.250E-06 0.514E-07 -.307E-06
|
|
-.914E-07 -.155E+01 -.119E+01 -.313E-11 0.128E+01 0.941E+00 -.362E-07 0.794E+00 0.265E+00 0.109E-06 -.237E-06 0.673E-06
|
|
0.813E-07 -.172E+01 -.119E+01 -.277E-11 0.141E+01 0.943E+00 0.988E-07 0.875E+00 0.266E+00 -.182E-06 0.340E-06 0.484E-06
|
|
-.232E-06 -.147E+01 -.902E+00 -.362E-11 0.118E+01 0.973E+00 -.121E-06 0.791E+00 -.572E-01 0.333E-06 -.833E-07 -.430E-06
|
|
0.203E-07 -.162E+01 -.905E+00 -.194E-11 0.130E+01 0.976E+00 -.810E-07 0.865E+00 -.558E-01 0.504E-07 -.222E-06 -.556E-06
|
|
0.296E-07 -.156E+01 -.119E+01 -.283E-11 0.128E+01 0.941E+00 0.231E-07 0.794E+00 0.265E+00 -.150E-07 -.233E-06 0.773E-06
|
|
0.253E-06 -.172E+01 -.119E+01 -.280E-11 0.141E+01 0.943E+00 0.201E-06 0.875E+00 0.266E+00 -.401E-06 -.233E-07 0.360E-06
|
|
-.113E-06 -.147E+01 -.902E+00 -.445E-11 0.118E+01 0.973E+00 -.826E-07 0.791E+00 -.572E-01 0.162E-06 -.122E-06 -.680E-06
|
|
-.197E-06 -.162E+01 -.905E+00 -.538E-12 0.130E+01 0.976E+00 -.116E-06 0.865E+00 -.557E-01 0.299E-06 -.893E-07 -.870E-06
|
|
-.188E-06 -.156E+01 -.119E+01 -.287E-11 0.128E+01 0.941E+00 -.116E-06 0.794E+00 0.265E+00 0.260E-06 -.325E-06 0.122E-05
|
|
-.643E-07 -.172E+01 -.119E+01 -.295E-11 0.141E+01 0.943E+00 -.925E-07 0.875E+00 0.266E+00 0.144E-06 0.344E-06 0.588E-06
|
|
-.633E-07 -.147E+01 -.901E+00 -.361E-11 0.118E+01 0.973E+00 -.417E-07 0.791E+00 -.572E-01 0.849E-07 -.141E-06 -.930E-06
|
|
-.855E-07 -.162E+01 -.905E+00 -.201E-11 0.130E+01 0.976E+00 -.407E-07 0.865E+00 -.558E-01 0.878E-07 0.263E-06 -.331E-06
|
|
0.369E-06 -.155E+01 -.119E+01 -.278E-11 0.128E+01 0.941E+00 0.153E-06 0.794E+00 0.265E+00 -.473E-06 0.344E-06 0.987E-06
|
|
0.350E-06 -.172E+01 -.119E+01 -.286E-11 0.141E+01 0.943E+00 0.201E-06 0.875E+00 0.266E+00 -.513E-06 -.779E-07 0.149E-06
|
|
0.421E-08 -.147E+01 -.901E+00 -.503E-11 0.118E+01 0.973E+00 0.696E-08 0.791E+00 -.572E-01 -.216E-07 0.227E-06 -.103E-05
|
|
0.317E-06 -.162E+01 -.905E+00 -.107E-11 0.130E+01 0.976E+00 0.214E-06 0.865E+00 -.558E-01 -.501E-06 -.393E-06 -.613E-06
|
|
0.103E-05 -.155E+01 -.119E+01 -.394E-11 0.128E+01 0.941E+00 0.390E-06 0.794E+00 0.265E+00 -.136E-05 0.560E-06 0.139E-05
|
|
-.127E-06 -.172E+01 -.119E+01 -.397E-11 0.141E+01 0.943E+00 -.137E-06 0.875E+00 0.266E+00 0.248E-06 -.936E-07 -.321E-06
|
|
0.313E-06 -.147E+01 -.902E+00 -.297E-11 0.118E+01 0.973E+00 0.109E-06 0.791E+00 -.572E-01 -.428E-06 0.549E-07 -.516E-06
|
|
-.131E-06 -.162E+01 -.905E+00 -.286E-11 0.130E+01 0.976E+00 -.636E-07 0.865E+00 -.558E-01 0.185E-06 0.570E-06 -.223E-06
|
|
-.194E-06 -.156E+01 -.119E+01 -.285E-11 0.128E+01 0.941E+00 -.338E-07 0.794E+00 0.265E+00 0.164E-06 -.322E-07 0.967E-06
|
|
-.259E-06 -.172E+01 -.119E+01 -.288E-11 0.141E+01 0.943E+00 -.197E-06 0.875E+00 0.266E+00 0.406E-06 -.328E-06 0.349E-06
|
|
0.836E-06 -.147E+01 -.902E+00 -.461E-11 0.118E+01 0.973E+00 0.399E-06 0.791E+00 -.572E-01 -.116E-05 0.597E-07 -.144E-06
|
|
0.164E-06 -.162E+01 -.905E+00 -.409E-11 0.130E+01 0.976E+00 0.127E-06 0.865E+00 -.557E-01 -.248E-06 -.294E-06 -.264E-06
|
|
0.117E-06 -.156E+01 -.119E+01 -.457E-11 0.128E+01 0.941E+00 0.987E-07 0.794E+00 0.265E+00 -.183E-06 0.679E-07 0.752E-06
|
|
-.924E-07 -.172E+01 -.119E+01 -.399E-11 0.141E+01 0.943E+00 -.969E-07 0.875E+00 0.266E+00 0.163E-06 0.325E-06 -.258E-07
|
|
0.276E-06 -.147E+01 -.901E+00 -.293E-11 0.118E+01 0.973E+00 0.184E-06 0.791E+00 -.572E-01 -.420E-06 0.105E-07 -.415E-06
|
|
0.170E-06 -.162E+01 -.905E+00 -.296E-11 0.130E+01 0.976E+00 0.135E-06 0.865E+00 -.558E-01 -.258E-06 -.240E-06 -.635E-06
|
|
-.209E-06 -.155E+01 -.119E+01 -.285E-11 0.128E+01 0.941E+00 -.150E-06 0.794E+00 0.265E+00 0.286E-06 0.430E-06 0.438E-06
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-.135E-06 -.172E+01 -.119E+01 -.286E-11 0.141E+01 0.943E+00 -.657E-07 0.875E+00 0.266E+00 0.176E-06 -.209E-07 0.382E-06
|
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0.144E-06 -.147E+01 -.901E+00 -.472E-11 0.118E+01 0.973E+00 0.429E-07 0.791E+00 -.572E-01 -.185E-06 -.142E-08 -.540E-06
|
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-.402E-06 -.162E+01 -.905E+00 -.395E-11 0.130E+01 0.976E+00 -.200E-06 0.865E+00 -.558E-01 0.557E-06 -.129E-07 -.265E-06
|
|
0.126E-07 0.109E+01 0.104E+01 0.178E-11 -.134E+01 -.100E+01 0.746E-08 -.282E+00 -.591E-01 -.216E-07 -.397E-07 0.408E-06
|
|
-.202E-06 0.997E+00 0.104E+01 0.183E-11 -.122E+01 -.100E+01 -.227E-07 -.272E+00 -.592E-01 0.212E-06 0.110E-06 -.355E-06
|
|
0.137E-06 0.103E+01 0.602E+00 0.214E-10 -.123E+01 -.915E+00 0.278E-07 -.313E+00 0.299E+00 -.158E-06 -.494E-06 0.537E-06
|
|
0.828E-07 0.112E+01 0.604E+00 0.198E-10 -.136E+01 -.917E+00 0.126E-07 -.325E+00 0.298E+00 -.939E-07 -.582E-07 -.277E-06
|
|
0.279E-07 0.109E+01 0.104E+01 0.201E-10 -.134E+01 -.100E+01 0.103E-07 -.282E+00 -.591E-01 -.450E-07 -.195E-07 0.228E-06
|
|
0.601E-07 0.997E+00 0.104E+01 0.217E-10 -.122E+01 -.100E+01 -.489E-09 -.272E+00 -.592E-01 -.583E-07 -.273E-07 -.645E-06
|
|
-.246E-06 0.103E+01 0.602E+00 0.178E-11 -.123E+01 -.915E+00 -.246E-07 -.313E+00 0.299E+00 0.240E-06 0.269E-06 0.443E-06
|
|
0.180E-07 0.113E+01 0.603E+00 0.179E-11 -.136E+01 -.917E+00 -.823E-09 -.325E+00 0.298E+00 -.853E-08 0.539E-08 -.203E-06
|
|
-.846E-07 0.109E+01 0.104E+01 0.173E-11 -.134E+01 -.100E+01 -.281E-11 -.282E+00 -.591E-01 0.796E-07 0.165E-06 0.157E-06
|
|
0.309E-07 0.997E+00 0.104E+01 0.186E-11 -.122E+01 -.100E+01 -.156E-07 -.272E+00 -.592E-01 0.299E-07 -.223E-06 -.541E-06
|
|
-.457E-07 0.103E+01 0.602E+00 0.213E-10 -.123E+01 -.915E+00 -.647E-08 -.313E+00 0.299E+00 0.556E-07 -.198E-07 0.429E-06
|
|
-.120E-06 0.113E+01 0.603E+00 0.198E-10 -.136E+01 -.917E+00 -.139E-07 -.325E+00 0.298E+00 0.131E-06 -.533E-08 -.184E-06
|
|
-.154E-06 0.109E+01 0.104E+01 0.200E-10 -.134E+01 -.100E+01 -.287E-07 -.282E+00 -.591E-01 0.181E-06 -.131E-06 0.340E-06
|
|
0.339E-07 0.997E+00 0.104E+01 0.218E-10 -.122E+01 -.100E+01 0.812E-08 -.272E+00 -.592E-01 -.358E-07 0.613E-08 -.367E-06
|
|
-.125E-06 0.103E+01 0.602E+00 0.182E-11 -.123E+01 -.915E+00 -.275E-07 -.313E+00 0.299E+00 0.155E-06 -.336E-06 0.539E-06
|
|
0.122E-07 0.113E+01 0.604E+00 0.182E-11 -.136E+01 -.917E+00 0.267E-08 -.325E+00 0.298E+00 -.367E-08 -.131E-06 -.306E-06
|
|
-.546E-07 0.109E+01 0.104E+01 -.282E-11 -.134E+01 -.100E+01 -.103E-07 -.282E+00 -.591E-01 0.545E-07 -.136E-06 0.508E-07
|
|
0.252E-07 0.997E+00 0.104E+01 -.261E-11 -.122E+01 -.100E+01 -.170E-08 -.272E+00 -.592E-01 -.166E-07 -.439E-07 -.349E-06
|
|
-.324E-06 0.103E+01 0.602E+00 -.367E-11 -.123E+01 -.915E+00 -.480E-07 -.313E+00 0.299E+00 0.363E-06 -.217E-06 0.429E-06
|
|
0.537E-07 0.112E+01 0.604E+00 -.418E-11 -.136E+01 -.917E+00 0.610E-08 -.325E+00 0.298E+00 -.491E-07 -.139E-06 -.219E-06
|
|
0.755E-07 0.109E+01 0.104E+01 -.401E-11 -.134E+01 -.100E+01 0.668E-08 -.282E+00 -.591E-01 -.818E-07 0.602E-07 0.140E-06
|
|
-.254E-06 0.997E+00 0.104E+01 -.386E-11 -.122E+01 -.100E+01 -.244E-07 -.272E+00 -.592E-01 0.275E-06 0.242E-06 -.353E-06
|
|
-.590E-07 0.103E+01 0.602E+00 -.271E-11 -.123E+01 -.915E+00 0.140E-07 -.313E+00 0.299E+00 0.468E-07 -.993E-07 0.154E-06
|
|
0.784E-07 0.113E+01 0.603E+00 -.276E-11 -.136E+01 -.917E+00 0.162E-07 -.325E+00 0.298E+00 -.884E-07 0.693E-07 0.495E-07
|
|
0.110E-06 0.109E+01 0.104E+01 -.283E-11 -.134E+01 -.100E+01 0.717E-08 -.282E+00 -.591E-01 -.108E-06 0.235E-06 0.171E-06
|
|
-.176E-06 0.997E+00 0.104E+01 -.284E-11 -.122E+01 -.100E+01 -.196E-07 -.272E+00 -.592E-01 0.200E-06 -.170E-07 -.273E-06
|
|
0.520E-07 0.103E+01 0.602E+00 -.394E-11 -.123E+01 -.915E+00 -.208E-08 -.313E+00 0.299E+00 -.525E-07 -.368E-07 0.338E-06
|
|
-.254E-07 0.113E+01 0.603E+00 -.394E-11 -.136E+01 -.917E+00 0.434E-08 -.325E+00 0.298E+00 0.168E-07 0.200E-07 -.112E-06
|
|
-.454E-07 0.109E+01 0.104E+01 -.398E-11 -.134E+01 -.100E+01 -.319E-08 -.282E+00 -.591E-01 0.473E-07 -.210E-06 0.141E-06
|
|
-.831E-07 0.997E+00 0.104E+01 -.392E-11 -.122E+01 -.100E+01 -.154E-07 -.272E+00 -.592E-01 0.903E-07 -.114E-06 -.336E-06
|
|
0.196E-07 0.103E+01 0.602E+00 -.277E-11 -.123E+01 -.915E+00 0.127E-07 -.313E+00 0.299E+00 -.308E-07 -.342E-07 0.462E-06
|
|
0.315E-07 0.113E+01 0.604E+00 -.277E-11 -.136E+01 -.917E+00 0.739E-08 -.325E+00 0.298E+00 -.286E-07 -.129E-06 -.192E-06
|
|
-.102E-06 0.109E+01 0.104E+01 -.282E-11 -.134E+01 -.100E+01 -.505E-08 -.282E+00 -.591E-01 0.952E-07 0.446E-07 -.769E-07
|
|
0.420E-07 0.997E+00 0.104E+01 -.266E-11 -.122E+01 -.100E+01 0.236E-08 -.272E+00 -.592E-01 -.496E-07 -.251E-07 -.238E-06
|
|
-.924E-07 0.103E+01 0.602E+00 -.255E-11 -.123E+01 -.915E+00 -.200E-07 -.313E+00 0.299E+00 0.108E-06 -.261E-07 0.259E-06
|
|
0.115E-07 0.112E+01 0.604E+00 -.306E-11 -.136E+01 -.917E+00 0.134E-08 -.325E+00 0.298E+00 -.710E-08 -.154E-06 -.482E-08
|
|
-.979E-07 0.109E+01 0.104E+01 -.290E-11 -.134E+01 -.100E+01 -.148E-08 -.282E+00 -.591E-01 0.882E-07 0.373E-07 0.489E-07
|
|
-.523E-07 0.997E+00 0.104E+01 -.275E-11 -.122E+01 -.100E+01 -.512E-09 -.272E+00 -.592E-01 0.495E-07 -.117E-07 -.179E-06
|
|
-.680E-07 0.103E+01 0.602E+00 -.278E-11 -.123E+01 -.915E+00 -.184E-07 -.313E+00 0.299E+00 0.867E-07 -.205E-06 0.259E-06
|
|
-.485E-07 0.113E+01 0.603E+00 -.275E-11 -.136E+01 -.917E+00 -.119E-07 -.325E+00 0.298E+00 0.602E-07 -.143E-06 -.101E-07
|
|
0.732E-07 0.109E+01 0.104E+01 -.284E-11 -.134E+01 -.100E+01 0.979E-09 -.282E+00 -.591E-01 -.744E-07 -.131E-06 0.781E-07
|
|
-.269E-07 0.997E+00 0.104E+01 -.277E-11 -.122E+01 -.100E+01 -.189E-07 -.272E+00 -.592E-01 0.379E-07 0.141E-06 -.224E-06
|
|
-.931E-08 0.103E+01 0.602E+00 -.287E-11 -.123E+01 -.915E+00 0.411E-08 -.313E+00 0.299E+00 -.100E-08 -.164E-06 0.266E-06
|
|
0.168E-06 0.113E+01 0.603E+00 -.285E-11 -.136E+01 -.917E+00 0.146E-07 -.325E+00 0.298E+00 -.167E-06 0.329E-07 -.300E-07
|
|
0.215E-06 0.109E+01 0.104E+01 -.285E-11 -.134E+01 -.100E+01 0.402E-07 -.282E+00 -.591E-01 -.248E-06 -.158E-07 0.552E-07
|
|
0.240E-07 0.997E+00 0.104E+01 -.286E-11 -.122E+01 -.100E+01 0.477E-08 -.272E+00 -.592E-01 -.290E-07 0.275E-07 -.376E-06
|
|
0.543E-07 0.103E+01 0.602E+00 -.277E-11 -.123E+01 -.915E+00 0.507E-08 -.313E+00 0.299E+00 -.595E-07 -.197E-07 0.205E-06
|
|
0.142E-06 0.113E+01 0.604E+00 -.274E-11 -.136E+01 -.917E+00 0.171E-07 -.325E+00 0.298E+00 -.155E-06 -.102E-06 0.369E-07
|
|
0.112E-06 0.109E+01 0.104E+01 0.188E-11 -.134E+01 -.100E+01 0.634E-08 -.282E+00 -.591E-01 -.104E-06 0.152E-06 0.356E-06
|
|
0.136E-06 0.997E+00 0.104E+01 0.186E-11 -.122E+01 -.100E+01 0.221E-07 -.272E+00 -.592E-01 -.148E-06 0.791E-07 -.305E-06
|
|
0.274E-06 0.103E+01 0.602E+00 -.381E-11 -.123E+01 -.915E+00 0.398E-07 -.313E+00 0.299E+00 -.311E-06 0.558E-07 0.242E-06
|
|
-.157E-06 0.112E+01 0.604E+00 -.406E-11 -.136E+01 -.917E+00 -.277E-07 -.325E+00 0.298E+00 0.163E-06 0.597E-07 0.317E-07
|
|
-.360E-07 0.109E+01 0.104E+01 -.393E-11 -.134E+01 -.100E+01 -.105E-07 -.282E+00 -.591E-01 0.558E-07 -.770E-07 -.226E-07
|
|
0.229E-06 0.997E+00 0.104E+01 -.384E-11 -.122E+01 -.100E+01 0.239E-07 -.272E+00 -.592E-01 -.255E-06 -.110E-06 -.231E-06
|
|
0.372E-06 0.103E+01 0.602E+00 0.178E-11 -.123E+01 -.915E+00 0.350E-07 -.313E+00 0.299E+00 -.380E-06 0.884E-07 0.535E-06
|
|
-.494E-07 0.113E+01 0.603E+00 0.177E-11 -.136E+01 -.917E+00 -.108E-07 -.325E+00 0.298E+00 0.439E-07 -.185E-06 -.306E-06
|
|
-.128E-06 0.109E+01 0.104E+01 0.172E-11 -.134E+01 -.100E+01 -.792E-08 -.282E+00 -.591E-01 0.122E-06 -.765E-07 0.770E-07
|
|
0.186E-06 0.997E+00 0.104E+01 0.190E-11 -.122E+01 -.100E+01 0.490E-07 -.272E+00 -.592E-01 -.276E-06 -.129E-06 -.503E-06
|
|
-.318E-08 0.103E+01 0.602E+00 -.397E-11 -.123E+01 -.915E+00 0.394E-08 -.313E+00 0.299E+00 0.329E-08 -.200E-06 0.358E-06
|
|
-.164E-07 0.113E+01 0.603E+00 -.392E-11 -.136E+01 -.917E+00 -.136E-07 -.325E+00 0.298E+00 0.228E-07 -.119E-06 -.865E-07
|
|
-.317E-07 0.109E+01 0.104E+01 -.394E-11 -.134E+01 -.100E+01 -.989E-08 -.282E+00 -.591E-01 0.332E-07 0.943E-07 0.581E-07
|
|
0.206E-07 0.997E+00 0.104E+01 -.389E-11 -.122E+01 -.100E+01 0.971E-09 -.272E+00 -.592E-01 -.210E-07 0.842E-07 -.266E-06
|
|
0.286E-07 0.103E+01 0.602E+00 0.174E-11 -.123E+01 -.915E+00 0.132E-07 -.313E+00 0.299E+00 -.522E-07 -.207E-06 0.264E-06
|
|
-.167E-06 0.113E+01 0.604E+00 0.182E-11 -.136E+01 -.917E+00 -.349E-07 -.325E+00 0.298E+00 0.180E-06 0.128E-07 -.333E-07
|
|
-----------------------------------------------------------------------------------------------
|
|
-.238E-06 -.341E+02 -.143E+02 0.242E-12 -.195E-13 0.116E-12 0.557E-07 0.341E+02 0.143E+02 0.143E-06 -.376E-05 0.114E-05
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.54402 0.88294 2.52650 -0.000000 0.515990 0.015083
|
|
1.54402 4.44870 7.58139 0.000000 0.558069 0.016506
|
|
0.00000 10.68907 10.10826 -0.000000 0.498470 0.014388
|
|
0.00000 10.68907 5.05336 0.000000 0.540224 0.015066
|
|
0.00000 3.55726 2.52650 -0.000000 0.516082 0.015109
|
|
0.00000 1.77437 7.58139 -0.000000 0.558028 0.016500
|
|
1.54402 2.66610 10.10826 -0.000000 0.498384 0.014366
|
|
1.54402 2.66610 5.05336 0.000000 0.540222 0.015084
|
|
1.54402 6.23158 2.52650 -0.000000 0.516077 0.015102
|
|
1.54402 9.79735 7.58139 0.000000 0.558031 0.016508
|
|
0.00000 5.34042 10.10826 -0.000000 0.498394 0.014375
|
|
0.00000 5.34042 5.05336 -0.000000 0.540200 0.015075
|
|
0.00000 8.90591 2.52650 0.000000 0.516048 0.015112
|
|
0.00000 7.12302 7.58139 0.000000 0.558069 0.016502
|
|
1.54402 8.01475 10.10826 0.000000 0.498383 0.014378
|
|
1.54402 8.01475 5.05336 0.000000 0.540199 0.015080
|
|
4.63208 0.88294 2.52650 -0.000000 0.515990 0.015083
|
|
4.63208 4.44870 7.58139 -0.000000 0.558069 0.016507
|
|
3.08805 10.68907 10.10826 0.000000 0.498470 0.014388
|
|
3.08805 10.68907 5.05336 0.000000 0.540224 0.015066
|
|
3.08805 3.55726 2.52650 0.000000 0.516082 0.015109
|
|
3.08805 1.77437 7.58139 0.000000 0.558028 0.016500
|
|
4.63208 2.66610 10.10826 0.000000 0.498384 0.014366
|
|
4.63208 2.66610 5.05336 -0.000000 0.540222 0.015084
|
|
4.63208 6.23158 2.52650 0.000000 0.516077 0.015102
|
|
4.63208 9.79735 7.58139 -0.000000 0.558031 0.016508
|
|
3.08805 5.34042 10.10826 0.000000 0.498394 0.014375
|
|
3.08805 5.34042 5.05336 0.000000 0.540200 0.015075
|
|
3.08805 8.90591 2.52650 0.000000 0.516048 0.015112
|
|
3.08805 7.12302 7.58139 -0.000000 0.558069 0.016502
|
|
4.63208 8.01475 10.10826 -0.000000 0.498383 0.014378
|
|
4.63208 8.01475 5.05336 0.000000 0.540199 0.015080
|
|
7.72012 0.88294 2.52650 -0.000000 0.515990 0.015083
|
|
7.72012 4.44870 7.58139 -0.000000 0.558069 0.016506
|
|
6.17610 10.68907 10.10826 -0.000000 0.498470 0.014388
|
|
6.17610 10.68907 5.05336 -0.000000 0.540224 0.015066
|
|
6.17610 3.55726 2.52650 0.000000 0.516082 0.015109
|
|
6.17610 1.77437 7.58139 0.000000 0.558028 0.016500
|
|
7.72012 2.66610 10.10826 -0.000000 0.498384 0.014366
|
|
7.72012 2.66610 5.05336 -0.000000 0.540222 0.015084
|
|
7.72012 6.23158 2.52650 -0.000000 0.516077 0.015102
|
|
7.72012 9.79735 7.58139 -0.000000 0.558031 0.016508
|
|
6.17610 5.34042 10.10826 -0.000000 0.498394 0.014375
|
|
6.17610 5.34042 5.05336 -0.000000 0.540200 0.015075
|
|
6.17610 8.90591 2.52650 0.000000 0.516048 0.015112
|
|
6.17610 7.12302 7.58139 0.000000 0.558069 0.016502
|
|
7.72012 8.01475 10.10826 -0.000000 0.498383 0.014379
|
|
7.72012 8.01475 5.05336 0.000000 0.540199 0.015080
|
|
10.80818 0.88294 2.52650 0.000000 0.515990 0.015083
|
|
10.80818 4.44870 7.58139 -0.000000 0.558069 0.016507
|
|
9.26415 10.68907 10.10826 -0.000000 0.498470 0.014388
|
|
9.26415 10.68907 5.05336 -0.000000 0.540224 0.015066
|
|
9.26415 3.55726 2.52650 -0.000000 0.516082 0.015109
|
|
9.26415 1.77437 7.58139 -0.000000 0.558028 0.016500
|
|
10.80818 2.66610 10.10826 0.000000 0.498384 0.014366
|
|
10.80818 2.66610 5.05336 0.000000 0.540222 0.015084
|
|
10.80818 6.23158 2.52650 0.000000 0.516077 0.015102
|
|
10.80818 9.79735 7.58139 -0.000000 0.558031 0.016508
|
|
9.26415 5.34042 10.10826 0.000000 0.498394 0.014375
|
|
9.26415 5.34042 5.05336 0.000000 0.540200 0.015075
|
|
9.26415 8.90591 2.52650 -0.000000 0.516048 0.015112
|
|
9.26415 7.12302 7.58139 -0.000000 0.558069 0.016502
|
|
10.80818 8.01475 10.10826 0.000000 0.498383 0.014378
|
|
10.80818 8.01475 5.05336 -0.000000 0.540199 0.015080
|
|
1.54402 0.91058 4.42749 -0.000000 -0.537004 -0.015709
|
|
1.54402 4.47634 9.48240 -0.000000 -0.495874 -0.015221
|
|
12.35220 0.02000 1.89351 0.000000 -0.517582 -0.014397
|
|
12.35220 0.02000 6.94843 0.000000 -0.562125 -0.015709
|
|
12.35220 3.58490 4.42749 -0.000000 -0.536948 -0.015715
|
|
12.35220 1.80201 9.48240 0.000000 -0.495904 -0.015212
|
|
1.54402 2.69433 1.89351 -0.000000 -0.517676 -0.014416
|
|
1.54402 2.69433 6.94843 0.000000 -0.562230 -0.015716
|
|
1.54402 6.25923 4.42749 -0.000000 -0.536951 -0.015714
|
|
1.54402 9.82499 9.48240 0.000000 -0.495903 -0.015239
|
|
12.35220 5.36865 1.89351 0.000000 -0.517690 -0.014410
|
|
12.35220 5.36865 6.94843 -0.000000 -0.562227 -0.015713
|
|
12.35220 8.93355 4.42749 -0.000000 -0.536957 -0.015720
|
|
12.35220 7.15066 9.48240 0.000000 -0.495875 -0.015223
|
|
1.54402 8.04298 1.89351 0.000000 -0.517693 -0.014409
|
|
1.54402 8.04298 6.94843 0.000000 -0.562231 -0.015710
|
|
4.63208 0.91058 4.42749 -0.000000 -0.537004 -0.015709
|
|
4.63208 4.47634 9.48240 0.000000 -0.495874 -0.015221
|
|
3.08805 0.02000 1.89351 -0.000000 -0.517583 -0.014397
|
|
3.08805 0.02000 6.94843 0.000000 -0.562125 -0.015709
|
|
3.08805 3.58490 4.42749 0.000000 -0.536948 -0.015715
|
|
3.08805 1.80201 9.48240 -0.000000 -0.495904 -0.015212
|
|
4.63208 2.69433 1.89351 0.000000 -0.517676 -0.014416
|
|
4.63208 2.69433 6.94843 0.000000 -0.562230 -0.015716
|
|
4.63208 6.25923 4.42749 0.000000 -0.536951 -0.015714
|
|
4.63208 9.82499 9.48240 0.000000 -0.495903 -0.015239
|
|
3.08805 5.36865 1.89351 -0.000000 -0.517690 -0.014410
|
|
3.08805 5.36865 6.94843 -0.000000 -0.562227 -0.015713
|
|
3.08805 8.93355 4.42749 -0.000000 -0.536957 -0.015720
|
|
3.08805 7.15066 9.48240 -0.000000 -0.495875 -0.015223
|
|
4.63208 8.04298 1.89351 0.000000 -0.517694 -0.014409
|
|
4.63208 8.04298 6.94843 0.000000 -0.562231 -0.015710
|
|
7.72012 0.91058 4.42749 -0.000000 -0.537004 -0.015709
|
|
7.72012 4.47634 9.48240 -0.000000 -0.495874 -0.015221
|
|
6.17610 0.02000 1.89351 -0.000000 -0.517583 -0.014397
|
|
6.17610 0.02000 6.94843 0.000000 -0.562125 -0.015709
|
|
6.17610 3.58490 4.42749 -0.000000 -0.536948 -0.015715
|
|
6.17610 1.80201 9.48240 -0.000000 -0.495904 -0.015212
|
|
7.72012 2.69433 1.89351 0.000000 -0.517676 -0.014416
|
|
7.72012 2.69433 6.94843 -0.000000 -0.562230 -0.015716
|
|
7.72012 6.25923 4.42749 0.000000 -0.536951 -0.015714
|
|
7.72012 9.82499 9.48240 -0.000000 -0.495903 -0.015239
|
|
6.17610 5.36865 1.89351 -0.000000 -0.517690 -0.014410
|
|
6.17610 5.36865 6.94843 0.000000 -0.562227 -0.015713
|
|
6.17610 8.93355 4.42749 0.000000 -0.536957 -0.015720
|
|
6.17610 7.15066 9.48240 0.000000 -0.495875 -0.015223
|
|
7.72012 8.04298 1.89351 0.000000 -0.517693 -0.014409
|
|
7.72012 8.04298 6.94843 0.000000 -0.562231 -0.015710
|
|
10.80818 0.91058 4.42749 0.000000 -0.537004 -0.015709
|
|
10.80818 4.47634 9.48240 0.000000 -0.495874 -0.015221
|
|
9.26415 0.02000 1.89351 0.000000 -0.517583 -0.014397
|
|
9.26415 0.02000 6.94843 -0.000000 -0.562125 -0.015709
|
|
9.26415 3.58490 4.42749 0.000000 -0.536948 -0.015715
|
|
9.26415 1.80201 9.48240 -0.000000 -0.495904 -0.015212
|
|
10.80818 2.69433 1.89351 0.000000 -0.517676 -0.014416
|
|
10.80818 2.69433 6.94843 -0.000000 -0.562230 -0.015716
|
|
10.80818 6.25923 4.42749 -0.000000 -0.536951 -0.015714
|
|
10.80818 9.82499 9.48240 -0.000000 -0.495903 -0.015239
|
|
9.26415 5.36865 1.89351 0.000000 -0.517690 -0.014410
|
|
9.26415 5.36865 6.94843 -0.000000 -0.562227 -0.015713
|
|
9.26415 8.93355 4.42749 -0.000000 -0.536957 -0.015720
|
|
9.26415 7.15066 9.48240 0.000000 -0.495875 -0.015223
|
|
10.80818 8.04298 1.89351 -0.000000 -0.517693 -0.014409
|
|
10.80818 8.04298 6.94843 -0.000000 -0.562231 -0.015710
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.000000 -0.001709 0.006545
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.78629125 eV
|
|
|
|
energy without entropy= -963.78629125 energy(sigma->0) = -963.78629125
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0851: real time 0.0856
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.8212: real time 38.0691
|
|
LRDIAG: cpu time 1.3069: real time 1.3182
|
|
LRDIIS: cpu time 100.8169: real time 101.3840
|
|
--------------------------------------------
|
|
LOOP: cpu time 139.9452: real time 140.7714
|
|
|
|
free energy TOTEN = -2842.36630440 eV
|
|
---------------------------------------------------
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|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.8847: real time 38.0981
|
|
LRDIAG: cpu time 1.3606: real time 1.3962
|
|
LRDIIS: cpu time 57.3955: real time 57.7015
|
|
--------------------------------------------
|
|
LOOP: cpu time 96.6408: real time 97.1958
|
|
|
|
free energy TOTEN = -1861.77645022 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.7786: real time 37.9752
|
|
LRDIAG: cpu time 1.3131: real time 1.3176
|
|
LRDIIS: cpu time 59.0145: real time 59.3242
|
|
--------------------------------------------
|
|
LOOP: cpu time 98.1062: real time 98.6171
|
|
|
|
free energy TOTEN = -1865.24307867 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2849: real time 1.2895
|
|
LRDIIS: cpu time 62.1981: real time 62.5263
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.4831: real time 63.8160
|
|
|
|
free energy TOTEN = -1865.40996401 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3207: real time 1.3258
|
|
LRDIIS: cpu time 63.7249: real time 64.0579
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.0456: real time 65.3836
|
|
|
|
free energy TOTEN = -1865.42038514 eV
|
|
---------------------------------------------------
|
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|
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|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2863: real time 1.2908
|
|
LRDIIS: cpu time 67.9853: real time 68.4618
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.2716: real time 69.7526
|
|
|
|
free energy TOTEN = -1865.42241396 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2814: real time 1.2860
|
|
LRDIIS: cpu time 71.9416: real time 72.3459
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.2230: real time 73.6320
|
|
|
|
free energy TOTEN = -1865.42268373 eV
|
|
---------------------------------------------------
|
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|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2851: real time 1.2901
|
|
LRDIIS: cpu time 75.6514: real time 76.1134
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.9365: real time 77.4035
|
|
|
|
free energy TOTEN = -1865.42287242 eV
|
|
---------------------------------------------------
|
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|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3147: real time 1.3192
|
|
LRDIIS: cpu time 77.5084: real time 78.0638
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.8231: real time 79.3830
|
|
|
|
free energy TOTEN = -1865.42307512 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
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|
|
|
LRDIAG: cpu time 1.2921: real time 1.2968
|
|
LRDIIS: cpu time 77.4419: real time 77.8584
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.7340: real time 79.1551
|
|
|
|
free energy TOTEN = -1865.42316180 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
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|
|
|
HAMIL1: cpu time 37.6685: real time 37.8638
|
|
LRDIAG: cpu time 1.3031: real time 1.3082
|
|
LRDIIS: cpu time 100.1031: real time 100.6222
|
|
--------------------------------------------
|
|
LOOP: cpu time 139.0748: real time 139.7944
|
|
|
|
free energy TOTEN = -2660.75648882 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.6677: real time 37.9350
|
|
LRDIAG: cpu time 1.3138: real time 1.3183
|
|
LRDIIS: cpu time 56.9816: real time 57.3002
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.9630: real time 96.5535
|
|
|
|
free energy TOTEN = -1861.68991836 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.6336: real time 37.8910
|
|
LRDIAG: cpu time 1.2882: real time 1.2928
|
|
LRDIIS: cpu time 59.5439: real time 59.8503
|
|
--------------------------------------------
|
|
LOOP: cpu time 98.4657: real time 99.0340
|
|
|
|
free energy TOTEN = -1864.99790800 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3178: real time 1.3227
|
|
LRDIIS: cpu time 62.5140: real time 62.8720
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.8318: real time 64.1947
|
|
|
|
free energy TOTEN = -1865.10374823 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2795: real time 1.2846
|
|
LRDIIS: cpu time 63.2220: real time 63.5728
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.5015: real time 64.8576
|
|
|
|
free energy TOTEN = -1865.10503235 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2832: real time 1.2879
|
|
LRDIIS: cpu time 67.7830: real time 68.2205
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.0662: real time 69.5082
|
|
|
|
free energy TOTEN = -1865.10349676 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3193: real time 1.3553
|
|
LRDIIS: cpu time 72.4063: real time 72.8122
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.7256: real time 74.6553
|
|
|
|
free energy TOTEN = -1865.09975745 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2650: real time 1.7606
|
|
LRDIIS: cpu time 76.4737: real time 77.0140
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.7386: real time 78.2867
|
|
|
|
free energy TOTEN = -1865.09691298 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2867: real time 1.2935
|
|
LRDIIS: cpu time 78.0308: real time 78.5640
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.3176: real time 79.8648
|
|
|
|
free energy TOTEN = -1865.09773258 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2859: real time 1.3032
|
|
LRDIIS: cpu time 78.5728: real time 78.9823
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.8586: real time 80.2783
|
|
|
|
free energy TOTEN = -1865.09748281 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.5567: real time 37.7562
|
|
LRDIAG: cpu time 1.3035: real time 1.3094
|
|
LRDIIS: cpu time 100.8721: real time 101.4583
|
|
--------------------------------------------
|
|
LOOP: cpu time 139.7324: real time 140.5240
|
|
|
|
free energy TOTEN = -2789.93182662 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.5657: real time 37.7623
|
|
LRDIAG: cpu time 1.3475: real time 1.3536
|
|
LRDIIS: cpu time 57.1191: real time 57.4485
|
|
--------------------------------------------
|
|
LOOP: cpu time 96.0323: real time 96.5644
|
|
|
|
free energy TOTEN = -1862.26095462 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 37.5624: real time 37.7807
|
|
LRDIAG: cpu time 1.2902: real time 1.2948
|
|
LRDIIS: cpu time 58.6978: real time 59.0116
|
|
--------------------------------------------
|
|
LOOP: cpu time 97.5505: real time 98.0870
|
|
|
|
free energy TOTEN = -1865.20044656 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2813: real time 1.2858
|
|
LRDIIS: cpu time 61.9355: real time 62.2556
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.2169: real time 63.5414
|
|
|
|
free energy TOTEN = -1865.27809178 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3198: real time 1.3260
|
|
LRDIIS: cpu time 63.4531: real time 63.8079
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.7729: real time 65.1339
|
|
|
|
free energy TOTEN = -1865.30399677 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3118: real time 1.3178
|
|
LRDIIS: cpu time 67.0844: real time 67.4716
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.3962: real time 68.7894
|
|
|
|
free energy TOTEN = -1865.31359384 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2777: real time 1.2862
|
|
LRDIIS: cpu time 72.8371: real time 73.2157
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.1148: real time 74.5018
|
|
|
|
free energy TOTEN = -1865.31510791 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.3164: real time 1.3223
|
|
LRDIIS: cpu time 76.6064: real time 77.0455
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.9228: real time 78.3678
|
|
|
|
free energy TOTEN = -1865.31831085 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2818: real time 1.2865
|
|
LRDIIS: cpu time 78.0452: real time 78.4669
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.3269: real time 79.7533
|
|
|
|
free energy TOTEN = -1865.31609020 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.2834: real time 1.2884
|
|
LRDIIS: cpu time 79.0819: real time 79.5117
|
|
--------------------------------------------
|
|
LOOP: cpu time 80.3653: real time 80.8002
|
|
|
|
free energy TOTEN = -1865.31871334 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 0.1677: real time 0.1715
|
|
HAMIL1: cpu time 20.4138: real time 20.5038
|
|
LRDIAG: cpu time 1.2855: real time 1.3587
|
|
LRDIIS: cpu time 71.6540: real time 72.0659
|
|
LRDIAG: cpu time 1.3145: real time 1.3190
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.8361: real time 95.4204
|
|
|
|
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 = -22.48880612
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48880612 eV
|
|
|
|
energy without entropy = -22.48880612
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1675: real time 0.1680
|
|
HAMIL1: cpu time 20.3829: real time 20.5128
|
|
LRDIAG: cpu time 1.3243: real time 1.3332
|
|
LRDIIS: cpu time 58.1338: real time 58.5066
|
|
LRDIAG: cpu time 1.3082: real time 1.3176
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.3171: real time 81.8385
|
|
|
|
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 = -23.08272286
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08272286 eV
|
|
|
|
energy without entropy = -23.08272286
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1669: real time 0.1675
|
|
HAMIL1: cpu time 20.4226: real time 20.5241
|
|
LRDIAG: cpu time 1.3308: real time 1.3355
|
|
LRDIIS: cpu time 58.5123: real time 58.8721
|
|
LRDIAG: cpu time 1.2866: real time 1.2912
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.7194: real time 82.1908
|
|
|
|
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 = -23.09080583
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09080583 eV
|
|
|
|
energy without entropy = -23.09080583
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1669: real time 0.1676
|
|
HAMIL1: cpu time 20.3835: real time 20.5117
|
|
LRDIAG: cpu time 1.3152: real time 1.3432
|
|
LRDIIS: cpu time 60.4570: real time 60.7426
|
|
LRDIAG: cpu time 1.3228: real time 1.3276
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.6457: real time 84.0930
|
|
|
|
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 = -23.09111879
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09111879 eV
|
|
|
|
energy without entropy = -23.09111879
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1667: real time 0.1680
|
|
HAMIL1: cpu time 20.5372: real time 20.6327
|
|
LRDIAG: cpu time 1.2881: real time 1.2934
|
|
LRDIIS: cpu time 60.6096: real time 61.0232
|
|
LRDIAG: cpu time 1.2854: real time 1.2908
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.8875: real time 84.4084
|
|
|
|
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 = -23.09113586
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09113586 eV
|
|
|
|
energy without entropy = -23.09113586
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1669: real time 0.1674
|
|
HAMIL1: cpu time 20.4658: real time 20.6194
|
|
LRDIAG: cpu time 1.2918: real time 1.2968
|
|
LRDIIS: cpu time 62.5286: real time 62.9275
|
|
LRDIAG: cpu time 1.2841: real time 1.2885
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.7376: real time 86.3002
|
|
|
|
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 = -23.09113711
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09113711 eV
|
|
|
|
energy without entropy = -23.09113711
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1667: real time 0.1673
|
|
HAMIL1: cpu time 20.4835: real time 20.5871
|
|
LRDIAG: cpu time 1.2873: real time 1.2917
|
|
LRDIIS: cpu time 65.5255: real time 65.8924
|
|
LRDIAG: cpu time 1.2802: real time 1.2846
|
|
--------------------------------------------
|
|
LOOP: cpu time 88.7436: real time 89.2234
|
|
|
|
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 = -23.09113724
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09113724 eV
|
|
|
|
energy without entropy = -23.09113724
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1668: real time 0.1675
|
|
HAMIL1: cpu time 20.4111: real time 20.5225
|
|
LRDIAG: cpu time 1.3282: real time 1.3329
|
|
LRDIIS: cpu time 66.9873: real time 67.4957
|
|
LRDIAG: cpu time 1.2787: real time 1.2832
|
|
--------------------------------------------
|
|
LOOP: cpu time 90.1725: real time 90.8022
|
|
|
|
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 = -23.09113724
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09113724 eV
|
|
|
|
energy without entropy = -23.09113724
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1670: real time 0.1677
|
|
HAMIL1: cpu time 20.5314: real time 20.6550
|
|
LRDIAG: cpu time 1.2893: real time 1.2971
|
|
LRDIIS: cpu time 68.3432: real time 68.6754
|
|
LRDIAG: cpu time 1.2805: real time 1.2851
|
|
--------------------------------------------
|
|
LOOP: cpu time 91.6117: real time 92.0806
|
|
|
|
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 = -23.09113719
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09113719 eV
|
|
|
|
energy without entropy = -23.09113719
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.182 -0.000 -0.000
|
|
dielectric tensor component 1 : 7.256 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1776
|
|
HAMIL1: cpu time 20.5302: real time 20.6252
|
|
LRDIAG: cpu time 1.2920: real time 1.3017
|
|
LRDIIS: cpu time 72.0489: real time 72.4382
|
|
LRDIAG: cpu time 1.3527: real time 1.3594
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.3998: real time 95.9023
|
|
|
|
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 = -22.50809407
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50809407 eV
|
|
|
|
energy without entropy = -22.50809407
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1674: real time 0.1683
|
|
HAMIL1: cpu time 20.4160: real time 20.5510
|
|
LRDIAG: cpu time 1.2880: real time 1.2934
|
|
LRDIIS: cpu time 58.0980: real time 58.5321
|
|
LRDIAG: cpu time 1.3470: real time 1.3522
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.3166: real time 81.8973
|
|
|
|
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 = -23.09980896
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09980896 eV
|
|
|
|
energy without entropy = -23.09980896
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1676: real time 0.1682
|
|
HAMIL1: cpu time 20.4850: real time 20.5872
|
|
LRDIAG: cpu time 1.2926: real time 1.3015
|
|
LRDIIS: cpu time 58.8611: real time 59.1953
|
|
LRDIAG: cpu time 1.2857: real time 1.2955
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.0924: real time 82.5480
|
|
|
|
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 = -23.10784317
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10784317 eV
|
|
|
|
energy without entropy = -23.10784317
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1672: real time 0.1679
|
|
HAMIL1: cpu time 20.3684: real time 20.5402
|
|
LRDIAG: cpu time 1.2875: real time 1.2922
|
|
LRDIIS: cpu time 60.1308: real time 60.5074
|
|
LRDIAG: cpu time 1.2857: real time 1.2903
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.2399: real time 83.7983
|
|
|
|
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 = -23.10815123
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10815123 eV
|
|
|
|
energy without entropy = -23.10815123
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1674: real time 0.1681
|
|
HAMIL1: cpu time 20.4793: real time 20.5722
|
|
LRDIAG: cpu time 1.3195: real time 1.3253
|
|
LRDIIS: cpu time 60.6630: real time 60.9795
|
|
LRDIAG: cpu time 1.2873: real time 1.2921
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.9167: real time 84.3377
|
|
|
|
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 = -23.10816824
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10816824 eV
|
|
|
|
energy without entropy = -23.10816824
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1680: real time 0.1686
|
|
HAMIL1: cpu time 20.4379: real time 20.5482
|
|
LRDIAG: cpu time 1.2898: real time 1.2979
|
|
LRDIIS: cpu time 62.3426: real time 62.6917
|
|
LRDIAG: cpu time 1.3616: real time 1.4054
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.6003: real time 86.1121
|
|
|
|
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 = -23.10816950
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10816950 eV
|
|
|
|
energy without entropy = -23.10816950
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1685: real time 0.1695
|
|
HAMIL1: cpu time 20.4346: real time 20.5223
|
|
LRDIAG: cpu time 1.2888: real time 1.2933
|
|
LRDIIS: cpu time 64.6991: real time 65.0299
|
|
LRDIAG: cpu time 1.2866: real time 1.2916
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.8779: real time 88.3069
|
|
|
|
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 = -23.10816961
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10816961 eV
|
|
|
|
energy without entropy = -23.10816961
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1671: real time 0.1678
|
|
HAMIL1: cpu time 20.3572: real time 20.4850
|
|
LRDIAG: cpu time 1.2900: real time 1.2950
|
|
LRDIIS: cpu time 66.7874: real time 67.1226
|
|
LRDIAG: cpu time 1.2823: real time 1.2870
|
|
--------------------------------------------
|
|
LOOP: cpu time 89.8844: real time 90.3577
|
|
|
|
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 = -23.10816961
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10816961 eV
|
|
|
|
energy without entropy = -23.10816961
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1674: real time 0.1680
|
|
HAMIL1: cpu time 20.4663: real time 20.5833
|
|
LRDIAG: cpu time 1.2901: real time 1.2954
|
|
LRDIIS: cpu time 67.8480: real time 68.2247
|
|
LRDIAG: cpu time 1.3333: real time 1.3928
|
|
--------------------------------------------
|
|
LOOP: cpu time 91.1054: real time 91.6646
|
|
|
|
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 = -23.10816955
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10816955 eV
|
|
|
|
energy without entropy = -23.10816955
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 46.216 -0.170
|
|
dielectric tensor component 2 : -0.000 7.260 -0.023
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1759: real time 0.1771
|
|
HAMIL1: cpu time 20.4110: real time 20.5370
|
|
LRDIAG: cpu time 1.2856: real time 1.2901
|
|
LRDIIS: cpu time 72.3653: real time 72.8145
|
|
LRDIAG: cpu time 1.3407: real time 1.3464
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.5788: real time 96.1654
|
|
|
|
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 = -23.41943373
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41943373 eV
|
|
|
|
energy without entropy = -23.41943373
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1672: real time 0.1678
|
|
HAMIL1: cpu time 20.4746: real time 20.5603
|
|
LRDIAG: cpu time 1.2883: real time 1.2934
|
|
LRDIIS: cpu time 57.9059: real time 58.2123
|
|
LRDIAG: cpu time 1.3552: real time 1.3600
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.1916: real time 81.5943
|
|
|
|
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 = -24.14607245
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14607245 eV
|
|
|
|
energy without entropy = -24.14607245
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1672: real time 0.1678
|
|
HAMIL1: cpu time 20.3963: real time 20.5346
|
|
LRDIAG: cpu time 1.2906: real time 1.2962
|
|
LRDIIS: cpu time 59.3992: real time 59.8141
|
|
LRDIAG: cpu time 1.2771: real time 1.2824
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.5306: real time 83.0955
|
|
|
|
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 = -24.15561602
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15561602 eV
|
|
|
|
energy without entropy = -24.15561602
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1675: real time 0.1680
|
|
HAMIL1: cpu time 20.4609: real time 20.6343
|
|
LRDIAG: cpu time 1.2884: real time 1.2930
|
|
LRDIIS: cpu time 60.8624: real time 61.2098
|
|
LRDIAG: cpu time 1.3107: real time 1.3167
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.0903: real time 84.6224
|
|
|
|
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 = -24.15595536
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15595536 eV
|
|
|
|
energy without entropy = -24.15595536
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1671: real time 0.1676
|
|
HAMIL1: cpu time 20.4086: real time 20.5367
|
|
LRDIAG: cpu time 1.2929: real time 1.2975
|
|
LRDIIS: cpu time 60.4600: real time 60.8221
|
|
LRDIAG: cpu time 1.2808: real time 1.2852
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.6097: real time 84.1095
|
|
|
|
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 = -24.15597364
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15597364 eV
|
|
|
|
energy without entropy = -24.15597364
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1682: real time 0.1697
|
|
HAMIL1: cpu time 20.3955: real time 20.5235
|
|
LRDIAG: cpu time 1.2904: real time 1.2957
|
|
LRDIIS: cpu time 62.6788: real time 63.0268
|
|
LRDIAG: cpu time 1.2817: real time 1.2867
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.8149: real time 86.3030
|
|
|
|
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 = -24.15597491
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15597491 eV
|
|
|
|
energy without entropy = -24.15597491
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1669: real time 0.1675
|
|
HAMIL1: cpu time 20.4360: real time 20.5218
|
|
LRDIAG: cpu time 1.2851: real time 1.2898
|
|
LRDIIS: cpu time 65.1256: real time 65.4574
|
|
LRDIAG: cpu time 1.2823: real time 1.2897
|
|
--------------------------------------------
|
|
LOOP: cpu time 88.2962: real time 88.7266
|
|
|
|
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 = -24.15597501
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15597501 eV
|
|
|
|
energy without entropy = -24.15597501
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1672: real time 0.1681
|
|
HAMIL1: cpu time 20.4441: real time 20.5723
|
|
LRDIAG: cpu time 1.2906: real time 1.2949
|
|
LRDIIS: cpu time 66.9559: real time 67.3682
|
|
LRDIAG: cpu time 1.2841: real time 1.2894
|
|
--------------------------------------------
|
|
LOOP: cpu time 90.1422: real time 90.6932
|
|
|
|
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 = -24.15597501
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15597501 eV
|
|
|
|
energy without entropy = -24.15597501
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1672: real time 0.1679
|
|
HAMIL1: cpu time 20.4628: real time 20.5519
|
|
LRDIAG: cpu time 1.2878: real time 1.2926
|
|
LRDIIS: cpu time 67.7024: real time 68.0890
|
|
LRDIAG: cpu time 1.2882: real time 1.2927
|
|
--------------------------------------------
|
|
LOOP: cpu time 90.9086: real time 91.3944
|
|
|
|
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 = -24.15597497
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.15597497 eV
|
|
|
|
energy without entropy = -24.15597497
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.170 48.312
|
|
dielectric tensor component 3 : -0.000 -0.023 7.544
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.255759 -0.000001 -0.000003
|
|
-0.000009 7.260369 -0.023093
|
|
-0.000004 -0.023075 7.544234
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1761: real time 0.1768
|
|
HAMIL1: cpu time 20.5121: real time 20.6485
|
|
LRDIAG: cpu time 1.3234: real time 1.3377
|
|
LRDIIS: cpu time 71.8022: real time 72.1881
|
|
LRDIAG: cpu time 1.3158: real time 1.3208
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.1300: real time 95.6724
|
|
|
|
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 = -22.48880612
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48880612 eV
|
|
|
|
energy without entropy = -22.48880612
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1668: real time 0.1679
|
|
HAMIL1: cpu time 20.4974: real time 20.6099
|
|
LRDIAG: cpu time 1.3237: real time 1.3296
|
|
LRDIIS: cpu time 58.2696: real time 58.5976
|
|
LRDIAG: cpu time 1.3085: real time 1.3139
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.8432: real time 84.3064
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69608E+00 rms(broyden)= 0.69597E+00
|
|
rms(prec ) = 0.82050E+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 = -23.08272286
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08272286 eV
|
|
|
|
energy without entropy = -23.08272286
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1675: real time 0.1681
|
|
HAMIL1: cpu time 20.5117: real time 20.6165
|
|
LRDIAG: cpu time 1.3002: real time 1.3047
|
|
LRDIIS: cpu time 58.1107: real time 58.4405
|
|
LRDIAG: cpu time 1.2806: real time 1.2856
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.6331: real time 84.1020
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41112E+00 rms(broyden)= 0.41112E+00
|
|
rms(prec ) = 0.47829E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3587
|
|
2.3587
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43847555
|
|
-V(xc)+E(xc) XCENC = 0.25250278
|
|
PAW double counting = 1.95287659 -1.95071313
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.24844931
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.43225862 eV
|
|
|
|
energy without entropy = -22.43225862
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1666: real time 0.1677
|
|
HAMIL1: cpu time 20.5576: real time 20.6442
|
|
LRDIAG: cpu time 1.2953: real time 1.2998
|
|
LRDIIS: cpu time 59.3741: real time 59.6717
|
|
LRDIAG: cpu time 1.3129: real time 1.3208
|
|
MIXING: cpu time 0.0026: real time 0.0026
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.9766: real time 85.3834
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64124E-01 rms(broyden)= 0.64122E-01
|
|
rms(prec ) = 0.72846E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2133
|
|
2.0497 2.3770
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32941409
|
|
-V(xc)+E(xc) XCENC = 1.41745517
|
|
PAW double counting = 10.45932315 -10.44596022
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.44279535
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.34139135 eV
|
|
|
|
energy without entropy = -22.34139135
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1670: real time 0.1677
|
|
HAMIL1: cpu time 20.4297: real time 20.6496
|
|
LRDIAG: cpu time 1.2967: real time 1.3014
|
|
LRDIIS: cpu time 59.7710: real time 60.0696
|
|
LRDIAG: cpu time 1.2816: real time 1.2874
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.2202: real time 85.7586
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.78604E-02 rms(broyden)= 0.78594E-02
|
|
rms(prec ) = 0.85700E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0300
|
|
1.5351 2.4656 2.0892
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40608292
|
|
-V(xc)+E(xc) XCENC = 1.54871496
|
|
PAW double counting = 10.37318240 -10.35765416
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53487441
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37671414 eV
|
|
|
|
energy without entropy = -22.37671414
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1670: real time 0.1679
|
|
HAMIL1: cpu time 20.5070: real time 20.7036
|
|
LRDIAG: cpu time 1.2949: real time 1.3030
|
|
LRDIIS: cpu time 61.5323: real time 61.8761
|
|
LRDIAG: cpu time 1.3207: real time 1.3253
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.0904: real time 87.6594
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37202E-02 rms(broyden)= 0.37199E-02
|
|
rms(prec ) = 0.39934E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1153
|
|
1.0592 3.0348 1.8640 2.5031
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41901471
|
|
-V(xc)+E(xc) XCENC = 1.56255199
|
|
PAW double counting = 10.15528444 -10.13982189
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54083961
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38183979 eV
|
|
|
|
energy without entropy = -22.38183979
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1671: real time 0.1680
|
|
HAMIL1: cpu time 20.5237: real time 20.6252
|
|
LRDIAG: cpu time 1.2981: real time 1.3030
|
|
LRDIIS: cpu time 60.1415: real time 60.4324
|
|
LRDIAG: cpu time 1.2862: real time 1.2937
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.6950: real time 86.1121
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.68646E-03 rms(broyden)= 0.68633E-03
|
|
rms(prec ) = 0.79962E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8682
|
|
2.8441 2.4377 1.9566 1.1825 0.9201
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42277542
|
|
-V(xc)+E(xc) XCENC = 1.56909510
|
|
PAW double counting = 9.95116699 -9.93581265
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54695626
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38528224 eV
|
|
|
|
energy without entropy = -22.38528224
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1671: real time 0.1692
|
|
HAMIL1: cpu time 20.6296: real time 20.7488
|
|
LRDIAG: cpu time 1.2980: real time 1.3025
|
|
LRDIIS: cpu time 62.0472: real time 62.3986
|
|
LRDIAG: cpu time 1.3158: real time 1.3205
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.7455: real time 88.2397
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20419E-03 rms(broyden)= 0.20415E-03
|
|
rms(prec ) = 0.23784E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9037
|
|
2.9077 2.4581 2.1272 1.9729 0.9783 0.9783
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42526612
|
|
-V(xc)+E(xc) XCENC = 1.56983070
|
|
PAW double counting = 9.97656461 -9.96119793
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54508186
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38515059 eV
|
|
|
|
energy without entropy = -22.38515059
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1670: real time 0.1677
|
|
HAMIL1: cpu time 20.5010: real time 20.5953
|
|
LRDIAG: cpu time 1.2954: real time 1.2997
|
|
LRDIIS: cpu time 62.5531: real time 62.9769
|
|
LRDIAG: cpu time 1.2861: real time 1.2912
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 88.0786: real time 88.6159
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38083E-04 rms(broyden)= 0.38070E-04
|
|
rms(prec ) = 0.43398E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8301
|
|
2.8900 2.4980 2.3178 1.8993 1.2521 1.0252 0.9286
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42480040
|
|
-V(xc)+E(xc) XCENC = 1.56977435
|
|
PAW double counting = 9.97805293 -9.96267666
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54556576
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38521554 eV
|
|
|
|
energy without entropy = -22.38521554
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1672: real time 0.1678
|
|
HAMIL1: cpu time 20.5409: real time 20.6655
|
|
LRDIAG: cpu time 1.3355: real time 1.3412
|
|
LRDIIS: cpu time 68.4627: real time 68.8281
|
|
LRDIAG: cpu time 1.2823: real time 1.2873
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 94.0639: real time 94.5755
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18776E-04 rms(broyden)= 0.18774E-04
|
|
rms(prec ) = 0.20416E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8876
|
|
2.9450 2.6989 2.4717 2.1872 1.8761 1.0061 0.9580 0.9580
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42481697
|
|
-V(xc)+E(xc) XCENC = 1.56975833
|
|
PAW double counting = 9.97814962 -9.96277408
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54553437
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38521747 eV
|
|
|
|
energy without entropy = -22.38521747
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1675: real time 0.1682
|
|
HAMIL1: cpu time 20.5477: real time 20.6594
|
|
LRDIAG: cpu time 1.2976: real time 1.3022
|
|
LRDIIS: cpu time 71.9001: real time 72.3116
|
|
LRDIAG: cpu time 1.3163: real time 1.3206
|
|
MIXING: cpu time 0.0033: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 97.5043: real time 98.0496
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.67035E-05 rms(broyden)= 0.67029E-05
|
|
rms(prec ) = 0.80412E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7926
|
|
2.9212 2.7323 2.4405 2.1727 1.9160 1.0625 1.0625 0.9511 0.8750
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42480129
|
|
-V(xc)+E(xc) XCENC = 1.56976489
|
|
PAW double counting = 9.97915872 -9.96378198
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54556078
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38522044 eV
|
|
|
|
energy without entropy = -22.38522044
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1670: real time 0.1676
|
|
HAMIL1: cpu time 20.5224: real time 20.6233
|
|
LRDIAG: cpu time 1.2949: real time 1.3009
|
|
LRDIIS: cpu time 74.6534: real time 75.1827
|
|
LRDIAG: cpu time 1.2762: real time 1.2841
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 100.1918: real time 100.8460
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10889E-05 rms(broyden)= 0.10884E-05
|
|
rms(prec ) = 0.11788E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7513
|
|
2.9448 2.7096 2.4378 2.1778 1.8772 1.5182 1.0714 0.9505 0.9505 0.8749
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42480828
|
|
-V(xc)+E(xc) XCENC = 1.56976360
|
|
PAW double counting = 9.97907852 -9.96370205
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54555178
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38521999 eV
|
|
|
|
energy without entropy = -22.38521999
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1668: real time 0.1676
|
|
HAMIL1: cpu time 20.5993: real time 20.7057
|
|
LRDIAG: cpu time 1.2963: real time 1.3011
|
|
LRDIIS: cpu time 76.0959: real time 76.5297
|
|
LRDIAG: cpu time 1.2843: real time 1.2892
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 101.7176: real time 102.2801
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10276E-05 rms(broyden)= 0.10275E-05
|
|
rms(prec ) = 0.12172E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7401
|
|
2.9789 2.7435 2.4398 2.3324 1.9586 1.9586 1.0743 0.9846 0.9846 0.9404
|
|
0.7454
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42480901
|
|
-V(xc)+E(xc) XCENC = 1.56976442
|
|
PAW double counting = 9.97908157 -9.96370510
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54555203
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38522015 eV
|
|
|
|
energy without entropy = -22.38522015
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1666: real time 0.1677
|
|
HAMIL1: cpu time 20.5033: real time 20.6177
|
|
LRDIAG: cpu time 1.2940: real time 1.2984
|
|
LRDIIS: cpu time 78.1228: real time 78.5811
|
|
LRDIAG: cpu time 1.2995: real time 1.3421
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 103.6628: real time 104.2951
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.28154E-06 rms(broyden)= 0.28146E-06
|
|
rms(prec ) = 0.31526E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6794
|
|
2.9746 2.7469 2.4174 2.4174 1.9853 1.9853 1.1015 0.9901 0.9901 0.9546
|
|
0.7948 0.7948
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42481043
|
|
-V(xc)+E(xc) XCENC = 1.56976461
|
|
PAW double counting = 9.97908736 -9.96371091
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54555074
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38522011 eV
|
|
|
|
energy without entropy = -22.38522011
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.372 -0.000 -0.000
|
|
dielectric tensor component 1 : 7.011 -0.000 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0617: real time 0.0619
|
|
FORNL : cpu time 23.6234: real time 23.7330
|
|
STRESS: cpu time 81.5615: real time 82.0623
|
|
FORCOR: cpu time 0.1233: real time 0.1238
|
|
OFIELD: cpu time 0.0009: real time 0.0009
|
|
FORLOC: cpu time 0.0612: real time 0.0615
|
|
FORNL : cpu time 23.6383: real time 23.7792
|
|
STRESS: cpu time 81.7579: real time 82.1902
|
|
FORCOR: cpu time 0.1236: real time 0.1239
|
|
OFIELD: cpu time 0.0009: real time 0.0009
|
|
FORNLD: cpu time 73.6646: real time 74.0781
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00141 -1.33013 48.58772 ( -0.00002 -0.04048 1.91257)
|
|
-1.33018 0.00068 0.00011 ( -0.04048 -0.00002 0.00000)
|
|
48.58813 0.00018 0.00054 ( 1.91257 0.00000 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00002 -0.01595 0.58274
|
|
-0.01595 0.00001 0.00000
|
|
0.58275 0.00000 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.88294 2.52650 2.67590 0.00001 -0.00000 ( 0.21286 4.00000)
|
|
1.54402 4.44870 7.58139 2.66687 -0.00001 0.00000 ( 0.21286 4.00000)
|
|
0.00000 10.68907 10.10826 2.67919 0.00001 0.00001 ( 0.21280 4.00000)
|
|
0.00000 10.68907 5.05336 2.67911 0.00000 0.00000 ( 0.21280 4.00000)
|
|
0.00000 3.55726 2.52650 2.67591 0.00001 -0.00000 ( 0.21286 4.00000)
|
|
0.00000 1.77437 7.58139 2.66687 -0.00000 0.00001 ( 0.21286 4.00000)
|
|
1.54402 2.66610 10.10826 2.67918 0.00001 -0.00000 ( 0.21280 4.00000)
|
|
1.54402 2.66610 5.05336 2.67911 0.00000 0.00001 ( 0.21280 4.00000)
|
|
1.54402 6.23158 2.52650 2.67591 -0.00000 -0.00000 ( 0.21286 4.00000)
|
|
1.54402 9.79735 7.58139 2.66688 -0.00000 0.00001 ( 0.21286 4.00000)
|
|
0.00000 5.34042 10.10826 2.67919 -0.00000 -0.00001 ( 0.21280 4.00000)
|
|
0.00000 5.34042 5.05336 2.67912 0.00000 0.00000 ( 0.21280 4.00000)
|
|
0.00000 8.90591 2.52650 2.67591 0.00001 -0.00001 ( 0.21286 4.00000)
|
|
0.00000 7.12302 7.58139 2.66687 -0.00000 0.00001 ( 0.21286 4.00000)
|
|
1.54402 8.01475 10.10826 2.67919 0.00000 0.00001 ( 0.21280 4.00000)
|
|
1.54402 8.01475 5.05336 2.67912 -0.00000 0.00000 ( 0.21280 4.00000)
|
|
4.63208 0.88294 2.52650 2.67590 0.00001 0.00000 ( 0.21286 4.00000)
|
|
4.63208 4.44870 7.58139 2.66687 -0.00001 -0.00001 ( 0.21286 4.00000)
|
|
3.08805 10.68907 10.10826 2.67919 0.00000 0.00000 ( 0.21280 4.00000)
|
|
3.08805 10.68907 5.05336 2.67911 -0.00001 0.00001 ( 0.21280 4.00000)
|
|
3.08805 3.55726 2.52650 2.67591 0.00001 0.00000 ( 0.21286 4.00000)
|
|
3.08805 1.77437 7.58139 2.66687 -0.00000 -0.00001 ( 0.21286 4.00000)
|
|
4.63208 2.66610 10.10826 2.67920 0.00000 0.00001 ( 0.21280 4.00000)
|
|
4.63208 2.66610 5.05336 2.67912 -0.00001 0.00001 ( 0.21280 4.00000)
|
|
4.63208 6.23158 2.52650 2.67591 0.00000 -0.00001 ( 0.21286 4.00000)
|
|
4.63208 9.79735 7.58139 2.66687 0.00000 0.00001 ( 0.21286 4.00000)
|
|
3.08805 5.34042 10.10826 2.67918 0.00000 0.00000 ( 0.21280 4.00000)
|
|
3.08805 5.34042 5.05336 2.67911 0.00000 0.00000 ( 0.21280 4.00000)
|
|
3.08805 8.90591 2.52650 2.67591 0.00000 0.00001 ( 0.21286 4.00000)
|
|
3.08805 7.12302 7.58139 2.66687 -0.00000 0.00001 ( 0.21286 4.00000)
|
|
4.63208 8.01475 10.10826 2.67919 0.00000 -0.00001 ( 0.21280 4.00000)
|
|
4.63208 8.01475 5.05336 2.67912 -0.00001 0.00000 ( 0.21280 4.00000)
|
|
7.72012 0.88294 2.52650 2.67590 -0.00000 -0.00000 ( 0.21286 4.00000)
|
|
7.72012 4.44870 7.58139 2.66686 0.00000 0.00001 ( 0.21286 4.00000)
|
|
6.17610 10.68907 10.10826 2.67920 -0.00001 0.00000 ( 0.21280 4.00000)
|
|
6.17610 10.68907 5.05336 2.67911 -0.00000 -0.00000 ( 0.21280 4.00000)
|
|
6.17610 3.55726 2.52650 2.67591 0.00001 -0.00000 ( 0.21286 4.00000)
|
|
6.17610 1.77437 7.58139 2.66686 -0.00000 -0.00000 ( 0.21286 4.00000)
|
|
7.72012 2.66610 10.10826 2.67919 -0.00000 0.00000 ( 0.21280 4.00000)
|
|
7.72012 2.66610 5.05336 2.67911 0.00001 0.00000 ( 0.21280 4.00000)
|
|
7.72012 6.23158 2.52650 2.67590 0.00001 0.00000 ( 0.21286 4.00000)
|
|
7.72012 9.79735 7.58139 2.66687 -0.00002 -0.00001 ( 0.21286 4.00000)
|
|
6.17610 5.34042 10.10826 2.67920 0.00002 0.00001 ( 0.21280 4.00000)
|
|
6.17610 5.34042 5.05336 2.67911 0.00001 -0.00000 ( 0.21280 4.00000)
|
|
6.17610 8.90591 2.52650 2.67591 0.00000 0.00001 ( 0.21286 4.00000)
|
|
6.17610 7.12302 7.58139 2.66686 0.00001 0.00000 ( 0.21286 4.00000)
|
|
7.72012 8.01475 10.10826 2.67918 0.00000 -0.00000 ( 0.21280 4.00000)
|
|
7.72012 8.01475 5.05336 2.67911 0.00000 0.00002 ( 0.21280 4.00000)
|
|
10.80818 0.88294 2.52650 2.67590 0.00001 -0.00000 ( 0.21286 4.00000)
|
|
10.80818 4.44870 7.58139 2.66687 0.00000 0.00001 ( 0.21286 4.00000)
|
|
9.26415 10.68907 10.10826 2.67920 0.00000 0.00000 ( 0.21280 4.00000)
|
|
9.26415 10.68907 5.05336 2.67911 -0.00000 0.00000 ( 0.21280 4.00000)
|
|
9.26415 3.55726 2.52650 2.67591 -0.00000 0.00001 ( 0.21286 4.00000)
|
|
9.26415 1.77437 7.58139 2.66687 -0.00001 0.00001 ( 0.21286 4.00000)
|
|
10.80818 2.66610 10.10826 2.67919 0.00001 0.00000 ( 0.21280 4.00000)
|
|
10.80818 2.66610 5.05336 2.67912 0.00000 0.00000 ( 0.21280 4.00000)
|
|
10.80818 6.23158 2.52650 2.67591 0.00001 -0.00000 ( 0.21286 4.00000)
|
|
10.80818 9.79735 7.58139 2.66687 -0.00001 0.00000 ( 0.21286 4.00000)
|
|
9.26415 5.34042 10.10826 2.67919 0.00001 0.00000 ( 0.21280 4.00000)
|
|
9.26415 5.34042 5.05336 2.67911 -0.00001 0.00001 ( 0.21280 4.00000)
|
|
9.26415 8.90591 2.52650 2.67591 0.00001 -0.00001 ( 0.21286 4.00000)
|
|
9.26415 7.12302 7.58139 2.66687 -0.00001 -0.00001 ( 0.21286 4.00000)
|
|
10.80818 8.01475 10.10826 2.67920 0.00001 0.00001 ( 0.21280 4.00000)
|
|
10.80818 8.01475 5.05336 2.67911 0.00000 0.00001 ( 0.21280 4.00000)
|
|
1.54402 0.91058 4.42749 -2.69763 0.00003 0.00000 ( -0.08975 4.00000)
|
|
1.54402 4.47634 9.48240 -2.69532 -0.00000 -0.00001 ( -0.08975 4.00000)
|
|
12.35220 0.02000 1.89351 -2.65154 0.00000 -0.00001 ( -0.08959 4.00000)
|
|
12.35220 0.02000 6.94843 -2.65113 0.00000 -0.00000 ( -0.08959 4.00000)
|
|
12.35220 3.58490 4.42749 -2.69764 0.00001 0.00001 ( -0.08975 4.00000)
|
|
12.35220 1.80201 9.48240 -2.69534 0.00001 0.00001 ( -0.08975 4.00000)
|
|
1.54402 2.69433 1.89351 -2.65157 0.00002 -0.00001 ( -0.08959 4.00000)
|
|
1.54402 2.69433 6.94843 -2.65112 0.00000 0.00001 ( -0.08959 4.00000)
|
|
1.54402 6.25923 4.42749 -2.69764 -0.00001 0.00000 ( -0.08975 4.00000)
|
|
1.54402 9.82499 9.48240 -2.69534 0.00000 0.00001 ( -0.08975 4.00000)
|
|
12.35220 5.36865 1.89351 -2.65156 0.00000 0.00000 ( -0.08959 4.00000)
|
|
12.35220 5.36865 6.94843 -2.65111 0.00000 -0.00001 ( -0.08959 4.00000)
|
|
12.35220 8.93355 4.42749 -2.69764 0.00003 -0.00001 ( -0.08975 4.00000)
|
|
12.35220 7.15066 9.48240 -2.69533 0.00001 -0.00001 ( -0.08975 4.00000)
|
|
1.54402 8.04298 1.89351 -2.65157 -0.00001 0.00000 ( -0.08959 4.00000)
|
|
1.54402 8.04298 6.94843 -2.65112 0.00000 -0.00001 ( -0.08959 4.00000)
|
|
4.63208 0.91058 4.42749 -2.69764 0.00001 -0.00000 ( -0.08975 4.00000)
|
|
4.63208 4.47634 9.48240 -2.69533 0.00001 0.00002 ( -0.08975 4.00000)
|
|
3.08805 0.02000 1.89351 -2.65156 -0.00000 -0.00000 ( -0.08959 4.00000)
|
|
3.08805 0.02000 6.94843 -2.65113 0.00001 0.00001 ( -0.08959 4.00000)
|
|
3.08805 3.58490 4.42749 -2.69765 0.00002 -0.00000 ( -0.08975 4.00000)
|
|
3.08805 1.80201 9.48240 -2.69533 0.00001 0.00000 ( -0.08975 4.00000)
|
|
4.63208 2.69433 1.89351 -2.65156 -0.00000 0.00002 ( -0.08959 4.00000)
|
|
4.63208 2.69433 6.94843 -2.65110 0.00000 -0.00001 ( -0.08959 4.00000)
|
|
4.63208 6.25923 4.42749 -2.69763 0.00003 -0.00000 ( -0.08975 4.00000)
|
|
4.63208 9.82499 9.48240 -2.69533 -0.00000 -0.00001 ( -0.08975 4.00000)
|
|
3.08805 5.36865 1.89351 -2.65156 0.00001 0.00002 ( -0.08959 4.00000)
|
|
3.08805 5.36865 6.94843 -2.65112 -0.00001 -0.00001 ( -0.08959 4.00000)
|
|
3.08805 8.93355 4.42749 -2.69763 0.00002 -0.00001 ( -0.08975 4.00000)
|
|
3.08805 7.15066 9.48240 -2.69534 -0.00001 -0.00002 ( -0.08975 4.00000)
|
|
4.63208 8.04298 1.89351 -2.65156 0.00001 -0.00001 ( -0.08959 4.00000)
|
|
4.63208 8.04298 6.94843 -2.65114 0.00001 0.00000 ( -0.08959 4.00000)
|
|
7.72012 0.91058 4.42749 -2.69765 -0.00002 -0.00000 ( -0.08975 4.00000)
|
|
7.72012 4.47634 9.48240 -2.69532 0.00001 -0.00000 ( -0.08975 4.00000)
|
|
6.17610 0.02000 1.89351 -2.65155 0.00001 -0.00000 ( -0.08959 4.00000)
|
|
6.17610 0.02000 6.94843 -2.65113 0.00000 -0.00002 ( -0.08959 4.00000)
|
|
6.17610 3.58490 4.42749 -2.69763 0.00002 -0.00000 ( -0.08975 4.00000)
|
|
6.17610 1.80201 9.48240 -2.69532 -0.00001 -0.00002 ( -0.08975 4.00000)
|
|
7.72012 2.69433 1.89351 -2.65156 0.00001 0.00001 ( -0.08959 4.00000)
|
|
7.72012 2.69433 6.94843 -2.65113 0.00000 0.00001 ( -0.08959 4.00000)
|
|
7.72012 6.25923 4.42749 -2.69764 0.00002 -0.00000 ( -0.08975 4.00000)
|
|
7.72012 9.82499 9.48240 -2.69533 -0.00001 -0.00001 ( -0.08975 4.00000)
|
|
6.17610 5.36865 1.89351 -2.65156 0.00000 -0.00001 ( -0.08959 4.00000)
|
|
6.17610 5.36865 6.94843 -2.65112 0.00000 -0.00000 ( -0.08959 4.00000)
|
|
6.17610 8.93355 4.42749 -2.69764 -0.00001 -0.00001 ( -0.08975 4.00000)
|
|
6.17610 7.15066 9.48240 -2.69533 0.00000 -0.00001 ( -0.08975 4.00000)
|
|
7.72012 8.04298 1.89351 -2.65157 0.00001 -0.00000 ( -0.08959 4.00000)
|
|
7.72012 8.04298 6.94843 -2.65113 0.00003 -0.00001 ( -0.08959 4.00000)
|
|
10.80818 0.91058 4.42749 -2.69764 0.00003 -0.00001 ( -0.08975 4.00000)
|
|
10.80818 4.47634 9.48240 -2.69530 -0.00001 0.00000 ( -0.08975 4.00000)
|
|
9.26415 0.02000 1.89351 -2.65156 -0.00001 0.00001 ( -0.08959 4.00000)
|
|
9.26415 0.02000 6.94843 -2.65112 0.00001 0.00001 ( -0.08959 4.00000)
|
|
9.26415 3.58490 4.42749 -2.69764 0.00002 -0.00001 ( -0.08975 4.00000)
|
|
9.26415 1.80201 9.48240 -2.69533 -0.00002 0.00000 ( -0.08975 4.00000)
|
|
10.80818 2.69433 1.89351 -2.65157 0.00000 -0.00000 ( -0.08959 4.00000)
|
|
10.80818 2.69433 6.94843 -2.65116 0.00002 -0.00001 ( -0.08959 4.00000)
|
|
10.80818 6.25923 4.42749 -2.69763 -0.00000 0.00001 ( -0.08975 4.00000)
|
|
10.80818 9.82499 9.48240 -2.69534 0.00001 0.00001 ( -0.08975 4.00000)
|
|
9.26415 5.36865 1.89351 -2.65156 0.00002 -0.00001 ( -0.08959 4.00000)
|
|
9.26415 5.36865 6.94843 -2.65113 0.00003 0.00001 ( -0.08959 4.00000)
|
|
9.26415 8.93355 4.42749 -2.69763 0.00001 0.00001 ( -0.08975 4.00000)
|
|
9.26415 7.15066 9.48240 -2.69532 0.00001 0.00001 ( -0.08975 4.00000)
|
|
10.80818 8.04298 1.89351 -2.65156 0.00000 0.00001 ( -0.08959 4.00000)
|
|
10.80818 8.04298 6.94843 -2.65112 -0.00001 0.00001 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.08681 0.00046 0.00007
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1787: real time 0.1791
|
|
HAMIL1: cpu time 20.4452: real time 20.5463
|
|
LRDIAG: cpu time 1.3265: real time 1.3321
|
|
LRDIIS: cpu time 71.9170: real time 72.3161
|
|
LRDIAG: cpu time 1.3129: real time 1.3174
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.1809: real time 95.6918
|
|
|
|
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 = -22.50809407
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50809407 eV
|
|
|
|
energy without entropy = -22.50809407
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1686: real time 0.1706
|
|
HAMIL1: cpu time 20.5210: real time 20.6223
|
|
LRDIAG: cpu time 1.3034: real time 1.3230
|
|
LRDIIS: cpu time 58.1007: real time 58.3695
|
|
LRDIAG: cpu time 1.3079: real time 1.3141
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.6368: real time 84.0819
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69720E+00 rms(broyden)= 0.69689E+00
|
|
rms(prec ) = 0.82186E+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 = -23.09980896
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.09980896 eV
|
|
|
|
energy without entropy = -23.09980896
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1643: real time 0.1657
|
|
HAMIL1: cpu time 20.3911: real time 20.5184
|
|
LRDIAG: cpu time 1.2952: real time 1.3001
|
|
LRDIIS: cpu time 58.5129: real time 58.8502
|
|
LRDIAG: cpu time 1.2824: real time 1.2877
|
|
MIXING: cpu time 0.0025: real time 0.0025
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.9164: real time 84.4047
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41133E+00 rms(broyden)= 0.41131E+00
|
|
rms(prec ) = 0.47851E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3484
|
|
2.3484
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.44070009
|
|
-V(xc)+E(xc) XCENC = 0.25353297
|
|
PAW double counting = 1.98806501 -1.98592447
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.25853134
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.44355792 eV
|
|
|
|
energy without entropy = -22.44355792
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1641: real time 0.1648
|
|
HAMIL1: cpu time 20.4549: real time 20.5580
|
|
LRDIAG: cpu time 1.3285: real time 1.3338
|
|
LRDIIS: cpu time 59.0573: real time 59.3752
|
|
LRDIAG: cpu time 1.3185: real time 1.3240
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.6000: real time 85.0412
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65243E-01 rms(broyden)= 0.65237E-01
|
|
rms(prec ) = 0.74009E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1606
|
|
1.9233 2.3979
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32195860
|
|
-V(xc)+E(xc) XCENC = 1.41177138
|
|
PAW double counting = 10.69527719 -10.68204956
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.45496066
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35192025 eV
|
|
|
|
energy without entropy = -22.35192025
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1647: real time 0.1654
|
|
HAMIL1: cpu time 20.4361: real time 20.5605
|
|
LRDIAG: cpu time 1.3556: real time 1.3902
|
|
LRDIIS: cpu time 59.6084: real time 59.9801
|
|
LRDIAG: cpu time 1.2848: real time 1.2906
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.1214: real time 85.6711
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10264E-01 rms(broyden)= 0.10262E-01
|
|
rms(prec ) = 0.11330E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9976
|
|
1.4301 2.4445 2.1183
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41166093
|
|
-V(xc)+E(xc) XCENC = 1.54723227
|
|
PAW double counting = 10.84594596 -10.83052796
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53797840
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.38698905 eV
|
|
|
|
energy without entropy = -22.38698905
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1647: real time 0.1654
|
|
HAMIL1: cpu time 20.5266: real time 20.6147
|
|
LRDIAG: cpu time 1.2958: real time 1.3013
|
|
LRDIIS: cpu time 61.0372: real time 61.4023
|
|
LRDIAG: cpu time 1.2822: real time 1.2883
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.5240: real time 87.0680
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36847E-02 rms(broyden)= 0.36841E-02
|
|
rms(prec ) = 0.39821E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9079
|
|
1.0674 2.4530 2.4530 1.6582
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42264036
|
|
-V(xc)+E(xc) XCENC = 1.56417113
|
|
PAW double counting = 10.61871656 -10.60328606
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55034402
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39338274 eV
|
|
|
|
energy without entropy = -22.39338274
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1646: real time 0.1655
|
|
HAMIL1: cpu time 20.3737: real time 20.5371
|
|
LRDIAG: cpu time 1.2931: real time 1.3031
|
|
LRDIIS: cpu time 60.7986: real time 61.3039
|
|
LRDIAG: cpu time 1.2762: real time 1.2827
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.1798: real time 86.8783
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13208E-02 rms(broyden)= 0.13207E-02
|
|
rms(prec ) = 0.14998E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8970
|
|
2.8119 2.4270 1.9431 0.9605 1.3424
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42577274
|
|
-V(xc)+E(xc) XCENC = 1.56869562
|
|
PAW double counting = 10.48955533 -10.47419358
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55389180
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39560718 eV
|
|
|
|
energy without entropy = -22.39560718
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1638: real time 0.1646
|
|
HAMIL1: cpu time 20.4522: real time 20.5770
|
|
LRDIAG: cpu time 1.2929: real time 1.2994
|
|
LRDIIS: cpu time 61.3356: real time 61.7701
|
|
LRDIAG: cpu time 1.2794: real time 1.2887
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.8000: real time 87.3872
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13798E-03 rms(broyden)= 0.13781E-03
|
|
rms(prec ) = 0.15457E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7612
|
|
2.8553 2.4421 1.9414 1.3706 0.9788 0.9788
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42988262
|
|
-V(xc)+E(xc) XCENC = 1.57201911
|
|
PAW double counting = 10.43909080 -10.42376038
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55424467
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39677776 eV
|
|
|
|
energy without entropy = -22.39677776
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1646: real time 0.1655
|
|
HAMIL1: cpu time 20.4958: real time 20.6151
|
|
LRDIAG: cpu time 1.2989: real time 1.3060
|
|
LRDIIS: cpu time 63.4943: real time 63.8977
|
|
LRDIAG: cpu time 1.2854: real time 1.2932
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 89.0098: real time 89.5569
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.86831E-04 rms(broyden)= 0.86807E-04
|
|
rms(prec ) = 0.93171E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8414
|
|
2.8470 2.3333 2.3333 1.8852 0.9637 1.4197 1.1077
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42971750
|
|
-V(xc)+E(xc) XCENC = 1.57201294
|
|
PAW double counting = 10.43636114 -10.42103007
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55445504
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39682853 eV
|
|
|
|
energy without entropy = -22.39682853
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1640: real time 0.1651
|
|
HAMIL1: cpu time 20.4953: real time 20.6263
|
|
LRDIAG: cpu time 1.3250: real time 1.3302
|
|
LRDIIS: cpu time 67.1320: real time 67.5174
|
|
LRDIAG: cpu time 1.2837: real time 1.2886
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 92.6778: real time 93.2150
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.29848E-04 rms(broyden)= 0.29843E-04
|
|
rms(prec ) = 0.35768E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7829
|
|
2.8806 2.5145 2.3373 1.9584 1.0037 1.0610 1.2539 1.2539
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42977743
|
|
-V(xc)+E(xc) XCENC = 1.57205700
|
|
PAW double counting = 10.43848589 -10.42315019
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55445650
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39684123 eV
|
|
|
|
energy without entropy = -22.39684123
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1645: real time 0.1651
|
|
HAMIL1: cpu time 20.5171: real time 20.6586
|
|
LRDIAG: cpu time 1.3240: real time 1.3299
|
|
LRDIIS: cpu time 70.6099: real time 71.0369
|
|
LRDIAG: cpu time 1.3138: real time 1.3334
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 96.2113: real time 96.8150
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12773E-04 rms(broyden)= 0.12765E-04
|
|
rms(prec ) = 0.15338E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7157
|
|
2.8953 2.5599 2.3917 1.9517 1.3447 1.2312 1.2312 0.9860 0.8497
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42971579
|
|
-V(xc)+E(xc) XCENC = 1.57203878
|
|
PAW double counting = 10.43823417 -10.42289853
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55450596
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39684733 eV
|
|
|
|
energy without entropy = -22.39684733
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1643: real time 0.1653
|
|
HAMIL1: cpu time 20.5186: real time 20.6352
|
|
LRDIAG: cpu time 1.2945: real time 1.3007
|
|
LRDIIS: cpu time 73.6483: real time 74.0145
|
|
LRDIAG: cpu time 1.2822: real time 1.2898
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 99.1842: real time 99.6926
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32504E-05 rms(broyden)= 0.32484E-05
|
|
rms(prec ) = 0.35608E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7092
|
|
2.8966 2.6400 2.4413 2.0129 1.9228 1.3041 1.1233 0.9607 0.9607 0.8290
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42972678
|
|
-V(xc)+E(xc) XCENC = 1.57204337
|
|
PAW double counting = 10.43844485 -10.42310914
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55450026
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39684796 eV
|
|
|
|
energy without entropy = -22.39684796
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1647: real time 0.1653
|
|
HAMIL1: cpu time 20.4608: real time 20.6262
|
|
LRDIAG: cpu time 1.2933: real time 1.2986
|
|
LRDIIS: cpu time 75.1596: real time 75.5584
|
|
LRDIAG: cpu time 1.3155: real time 1.3236
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 100.6714: real time 101.2585
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13470E-05 rms(broyden)= 0.13466E-05
|
|
rms(prec ) = 0.16127E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6889
|
|
2.9209 2.7000 2.4205 2.2112 1.9163 1.2656 1.2656 0.9718 1.0805 1.0805
|
|
0.7451
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42973036
|
|
-V(xc)+E(xc) XCENC = 1.57204496
|
|
PAW double counting = 10.43859506 -10.42325932
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55449837
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39684803 eV
|
|
|
|
energy without entropy = -22.39684803
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1643: real time 0.1653
|
|
HAMIL1: cpu time 20.4884: real time 20.5806
|
|
LRDIAG: cpu time 1.3372: real time 1.3592
|
|
LRDIIS: cpu time 77.0432: real time 77.4574
|
|
LRDIAG: cpu time 1.2784: real time 1.2826
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 102.5875: real time 103.1301
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35576E-06 rms(broyden)= 0.35512E-06
|
|
rms(prec ) = 0.41185E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6482
|
|
2.9226 2.7444 2.4292 2.2243 1.9330 1.4055 1.2435 1.1358 1.1358 0.9438
|
|
0.9438 0.7164
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42973053
|
|
-V(xc)+E(xc) XCENC = 1.57204505
|
|
PAW double counting = 10.43861418 -10.42327845
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55449838
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39684814 eV
|
|
|
|
energy without entropy = -22.39684814
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.000 44.395 -0.175
|
|
dielectric tensor component 2 : -0.000 7.014 -0.024
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0619: real time 0.0621
|
|
FORNL : cpu time 23.6429: real time 23.7627
|
|
STRESS: cpu time 81.9417: real time 82.3532
|
|
FORCOR: cpu time 0.1227: real time 0.1230
|
|
OFIELD: cpu time 0.0010: real time 0.0010
|
|
FORLOC: cpu time 0.0609: real time 0.0611
|
|
FORNL : cpu time 23.6664: real time 23.7641
|
|
STRESS: cpu time 81.7169: real time 82.2024
|
|
FORCOR: cpu time 0.1232: real time 0.1235
|
|
OFIELD: cpu time 0.0009: real time 0.0009
|
|
FORNLD: cpu time 73.5105: real time 73.9366
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
2.22139 0.00004 0.00018 ( -0.04031 0.00001 0.00001)
|
|
0.00005 -0.41564 48.68719 ( 0.00001 -0.09229 1.91100)
|
|
0.00018 48.68732 1.73452 ( 0.00001 1.91100 -0.07741)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.02664 0.00000 0.00000
|
|
0.00000 -0.00499 0.58393
|
|
0.00000 0.58394 0.02080
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.88294 2.52650 0.00001 2.67032 0.00264 ( 0.21286 4.00000)
|
|
1.54402 4.44870 7.58139 -0.00001 2.67941 0.00255 ( 0.21286 4.00000)
|
|
0.00000 10.68907 10.10826 0.00000 2.68223 -0.00283 ( 0.21280 4.00000)
|
|
0.00000 10.68907 5.05336 0.00000 2.68243 -0.00217 ( 0.21280 4.00000)
|
|
0.00000 3.55726 2.52650 -0.00000 2.67032 0.00264 ( 0.21286 4.00000)
|
|
0.00000 1.77437 7.58139 0.00000 2.67939 0.00254 ( 0.21286 4.00000)
|
|
1.54402 2.66610 10.10826 0.00000 2.68225 -0.00282 ( 0.21280 4.00000)
|
|
1.54402 2.66610 5.05336 -0.00000 2.68242 -0.00218 ( 0.21280 4.00000)
|
|
1.54402 6.23158 2.52650 -0.00000 2.67030 0.00265 ( 0.21286 4.00000)
|
|
1.54402 9.79735 7.58139 -0.00001 2.67940 0.00254 ( 0.21286 4.00000)
|
|
0.00000 5.34042 10.10826 -0.00000 2.68224 -0.00283 ( 0.21280 4.00000)
|
|
0.00000 5.34042 5.05336 0.00001 2.68243 -0.00217 ( 0.21280 4.00000)
|
|
0.00000 8.90591 2.52650 -0.00002 2.67031 0.00264 ( 0.21286 4.00000)
|
|
0.00000 7.12302 7.58139 -0.00000 2.67941 0.00255 ( 0.21286 4.00000)
|
|
1.54402 8.01475 10.10826 -0.00000 2.68223 -0.00283 ( 0.21280 4.00000)
|
|
1.54402 8.01475 5.05336 0.00000 2.68242 -0.00217 ( 0.21280 4.00000)
|
|
4.63208 0.88294 2.52650 0.00001 2.67031 0.00263 ( 0.21286 4.00000)
|
|
4.63208 4.44870 7.58139 -0.00001 2.67940 0.00254 ( 0.21286 4.00000)
|
|
3.08805 10.68907 10.10826 -0.00001 2.68224 -0.00282 ( 0.21280 4.00000)
|
|
3.08805 10.68907 5.05336 -0.00001 2.68243 -0.00218 ( 0.21280 4.00000)
|
|
3.08805 3.55726 2.52650 0.00001 2.67031 0.00264 ( 0.21286 4.00000)
|
|
3.08805 1.77437 7.58139 0.00000 2.67941 0.00254 ( 0.21286 4.00000)
|
|
4.63208 2.66610 10.10826 0.00001 2.68224 -0.00282 ( 0.21280 4.00000)
|
|
4.63208 2.66610 5.05336 0.00000 2.68242 -0.00217 ( 0.21280 4.00000)
|
|
4.63208 6.23158 2.52650 -0.00001 2.67031 0.00264 ( 0.21286 4.00000)
|
|
4.63208 9.79735 7.58139 0.00001 2.67940 0.00255 ( 0.21286 4.00000)
|
|
3.08805 5.34042 10.10826 -0.00000 2.68225 -0.00283 ( 0.21280 4.00000)
|
|
3.08805 5.34042 5.05336 -0.00002 2.68243 -0.00217 ( 0.21280 4.00000)
|
|
3.08805 8.90591 2.52650 0.00001 2.67032 0.00265 ( 0.21286 4.00000)
|
|
3.08805 7.12302 7.58139 -0.00001 2.67940 0.00255 ( 0.21286 4.00000)
|
|
4.63208 8.01475 10.10826 -0.00000 2.68223 -0.00283 ( 0.21280 4.00000)
|
|
4.63208 8.01475 5.05336 -0.00001 2.68242 -0.00218 ( 0.21280 4.00000)
|
|
7.72012 0.88294 2.52650 0.00001 2.67031 0.00264 ( 0.21286 4.00000)
|
|
7.72012 4.44870 7.58139 -0.00000 2.67940 0.00255 ( 0.21286 4.00000)
|
|
6.17610 10.68907 10.10826 0.00000 2.68225 -0.00283 ( 0.21280 4.00000)
|
|
6.17610 10.68907 5.05336 -0.00000 2.68242 -0.00216 ( 0.21280 4.00000)
|
|
6.17610 3.55726 2.52650 -0.00001 2.67030 0.00264 ( 0.21286 4.00000)
|
|
6.17610 1.77437 7.58139 -0.00000 2.67941 0.00256 ( 0.21286 4.00000)
|
|
7.72012 2.66610 10.10826 -0.00000 2.68224 -0.00282 ( 0.21280 4.00000)
|
|
7.72012 2.66610 5.05336 -0.00000 2.68242 -0.00217 ( 0.21280 4.00000)
|
|
7.72012 6.23158 2.52650 0.00001 2.67033 0.00264 ( 0.21286 4.00000)
|
|
7.72012 9.79735 7.58139 0.00000 2.67942 0.00254 ( 0.21286 4.00000)
|
|
6.17610 5.34042 10.10826 0.00001 2.68224 -0.00283 ( 0.21280 4.00000)
|
|
6.17610 5.34042 5.05336 0.00001 2.68242 -0.00218 ( 0.21280 4.00000)
|
|
6.17610 8.90591 2.52650 0.00000 2.67032 0.00264 ( 0.21286 4.00000)
|
|
6.17610 7.12302 7.58139 0.00001 2.67940 0.00254 ( 0.21286 4.00000)
|
|
7.72012 8.01475 10.10826 0.00000 2.68225 -0.00282 ( 0.21280 4.00000)
|
|
7.72012 8.01475 5.05336 -0.00000 2.68243 -0.00218 ( 0.21280 4.00000)
|
|
10.80818 0.88294 2.52650 -0.00001 2.67031 0.00264 ( 0.21286 4.00000)
|
|
10.80818 4.44870 7.58139 0.00001 2.67940 0.00255 ( 0.21286 4.00000)
|
|
9.26415 10.68907 10.10826 -0.00000 2.68224 -0.00282 ( 0.21280 4.00000)
|
|
9.26415 10.68907 5.05336 -0.00001 2.68242 -0.00216 ( 0.21280 4.00000)
|
|
9.26415 3.55726 2.52650 0.00001 2.67032 0.00264 ( 0.21286 4.00000)
|
|
9.26415 1.77437 7.58139 -0.00001 2.67938 0.00254 ( 0.21286 4.00000)
|
|
10.80818 2.66610 10.10826 -0.00001 2.68223 -0.00284 ( 0.21280 4.00000)
|
|
10.80818 2.66610 5.05336 -0.00000 2.68242 -0.00218 ( 0.21280 4.00000)
|
|
10.80818 6.23158 2.52650 0.00001 2.67031 0.00263 ( 0.21286 4.00000)
|
|
10.80818 9.79735 7.58139 -0.00002 2.67940 0.00255 ( 0.21286 4.00000)
|
|
9.26415 5.34042 10.10826 -0.00001 2.68225 -0.00283 ( 0.21280 4.00000)
|
|
9.26415 5.34042 5.05336 -0.00001 2.68242 -0.00218 ( 0.21280 4.00000)
|
|
9.26415 8.90591 2.52650 0.00001 2.67032 0.00265 ( 0.21286 4.00000)
|
|
9.26415 7.12302 7.58139 0.00001 2.67942 0.00255 ( 0.21286 4.00000)
|
|
10.80818 8.01475 10.10826 0.00000 2.68225 -0.00282 ( 0.21280 4.00000)
|
|
10.80818 8.01475 5.05336 -0.00001 2.68243 -0.00217 ( 0.21280 4.00000)
|
|
1.54402 0.91058 4.42749 0.00002 -2.69793 0.00118 ( -0.08975 4.00000)
|
|
1.54402 4.47634 9.48240 -0.00001 -2.70009 0.00205 ( -0.08975 4.00000)
|
|
12.35220 0.02000 1.89351 -0.00001 -2.65372 -0.00162 ( -0.08959 4.00000)
|
|
12.35220 0.02000 6.94843 0.00001 -2.65445 -0.00178 ( -0.08959 4.00000)
|
|
12.35220 3.58490 4.42749 0.00001 -2.69793 0.00118 ( -0.08975 4.00000)
|
|
12.35220 1.80201 9.48240 0.00001 -2.70010 0.00206 ( -0.08975 4.00000)
|
|
1.54402 2.69433 1.89351 -0.00001 -2.65374 -0.00169 ( -0.08959 4.00000)
|
|
1.54402 2.69433 6.94843 -0.00001 -2.65444 -0.00176 ( -0.08959 4.00000)
|
|
1.54402 6.25923 4.42749 0.00001 -2.69796 0.00120 ( -0.08975 4.00000)
|
|
1.54402 9.82499 9.48240 0.00002 -2.70009 0.00208 ( -0.08975 4.00000)
|
|
12.35220 5.36865 1.89351 -0.00000 -2.65375 -0.00163 ( -0.08959 4.00000)
|
|
12.35220 5.36865 6.94843 -0.00001 -2.65441 -0.00174 ( -0.08959 4.00000)
|
|
12.35220 8.93355 4.42749 0.00001 -2.69795 0.00115 ( -0.08975 4.00000)
|
|
12.35220 7.15066 9.48240 -0.00000 -2.70007 0.00207 ( -0.08975 4.00000)
|
|
1.54402 8.04298 1.89351 -0.00001 -2.65376 -0.00163 ( -0.08959 4.00000)
|
|
1.54402 8.04298 6.94843 0.00002 -2.65442 -0.00176 ( -0.08959 4.00000)
|
|
4.63208 0.91058 4.42749 0.00000 -2.69795 0.00116 ( -0.08975 4.00000)
|
|
4.63208 4.47634 9.48240 0.00001 -2.70008 0.00206 ( -0.08975 4.00000)
|
|
3.08805 0.02000 1.89351 0.00000 -2.65373 -0.00164 ( -0.08959 4.00000)
|
|
3.08805 0.02000 6.94843 0.00001 -2.65443 -0.00175 ( -0.08959 4.00000)
|
|
3.08805 3.58490 4.42749 -0.00001 -2.69794 0.00116 ( -0.08975 4.00000)
|
|
3.08805 1.80201 9.48240 0.00000 -2.70006 0.00208 ( -0.08975 4.00000)
|
|
4.63208 2.69433 1.89351 0.00001 -2.65376 -0.00165 ( -0.08959 4.00000)
|
|
4.63208 2.69433 6.94843 -0.00001 -2.65441 -0.00176 ( -0.08959 4.00000)
|
|
4.63208 6.25923 4.42749 -0.00000 -2.69792 0.00118 ( -0.08975 4.00000)
|
|
4.63208 9.82499 9.48240 -0.00000 -2.70008 0.00206 ( -0.08975 4.00000)
|
|
3.08805 5.36865 1.89351 0.00001 -2.65375 -0.00163 ( -0.08959 4.00000)
|
|
3.08805 5.36865 6.94843 -0.00001 -2.65441 -0.00177 ( -0.08959 4.00000)
|
|
3.08805 8.93355 4.42749 -0.00000 -2.69793 0.00118 ( -0.08975 4.00000)
|
|
3.08805 7.15066 9.48240 0.00001 -2.70010 0.00207 ( -0.08975 4.00000)
|
|
4.63208 8.04298 1.89351 -0.00002 -2.65373 -0.00162 ( -0.08959 4.00000)
|
|
4.63208 8.04298 6.94843 0.00002 -2.65445 -0.00175 ( -0.08959 4.00000)
|
|
7.72012 0.91058 4.42749 0.00000 -2.69795 0.00116 ( -0.08975 4.00000)
|
|
7.72012 4.47634 9.48240 0.00001 -2.70008 0.00208 ( -0.08975 4.00000)
|
|
6.17610 0.02000 1.89351 -0.00000 -2.65376 -0.00166 ( -0.08959 4.00000)
|
|
6.17610 0.02000 6.94843 -0.00001 -2.65442 -0.00176 ( -0.08959 4.00000)
|
|
6.17610 3.58490 4.42749 0.00001 -2.69795 0.00118 ( -0.08975 4.00000)
|
|
6.17610 1.80201 9.48240 -0.00000 -2.70007 0.00207 ( -0.08975 4.00000)
|
|
7.72012 2.69433 1.89351 0.00000 -2.65375 -0.00165 ( -0.08959 4.00000)
|
|
7.72012 2.69433 6.94843 0.00002 -2.65443 -0.00176 ( -0.08959 4.00000)
|
|
7.72012 6.25923 4.42749 0.00000 -2.69793 0.00118 ( -0.08975 4.00000)
|
|
7.72012 9.82499 9.48240 -0.00000 -2.70007 0.00205 ( -0.08975 4.00000)
|
|
6.17610 5.36865 1.89351 -0.00001 -2.65373 -0.00162 ( -0.08959 4.00000)
|
|
6.17610 5.36865 6.94843 0.00002 -2.65444 -0.00177 ( -0.08959 4.00000)
|
|
6.17610 8.93355 4.42749 0.00001 -2.69794 0.00117 ( -0.08975 4.00000)
|
|
6.17610 7.15066 9.48240 -0.00001 -2.70009 0.00208 ( -0.08975 4.00000)
|
|
7.72012 8.04298 1.89351 -0.00002 -2.65375 -0.00165 ( -0.08959 4.00000)
|
|
7.72012 8.04298 6.94843 -0.00001 -2.65444 -0.00175 ( -0.08959 4.00000)
|
|
10.80818 0.91058 4.42749 0.00000 -2.69792 0.00118 ( -0.08975 4.00000)
|
|
10.80818 4.47634 9.48240 -0.00000 -2.70008 0.00209 ( -0.08975 4.00000)
|
|
9.26415 0.02000 1.89351 0.00001 -2.65375 -0.00163 ( -0.08959 4.00000)
|
|
9.26415 0.02000 6.94843 0.00000 -2.65442 -0.00177 ( -0.08959 4.00000)
|
|
9.26415 3.58490 4.42749 -0.00001 -2.69794 0.00118 ( -0.08975 4.00000)
|
|
9.26415 1.80201 9.48240 0.00001 -2.70010 0.00207 ( -0.08975 4.00000)
|
|
10.80818 2.69433 1.89351 -0.00003 -2.65373 -0.00161 ( -0.08959 4.00000)
|
|
10.80818 2.69433 6.94843 0.00002 -2.65444 -0.00175 ( -0.08959 4.00000)
|
|
10.80818 6.25923 4.42749 -0.00001 -2.69793 0.00115 ( -0.08975 4.00000)
|
|
10.80818 9.82499 9.48240 0.00000 -2.70009 0.00206 ( -0.08975 4.00000)
|
|
9.26415 5.36865 1.89351 -0.00000 -2.65373 -0.00166 ( -0.08959 4.00000)
|
|
9.26415 5.36865 6.94843 0.00000 -2.65445 -0.00176 ( -0.08959 4.00000)
|
|
9.26415 8.93355 4.42749 0.00000 -2.69794 0.00117 ( -0.08975 4.00000)
|
|
9.26415 7.15066 9.48240 -0.00001 -2.70009 0.00209 ( -0.08975 4.00000)
|
|
10.80818 8.04298 1.89351 0.00001 -2.65374 -0.00167 ( -0.08959 4.00000)
|
|
10.80818 8.04298 6.94843 -0.00000 -2.65441 -0.00177 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00002 0.13103 0.00047
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1789: real time 0.1800
|
|
HAMIL1: cpu time 20.3529: real time 20.5336
|
|
LRDIAG: cpu time 1.2848: real time 1.2941
|
|
LRDIIS: cpu time 72.2077: real time 72.5904
|
|
LRDIAG: cpu time 1.3428: real time 1.3549
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.3676: real time 95.9537
|
|
|
|
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 = -23.41943373
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41943373 eV
|
|
|
|
energy without entropy = -23.41943373
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1686: real time 0.1691
|
|
HAMIL1: cpu time 20.4569: real time 20.5694
|
|
LRDIAG: cpu time 1.3316: real time 1.3362
|
|
LRDIIS: cpu time 58.0542: real time 58.3744
|
|
LRDIAG: cpu time 1.3121: real time 1.3169
|
|
MIXING: cpu time 0.0026: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.6009: real time 84.0520
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70080E+00 rms(broyden)= 0.70041E+00
|
|
rms(prec ) = 0.82267E+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 = -24.14607245
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14607245 eV
|
|
|
|
energy without entropy = -24.14607245
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1656: real time 0.1665
|
|
HAMIL1: cpu time 20.5657: real time 20.6679
|
|
LRDIAG: cpu time 1.2985: real time 1.3044
|
|
LRDIIS: cpu time 59.0235: real time 59.3146
|
|
LRDIAG: cpu time 1.2651: real time 1.2718
|
|
MIXING: cpu time 0.0025: real time 0.0025
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.5965: real time 85.0121
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41494E+00 rms(broyden)= 0.41492E+00
|
|
rms(prec ) = 0.48116E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3722
|
|
2.3722
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43526196
|
|
-V(xc)+E(xc) XCENC = 0.25517906
|
|
PAW double counting = 1.95209422 -1.94971472
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.34467841
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.52238180 eV
|
|
|
|
energy without entropy = -23.52238180
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1645: real time 0.1655
|
|
HAMIL1: cpu time 20.5583: real time 20.6489
|
|
LRDIAG: cpu time 1.3256: real time 1.3334
|
|
LRDIIS: cpu time 60.2594: real time 60.5871
|
|
LRDIAG: cpu time 1.3120: real time 1.3167
|
|
MIXING: cpu time 0.0026: real time 0.0026
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.8989: real time 86.3392
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62719E-01 rms(broyden)= 0.62714E-01
|
|
rms(prec ) = 0.71356E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1886
|
|
1.9825 2.3948
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33609019
|
|
-V(xc)+E(xc) XCENC = 1.44182157
|
|
PAW double counting = 10.68445474 -10.66979092
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.56063327
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.44023808 eV
|
|
|
|
energy without entropy = -23.44023808
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1648: real time 0.1655
|
|
HAMIL1: cpu time 20.5401: real time 20.6635
|
|
LRDIAG: cpu time 1.2964: real time 1.3009
|
|
LRDIIS: cpu time 60.0126: real time 60.3344
|
|
LRDIAG: cpu time 1.3202: real time 1.3250
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.6125: real time 86.0794
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94483E-02 rms(broyden)= 0.94464E-02
|
|
rms(prec ) = 0.10448E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9968
|
|
1.4330 2.4377 2.1197
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41194288
|
|
-V(xc)+E(xc) XCENC = 1.56717666
|
|
PAW double counting = 10.75818895 -10.74140662
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64473221
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47271610 eV
|
|
|
|
energy without entropy = -23.47271610
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1649: real time 0.1654
|
|
HAMIL1: cpu time 20.5971: real time 20.6948
|
|
LRDIAG: cpu time 1.2948: real time 1.2993
|
|
LRDIIS: cpu time 61.8171: real time 62.1017
|
|
LRDIAG: cpu time 1.3140: real time 1.3195
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.4677: real time 87.8696
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38045E-02 rms(broyden)= 0.38038E-02
|
|
rms(prec ) = 0.41354E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9130
|
|
1.0239 1.6999 2.4641 2.4641
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42240878
|
|
-V(xc)+E(xc) XCENC = 1.58194002
|
|
PAW double counting = 10.54396872 -10.52719618
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65464670
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47834292 eV
|
|
|
|
energy without entropy = -23.47834292
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1644: real time 0.1650
|
|
HAMIL1: cpu time 20.6170: real time 20.7228
|
|
LRDIAG: cpu time 1.2975: real time 1.3039
|
|
LRDIIS: cpu time 61.2243: real time 61.5351
|
|
LRDIAG: cpu time 1.3177: real time 1.3223
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.8910: real time 87.3273
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12478E-02 rms(broyden)= 0.12476E-02
|
|
rms(prec ) = 0.14381E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8887
|
|
2.7913 2.4227 1.9651 0.9666 1.2978
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42596147
|
|
-V(xc)+E(xc) XCENC = 1.58682805
|
|
PAW double counting = 10.41567153 -10.39896972
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65824521
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48067683 eV
|
|
|
|
energy without entropy = -23.48067683
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1640: real time 0.1652
|
|
HAMIL1: cpu time 20.5149: real time 20.5994
|
|
LRDIAG: cpu time 1.2948: real time 1.2993
|
|
LRDIIS: cpu time 61.9770: real time 62.3089
|
|
LRDIAG: cpu time 1.3221: real time 1.3287
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.5452: real time 87.9826
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18086E-03 rms(broyden)= 0.18068E-03
|
|
rms(prec ) = 0.20448E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7964
|
|
2.8651 2.4560 1.9187 1.3915 1.0736 1.0736
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.43013243
|
|
-V(xc)+E(xc) XCENC = 1.59004231
|
|
PAW double counting = 10.37086125 -10.35418706
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65832798
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48174392 eV
|
|
|
|
energy without entropy = -23.48174392
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1648: real time 0.1658
|
|
HAMIL1: cpu time 20.6093: real time 20.6979
|
|
LRDIAG: cpu time 1.2974: real time 1.3022
|
|
LRDIIS: cpu time 63.7882: real time 64.1034
|
|
LRDIAG: cpu time 1.2792: real time 1.2849
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 89.4169: real time 89.8408
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.92686E-04 rms(broyden)= 0.92663E-04
|
|
rms(prec ) = 0.10002E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8131
|
|
2.8614 2.3998 2.2362 1.8619 1.2816 0.9479 1.1029
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42984619
|
|
-V(xc)+E(xc) XCENC = 1.59003489
|
|
PAW double counting = 10.36778210 -10.35110597
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65868300
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48181816 eV
|
|
|
|
energy without entropy = -23.48181816
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1644: real time 0.1650
|
|
HAMIL1: cpu time 20.5011: real time 20.5853
|
|
LRDIAG: cpu time 1.2955: real time 1.2999
|
|
LRDIIS: cpu time 67.3203: real time 67.6783
|
|
LRDIAG: cpu time 1.2779: real time 1.2824
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 92.8076: real time 93.2943
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26383E-04 rms(broyden)= 0.26374E-04
|
|
rms(prec ) = 0.30997E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8140
|
|
2.9412 2.5519 2.3465 2.0229 0.9997 0.9997 1.3250 1.3250
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42998788
|
|
-V(xc)+E(xc) XCENC = 1.59009715
|
|
PAW double counting = 10.37091777 -10.35423788
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65861550
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48182634 eV
|
|
|
|
energy without entropy = -23.48182634
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1633: real time 0.1642
|
|
HAMIL1: cpu time 20.4660: real time 20.5917
|
|
LRDIAG: cpu time 1.2961: real time 1.3008
|
|
LRDIIS: cpu time 70.2208: real time 70.5842
|
|
LRDIAG: cpu time 1.2827: real time 1.2871
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 95.7047: real time 96.2131
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16260E-04 rms(broyden)= 0.16257E-04
|
|
rms(prec ) = 0.20120E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7102
|
|
2.9238 2.6387 2.4219 1.9688 1.3433 1.3433 1.0491 0.9814 0.7214
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42991740
|
|
-V(xc)+E(xc) XCENC = 1.59008229
|
|
PAW double counting = 10.37139683 -10.35471591
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65867862
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48183281 eV
|
|
|
|
energy without entropy = -23.48183281
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1633: real time 0.1640
|
|
HAMIL1: cpu time 20.5377: real time 20.6332
|
|
LRDIAG: cpu time 1.2937: real time 1.2981
|
|
LRDIIS: cpu time 74.4285: real time 74.8159
|
|
LRDIAG: cpu time 1.3121: real time 1.3166
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 100.0064: real time 100.5079
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.47113E-05 rms(broyden)= 0.47103E-05
|
|
rms(prec ) = 0.54627E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7342
|
|
2.9561 2.6525 2.4619 2.1177 1.8751 1.3394 0.9834 0.9834 0.9863 0.9863
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42993832
|
|
-V(xc)+E(xc) XCENC = 1.59008558
|
|
PAW double counting = 10.37159825 -10.35491742
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65865967
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48183158 eV
|
|
|
|
energy without entropy = -23.48183158
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1630: real time 0.1638
|
|
HAMIL1: cpu time 20.4832: real time 20.5810
|
|
LRDIAG: cpu time 1.2941: real time 1.2984
|
|
LRDIIS: cpu time 76.6217: real time 77.1648
|
|
LRDIAG: cpu time 1.3058: real time 1.3106
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 102.1449: real time 102.8044
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.31888E-05 rms(broyden)= 0.31887E-05
|
|
rms(prec ) = 0.40481E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7115
|
|
3.0332 2.7648 2.4145 2.3386 1.9412 1.3079 1.3079 1.0081 1.0081 0.9401
|
|
0.7622
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42994596
|
|
-V(xc)+E(xc) XCENC = 1.59008860
|
|
PAW double counting = 10.37175340 -10.35507261
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65865525
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48183182 eV
|
|
|
|
energy without entropy = -23.48183182
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1634: real time 0.1639
|
|
HAMIL1: cpu time 20.5000: real time 20.6116
|
|
LRDIAG: cpu time 1.2959: real time 1.3005
|
|
LRDIIS: cpu time 78.8599: real time 79.2909
|
|
LRDIAG: cpu time 1.2757: real time 1.2842
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 104.3718: real time 104.9367
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62446E-06 rms(broyden)= 0.62249E-06
|
|
rms(prec ) = 0.72530E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6664
|
|
2.9973 2.7497 2.3621 2.3621 1.9469 1.4543 1.1844 1.1844 1.1324 0.9777
|
|
0.8480 0.7971
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42994676
|
|
-V(xc)+E(xc) XCENC = 1.59008797
|
|
PAW double counting = 10.37175419 -10.35507346
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65865370
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.48183176 eV
|
|
|
|
energy without entropy = -23.48183176
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.175 46.565
|
|
dielectric tensor component 3 : -0.000 -0.024 7.308
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0618: real time 0.0619
|
|
FORNL : cpu time 23.6303: real time 23.7412
|
|
STRESS: cpu time 81.5668: real time 81.9821
|
|
FORCOR: cpu time 0.1233: real time 0.1236
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORLOC: cpu time 0.0852: real time 0.0855
|
|
FORNL : cpu time 23.6557: real time 23.7854
|
|
STRESS: cpu time 81.4919: real time 81.9608
|
|
FORCOR: cpu time 0.1231: real time 0.1238
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORNLD: cpu time 73.6591: real time 74.0415
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.49950 -0.00003 -0.00020 ( 1.94817 -0.00000 -0.00000)
|
|
-0.00003 43.52267 -1.59373 ( -0.00000 1.94606 -0.04809)
|
|
-0.00022 -1.59376-81.69483 ( -0.00000 -0.04809 -3.82455)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52172 -0.00000 -0.00000
|
|
-0.00000 0.52199 -0.01911
|
|
-0.00000 -0.01911 -0.97982
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.54402 0.88294 2.52650 0.00000 0.00383 2.63060 ( 0.21286 4.00000)
|
|
1.54402 4.44870 7.58139 -0.00000 0.00400 2.63057 ( 0.21286 4.00000)
|
|
0.00000 10.68907 10.10826 0.00001 0.00032 2.90982 ( 0.21280 4.00000)
|
|
0.00000 10.68907 5.05336 -0.00000 0.00093 2.90988 ( 0.21280 4.00000)
|
|
0.00000 3.55726 2.52650 0.00001 0.00384 2.63060 ( 0.21286 4.00000)
|
|
0.00000 1.77437 7.58139 0.00000 0.00401 2.63054 ( 0.21286 4.00000)
|
|
1.54402 2.66610 10.10826 0.00001 0.00031 2.90983 ( 0.21280 4.00000)
|
|
1.54402 2.66610 5.05336 0.00001 0.00095 2.90989 ( 0.21280 4.00000)
|
|
1.54402 6.23158 2.52650 0.00000 0.00384 2.63060 ( 0.21286 4.00000)
|
|
1.54402 9.79735 7.58139 0.00000 0.00402 2.63055 ( 0.21286 4.00000)
|
|
0.00000 5.34042 10.10826 0.00001 0.00031 2.90983 ( 0.21280 4.00000)
|
|
0.00000 5.34042 5.05336 0.00000 0.00095 2.90989 ( 0.21280 4.00000)
|
|
0.00000 8.90591 2.52650 0.00000 0.00384 2.63060 ( 0.21286 4.00000)
|
|
0.00000 7.12302 7.58139 0.00001 0.00400 2.63057 ( 0.21286 4.00000)
|
|
1.54402 8.01475 10.10826 -0.00000 0.00032 2.90983 ( 0.21280 4.00000)
|
|
1.54402 8.01475 5.05336 -0.00001 0.00094 2.90989 ( 0.21280 4.00000)
|
|
4.63208 0.88294 2.52650 0.00000 0.00385 2.63060 ( 0.21286 4.00000)
|
|
4.63208 4.44870 7.58139 0.00001 0.00401 2.63058 ( 0.21286 4.00000)
|
|
3.08805 10.68907 10.10826 0.00000 0.00032 2.90983 ( 0.21280 4.00000)
|
|
3.08805 10.68907 5.05336 -0.00001 0.00095 2.90989 ( 0.21280 4.00000)
|
|
3.08805 3.55726 2.52650 -0.00001 0.00384 2.63060 ( 0.21286 4.00000)
|
|
3.08805 1.77437 7.58139 0.00001 0.00401 2.63056 ( 0.21286 4.00000)
|
|
4.63208 2.66610 10.10826 -0.00002 0.00031 2.90982 ( 0.21280 4.00000)
|
|
4.63208 2.66610 5.05336 -0.00000 0.00094 2.90988 ( 0.21280 4.00000)
|
|
4.63208 6.23158 2.52650 0.00001 0.00384 2.63059 ( 0.21286 4.00000)
|
|
4.63208 9.79735 7.58139 0.00001 0.00401 2.63055 ( 0.21286 4.00000)
|
|
3.08805 5.34042 10.10826 -0.00001 0.00032 2.90983 ( 0.21280 4.00000)
|
|
3.08805 5.34042 5.05336 -0.00000 0.00094 2.90989 ( 0.21280 4.00000)
|
|
3.08805 8.90591 2.52650 -0.00001 0.00384 2.63059 ( 0.21286 4.00000)
|
|
3.08805 7.12302 7.58139 -0.00000 0.00401 2.63057 ( 0.21286 4.00000)
|
|
4.63208 8.01475 10.10826 -0.00000 0.00032 2.90982 ( 0.21280 4.00000)
|
|
4.63208 8.01475 5.05336 0.00000 0.00094 2.90988 ( 0.21280 4.00000)
|
|
7.72012 0.88294 2.52650 -0.00000 0.00383 2.63060 ( 0.21286 4.00000)
|
|
7.72012 4.44870 7.58139 -0.00001 0.00402 2.63053 ( 0.21286 4.00000)
|
|
6.17610 10.68907 10.10826 0.00000 0.00030 2.90983 ( 0.21280 4.00000)
|
|
6.17610 10.68907 5.05336 0.00000 0.00095 2.90989 ( 0.21280 4.00000)
|
|
6.17610 3.55726 2.52650 0.00001 0.00385 2.63060 ( 0.21286 4.00000)
|
|
6.17610 1.77437 7.58139 0.00000 0.00401 2.63055 ( 0.21286 4.00000)
|
|
7.72012 2.66610 10.10826 0.00001 0.00031 2.90982 ( 0.21280 4.00000)
|
|
7.72012 2.66610 5.05336 0.00000 0.00093 2.90989 ( 0.21280 4.00000)
|
|
7.72012 6.23158 2.52650 -0.00001 0.00384 2.63061 ( 0.21286 4.00000)
|
|
7.72012 9.79735 7.58139 0.00001 0.00401 2.63056 ( 0.21286 4.00000)
|
|
6.17610 5.34042 10.10826 -0.00001 0.00033 2.90983 ( 0.21280 4.00000)
|
|
6.17610 5.34042 5.05336 0.00000 0.00094 2.90989 ( 0.21280 4.00000)
|
|
6.17610 8.90591 2.52650 0.00001 0.00383 2.63060 ( 0.21286 4.00000)
|
|
6.17610 7.12302 7.58139 0.00000 0.00401 2.63055 ( 0.21286 4.00000)
|
|
7.72012 8.01475 10.10826 0.00001 0.00031 2.90983 ( 0.21280 4.00000)
|
|
7.72012 8.01475 5.05336 0.00000 0.00096 2.90990 ( 0.21280 4.00000)
|
|
10.80818 0.88294 2.52650 0.00001 0.00384 2.63060 ( 0.21286 4.00000)
|
|
10.80818 4.44870 7.58139 0.00000 0.00400 2.63055 ( 0.21286 4.00000)
|
|
9.26415 10.68907 10.10826 -0.00002 0.00032 2.90983 ( 0.21280 4.00000)
|
|
9.26415 10.68907 5.05336 -0.00002 0.00092 2.90989 ( 0.21280 4.00000)
|
|
9.26415 3.55726 2.52650 -0.00001 0.00383 2.63060 ( 0.21286 4.00000)
|
|
9.26415 1.77437 7.58139 -0.00001 0.00402 2.63055 ( 0.21286 4.00000)
|
|
10.80818 2.66610 10.10826 0.00000 0.00033 2.90982 ( 0.21280 4.00000)
|
|
10.80818 2.66610 5.05336 -0.00001 0.00094 2.90989 ( 0.21280 4.00000)
|
|
10.80818 6.23158 2.52650 -0.00000 0.00384 2.63059 ( 0.21286 4.00000)
|
|
10.80818 9.79735 7.58139 0.00000 0.00400 2.63056 ( 0.21286 4.00000)
|
|
9.26415 5.34042 10.10826 -0.00000 0.00032 2.90982 ( 0.21280 4.00000)
|
|
9.26415 5.34042 5.05336 -0.00001 0.00096 2.90988 ( 0.21280 4.00000)
|
|
9.26415 8.90591 2.52650 0.00000 0.00383 2.63060 ( 0.21286 4.00000)
|
|
9.26415 7.12302 7.58139 0.00000 0.00401 2.63056 ( 0.21286 4.00000)
|
|
10.80818 8.01475 10.10826 -0.00001 0.00031 2.90983 ( 0.21280 4.00000)
|
|
10.80818 8.01475 5.05336 -0.00001 0.00094 2.90988 ( 0.21280 4.00000)
|
|
1.54402 0.91058 4.42749 0.00001 0.00378 -2.73341 ( -0.08975 4.00000)
|
|
1.54402 4.47634 9.48240 0.00001 0.00412 -2.73333 ( -0.08975 4.00000)
|
|
12.35220 0.02000 1.89351 0.00001 -0.00823 -2.80434 ( -0.08959 4.00000)
|
|
12.35220 0.02000 6.94843 0.00001 -0.00876 -2.80441 ( -0.08959 4.00000)
|
|
12.35220 3.58490 4.42749 0.00001 0.00383 -2.73342 ( -0.08975 4.00000)
|
|
12.35220 1.80201 9.48240 -0.00000 0.00410 -2.73336 ( -0.08975 4.00000)
|
|
1.54402 2.69433 1.89351 -0.00002 -0.00819 -2.80432 ( -0.08959 4.00000)
|
|
1.54402 2.69433 6.94843 -0.00000 -0.00875 -2.80436 ( -0.08959 4.00000)
|
|
1.54402 6.25923 4.42749 -0.00002 0.00383 -2.73342 ( -0.08975 4.00000)
|
|
1.54402 9.82499 9.48240 -0.00001 0.00412 -2.73332 ( -0.08975 4.00000)
|
|
12.35220 5.36865 1.89351 0.00002 -0.00821 -2.80432 ( -0.08959 4.00000)
|
|
12.35220 5.36865 6.94843 0.00001 -0.00875 -2.80433 ( -0.08959 4.00000)
|
|
12.35220 8.93355 4.42749 -0.00000 0.00383 -2.73345 ( -0.08975 4.00000)
|
|
12.35220 7.15066 9.48240 -0.00001 0.00413 -2.73329 ( -0.08975 4.00000)
|
|
1.54402 8.04298 1.89351 0.00003 -0.00821 -2.80431 ( -0.08959 4.00000)
|
|
1.54402 8.04298 6.94843 -0.00003 -0.00875 -2.80435 ( -0.08959 4.00000)
|
|
4.63208 0.91058 4.42749 0.00001 0.00383 -2.73343 ( -0.08975 4.00000)
|
|
4.63208 4.47634 9.48240 -0.00000 0.00415 -2.73332 ( -0.08975 4.00000)
|
|
3.08805 0.02000 1.89351 -0.00001 -0.00818 -2.80429 ( -0.08959 4.00000)
|
|
3.08805 0.02000 6.94843 -0.00001 -0.00875 -2.80435 ( -0.08959 4.00000)
|
|
3.08805 3.58490 4.42749 -0.00001 0.00381 -2.73343 ( -0.08975 4.00000)
|
|
3.08805 1.80201 9.48240 0.00003 0.00413 -2.73330 ( -0.08975 4.00000)
|
|
4.63208 2.69433 1.89351 -0.00002 -0.00821 -2.80432 ( -0.08959 4.00000)
|
|
4.63208 2.69433 6.94843 -0.00001 -0.00878 -2.80436 ( -0.08959 4.00000)
|
|
4.63208 6.25923 4.42749 0.00001 0.00385 -2.73343 ( -0.08975 4.00000)
|
|
4.63208 9.82499 9.48240 0.00001 0.00411 -2.73329 ( -0.08975 4.00000)
|
|
3.08805 5.36865 1.89351 -0.00004 -0.00824 -2.80429 ( -0.08959 4.00000)
|
|
3.08805 5.36865 6.94843 -0.00002 -0.00875 -2.80436 ( -0.08959 4.00000)
|
|
3.08805 8.93355 4.42749 0.00002 0.00384 -2.73341 ( -0.08975 4.00000)
|
|
3.08805 7.15066 9.48240 0.00000 0.00413 -2.73332 ( -0.08975 4.00000)
|
|
4.63208 8.04298 1.89351 -0.00000 -0.00827 -2.80432 ( -0.08959 4.00000)
|
|
4.63208 8.04298 6.94843 -0.00001 -0.00874 -2.80437 ( -0.08959 4.00000)
|
|
7.72012 0.91058 4.42749 -0.00001 0.00383 -2.73342 ( -0.08975 4.00000)
|
|
7.72012 4.47634 9.48240 -0.00002 0.00410 -2.73336 ( -0.08975 4.00000)
|
|
6.17610 0.02000 1.89351 0.00001 -0.00821 -2.80433 ( -0.08959 4.00000)
|
|
6.17610 0.02000 6.94843 -0.00001 -0.00876 -2.80436 ( -0.08959 4.00000)
|
|
6.17610 3.58490 4.42749 0.00001 0.00382 -2.73346 ( -0.08975 4.00000)
|
|
6.17610 1.80201 9.48240 0.00001 0.00412 -2.73331 ( -0.08975 4.00000)
|
|
7.72012 2.69433 1.89351 0.00002 -0.00821 -2.80432 ( -0.08959 4.00000)
|
|
7.72012 2.69433 6.94843 -0.00003 -0.00876 -2.80440 ( -0.08959 4.00000)
|
|
7.72012 6.25923 4.42749 0.00001 0.00379 -2.73340 ( -0.08975 4.00000)
|
|
7.72012 9.82499 9.48240 0.00002 0.00413 -2.73330 ( -0.08975 4.00000)
|
|
6.17610 5.36865 1.89351 0.00001 -0.00823 -2.80431 ( -0.08959 4.00000)
|
|
6.17610 5.36865 6.94843 -0.00001 -0.00876 -2.80437 ( -0.08959 4.00000)
|
|
6.17610 8.93355 4.42749 0.00000 0.00381 -2.73342 ( -0.08975 4.00000)
|
|
6.17610 7.15066 9.48240 -0.00001 0.00412 -2.73334 ( -0.08975 4.00000)
|
|
7.72012 8.04298 1.89351 -0.00001 -0.00820 -2.80429 ( -0.08959 4.00000)
|
|
7.72012 8.04298 6.94843 0.00002 -0.00875 -2.80435 ( -0.08959 4.00000)
|
|
10.80818 0.91058 4.42749 0.00002 0.00384 -2.73341 ( -0.08975 4.00000)
|
|
10.80818 4.47634 9.48240 0.00001 0.00411 -2.73328 ( -0.08975 4.00000)
|
|
9.26415 0.02000 1.89351 -0.00002 -0.00822 -2.80432 ( -0.08959 4.00000)
|
|
9.26415 0.02000 6.94843 -0.00005 -0.00876 -2.80438 ( -0.08959 4.00000)
|
|
9.26415 3.58490 4.42749 0.00002 0.00379 -2.73340 ( -0.08975 4.00000)
|
|
9.26415 1.80201 9.48240 -0.00001 0.00412 -2.73333 ( -0.08975 4.00000)
|
|
10.80818 2.69433 1.89351 0.00001 -0.00824 -2.80434 ( -0.08959 4.00000)
|
|
10.80818 2.69433 6.94843 0.00002 -0.00872 -2.80435 ( -0.08959 4.00000)
|
|
10.80818 6.25923 4.42749 -0.00001 0.00382 -2.73344 ( -0.08975 4.00000)
|
|
10.80818 9.82499 9.48240 -0.00001 0.00411 -2.73333 ( -0.08975 4.00000)
|
|
9.26415 5.36865 1.89351 -0.00002 -0.00820 -2.80430 ( -0.08959 4.00000)
|
|
9.26415 5.36865 6.94843 -0.00001 -0.00875 -2.80437 ( -0.08959 4.00000)
|
|
9.26415 8.93355 4.42749 0.00001 0.00383 -2.73344 ( -0.08975 4.00000)
|
|
9.26415 7.15066 9.48240 0.00001 0.00410 -2.73331 ( -0.08975 4.00000)
|
|
10.80818 8.04298 1.89351 -0.00003 -0.00821 -2.80431 ( -0.08959 4.00000)
|
|
10.80818 8.04298 6.94843 -0.00004 -0.00878 -2.80438 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00013 0.00116 0.08719
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.010567 -0.000001 -0.000003
|
|
-0.000009 7.013715 -0.023726
|
|
-0.000004 -0.023709 7.307591
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.010567 -0.000001 -0.000003
|
|
-0.000009 7.013715 -0.023726
|
|
-0.000004 -0.023709 7.307591
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00141 0.00068 0.00054 -1.33018 0.00018 48.58772
|
|
y 2.22139 -0.41564 1.73452 0.00005 48.68732 0.00018
|
|
z 43.49950 43.52267 -81.69483 -0.00003 -1.59376 -0.00020
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00002 0.00001 0.00001 -0.01595 0.00000 0.58274
|
|
y 0.02664 -0.00499 0.02080 0.00000 0.58394 0.00000
|
|
z 0.52172 0.52199 -0.97982 -0.00000 -0.01911 -0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.67522 0.00001 -0.00001
|
|
2 0.00001 2.66929 0.00264
|
|
3 0.00000 0.00382 2.62992
|
|
ion 2
|
|
1 2.66619 -0.00001 0.00000
|
|
2 -0.00001 2.67839 0.00255
|
|
3 -0.00000 0.00399 2.62989
|
|
ion 3
|
|
1 2.67852 0.00001 0.00000
|
|
2 0.00000 2.68121 -0.00283
|
|
3 0.00001 0.00031 2.90914
|
|
ion 4
|
|
1 2.67843 -0.00000 0.00000
|
|
2 0.00000 2.68140 -0.00218
|
|
3 0.00000 0.00092 2.90920
|
|
ion 5
|
|
1 2.67523 0.00000 -0.00000
|
|
2 -0.00000 2.66929 0.00264
|
|
3 0.00001 0.00383 2.62991
|
|
ion 6
|
|
1 2.66619 -0.00000 0.00001
|
|
2 0.00000 2.67836 0.00254
|
|
3 0.00000 0.00400 2.62986
|
|
ion 7
|
|
1 2.67850 0.00001 -0.00000
|
|
2 0.00000 2.68123 -0.00282
|
|
3 0.00001 0.00030 2.90914
|
|
ion 8
|
|
1 2.67843 0.00000 0.00001
|
|
2 -0.00000 2.68140 -0.00219
|
|
3 0.00001 0.00094 2.90921
|
|
ion 9
|
|
1 2.67523 -0.00000 -0.00000
|
|
2 -0.00001 2.66928 0.00265
|
|
3 0.00000 0.00383 2.62992
|
|
ion 10
|
|
1 2.66620 -0.00001 0.00001
|
|
2 -0.00001 2.67837 0.00253
|
|
3 0.00000 0.00401 2.62987
|
|
ion 11
|
|
1 2.67851 -0.00001 -0.00001
|
|
2 -0.00000 2.68122 -0.00283
|
|
3 0.00001 0.00030 2.90915
|
|
ion 12
|
|
1 2.67844 -0.00000 0.00000
|
|
2 0.00001 2.68140 -0.00217
|
|
3 0.00001 0.00094 2.90921
|
|
ion 13
|
|
1 2.67523 0.00001 -0.00001
|
|
2 -0.00002 2.66929 0.00264
|
|
3 0.00001 0.00383 2.62992
|
|
ion 14
|
|
1 2.66619 -0.00000 0.00001
|
|
2 -0.00000 2.67838 0.00255
|
|
3 0.00001 0.00399 2.62989
|
|
ion 15
|
|
1 2.67851 -0.00000 0.00001
|
|
2 -0.00000 2.68121 -0.00283
|
|
3 -0.00000 0.00031 2.90915
|
|
ion 16
|
|
1 2.67844 -0.00001 0.00000
|
|
2 0.00000 2.68139 -0.00217
|
|
3 -0.00001 0.00093 2.90921
|
|
ion 17
|
|
1 2.67523 0.00000 0.00000
|
|
2 0.00001 2.66928 0.00263
|
|
3 0.00000 0.00384 2.62992
|
|
ion 18
|
|
1 2.66619 -0.00001 -0.00001
|
|
2 -0.00001 2.67838 0.00254
|
|
3 0.00001 0.00400 2.62990
|
|
ion 19
|
|
1 2.67851 -0.00000 0.00000
|
|
2 -0.00001 2.68122 -0.00283
|
|
3 0.00000 0.00031 2.90915
|
|
ion 20
|
|
1 2.67843 -0.00001 0.00001
|
|
2 -0.00001 2.68140 -0.00218
|
|
3 -0.00000 0.00094 2.90921
|
|
ion 21
|
|
1 2.67524 0.00000 0.00000
|
|
2 0.00001 2.66929 0.00264
|
|
3 -0.00001 0.00384 2.62992
|
|
ion 22
|
|
1 2.66619 -0.00001 -0.00001
|
|
2 0.00000 2.67838 0.00254
|
|
3 0.00001 0.00400 2.62988
|
|
ion 23
|
|
1 2.67852 -0.00000 0.00001
|
|
2 0.00001 2.68122 -0.00282
|
|
3 -0.00001 0.00030 2.90913
|
|
ion 24
|
|
1 2.67844 -0.00001 0.00001
|
|
2 0.00000 2.68140 -0.00217
|
|
3 0.00000 0.00093 2.90920
|
|
ion 25
|
|
1 2.67523 -0.00000 -0.00001
|
|
2 -0.00001 2.66929 0.00264
|
|
3 0.00001 0.00383 2.62991
|
|
ion 26
|
|
1 2.66619 -0.00000 0.00001
|
|
2 0.00001 2.67838 0.00255
|
|
3 0.00001 0.00400 2.62987
|
|
ion 27
|
|
1 2.67850 0.00000 0.00000
|
|
2 -0.00000 2.68122 -0.00283
|
|
3 -0.00000 0.00031 2.90915
|
|
ion 28
|
|
1 2.67843 -0.00000 0.00000
|
|
2 -0.00002 2.68140 -0.00217
|
|
3 -0.00000 0.00093 2.90920
|
|
ion 29
|
|
1 2.67523 0.00000 0.00001
|
|
2 0.00001 2.66930 0.00264
|
|
3 -0.00001 0.00383 2.62991
|
|
ion 30
|
|
1 2.66619 -0.00001 0.00001
|
|
2 -0.00001 2.67837 0.00254
|
|
3 0.00000 0.00400 2.62989
|
|
ion 31
|
|
1 2.67851 -0.00000 -0.00001
|
|
2 -0.00000 2.68121 -0.00284
|
|
3 -0.00000 0.00031 2.90914
|
|
ion 32
|
|
1 2.67844 -0.00001 0.00000
|
|
2 -0.00001 2.68140 -0.00218
|
|
3 0.00000 0.00093 2.90920
|
|
ion 33
|
|
1 2.67522 -0.00001 -0.00000
|
|
2 0.00000 2.66929 0.00263
|
|
3 -0.00000 0.00382 2.62992
|
|
ion 34
|
|
1 2.66619 -0.00000 0.00001
|
|
2 -0.00000 2.67837 0.00255
|
|
3 -0.00000 0.00401 2.62985
|
|
ion 35
|
|
1 2.67852 -0.00001 0.00000
|
|
2 0.00000 2.68123 -0.00283
|
|
3 0.00000 0.00029 2.90915
|
|
ion 36
|
|
1 2.67843 -0.00001 -0.00000
|
|
2 -0.00000 2.68140 -0.00217
|
|
3 0.00000 0.00094 2.90921
|
|
ion 37
|
|
1 2.67523 0.00001 -0.00001
|
|
2 -0.00001 2.66928 0.00264
|
|
3 0.00001 0.00384 2.62992
|
|
ion 38
|
|
1 2.66618 -0.00001 -0.00000
|
|
2 -0.00000 2.67838 0.00255
|
|
3 0.00000 0.00400 2.62987
|
|
ion 39
|
|
1 2.67852 -0.00001 0.00000
|
|
2 -0.00000 2.68121 -0.00283
|
|
3 0.00001 0.00030 2.90914
|
|
ion 40
|
|
1 2.67843 0.00000 0.00000
|
|
2 -0.00000 2.68140 -0.00218
|
|
3 0.00000 0.00092 2.90921
|
|
ion 41
|
|
1 2.67522 0.00001 -0.00000
|
|
2 0.00001 2.66930 0.00263
|
|
3 -0.00001 0.00383 2.62993
|
|
ion 42
|
|
1 2.66619 -0.00002 -0.00001
|
|
2 0.00000 2.67839 0.00254
|
|
3 0.00001 0.00400 2.62988
|
|
ion 43
|
|
1 2.67852 0.00002 0.00001
|
|
2 0.00001 2.68122 -0.00284
|
|
3 -0.00001 0.00032 2.90915
|
|
ion 44
|
|
1 2.67843 0.00000 -0.00000
|
|
2 0.00001 2.68140 -0.00218
|
|
3 0.00000 0.00093 2.90921
|
|
ion 45
|
|
1 2.67523 -0.00000 0.00001
|
|
2 0.00000 2.66929 0.00263
|
|
3 0.00001 0.00382 2.62992
|
|
ion 46
|
|
1 2.66619 0.00000 0.00000
|
|
2 0.00000 2.67837 0.00254
|
|
3 0.00000 0.00400 2.62987
|
|
ion 47
|
|
1 2.67850 -0.00000 -0.00000
|
|
2 0.00000 2.68122 -0.00282
|
|
3 0.00001 0.00031 2.90915
|
|
ion 48
|
|
1 2.67843 -0.00000 0.00001
|
|
2 -0.00000 2.68141 -0.00218
|
|
3 0.00001 0.00095 2.90922
|
|
ion 49
|
|
1 2.67523 0.00001 -0.00000
|
|
2 -0.00001 2.66929 0.00263
|
|
3 0.00001 0.00383 2.62992
|
|
ion 50
|
|
1 2.66619 -0.00000 0.00001
|
|
2 0.00001 2.67838 0.00254
|
|
3 0.00001 0.00399 2.62987
|
|
ion 51
|
|
1 2.67852 -0.00000 0.00000
|
|
2 -0.00000 2.68122 -0.00282
|
|
3 -0.00002 0.00031 2.90914
|
|
ion 52
|
|
1 2.67843 -0.00001 0.00000
|
|
2 -0.00001 2.68140 -0.00216
|
|
3 -0.00001 0.00091 2.90921
|
|
ion 53
|
|
1 2.67523 -0.00001 0.00001
|
|
2 0.00001 2.66930 0.00264
|
|
3 -0.00001 0.00382 2.62992
|
|
ion 54
|
|
1 2.66619 -0.00001 0.00001
|
|
2 -0.00001 2.67835 0.00254
|
|
3 -0.00001 0.00401 2.62987
|
|
ion 55
|
|
1 2.67851 0.00000 0.00000
|
|
2 -0.00001 2.68121 -0.00284
|
|
3 0.00001 0.00032 2.90914
|
|
ion 56
|
|
1 2.67844 -0.00000 0.00000
|
|
2 -0.00000 2.68140 -0.00218
|
|
3 -0.00001 0.00093 2.90921
|
|
ion 57
|
|
1 2.67523 0.00001 -0.00000
|
|
2 0.00001 2.66929 0.00263
|
|
3 -0.00000 0.00383 2.62991
|
|
ion 58
|
|
1 2.66619 -0.00001 0.00000
|
|
2 -0.00002 2.67838 0.00254
|
|
3 0.00000 0.00399 2.62988
|
|
ion 59
|
|
1 2.67851 0.00000 0.00000
|
|
2 -0.00001 2.68123 -0.00283
|
|
3 -0.00000 0.00031 2.90914
|
|
ion 60
|
|
1 2.67843 -0.00002 0.00001
|
|
2 -0.00001 2.68140 -0.00219
|
|
3 -0.00001 0.00095 2.90920
|
|
ion 61
|
|
1 2.67523 0.00001 -0.00001
|
|
2 0.00001 2.66930 0.00265
|
|
3 0.00000 0.00382 2.62992
|
|
ion 62
|
|
1 2.66619 -0.00001 -0.00001
|
|
2 0.00001 2.67839 0.00255
|
|
3 0.00000 0.00400 2.62988
|
|
ion 63
|
|
1 2.67852 0.00000 0.00001
|
|
2 0.00000 2.68123 -0.00282
|
|
3 -0.00001 0.00030 2.90915
|
|
ion 64
|
|
1 2.67843 -0.00000 0.00000
|
|
2 -0.00001 2.68141 -0.00218
|
|
3 -0.00001 0.00093 2.90920
|
|
ion 65
|
|
1 -2.69831 0.00002 0.00000
|
|
2 0.00002 -2.69895 0.00118
|
|
3 0.00001 0.00377 -2.73410
|
|
ion 66
|
|
1 -2.69600 -0.00000 -0.00002
|
|
2 -0.00001 -2.70112 0.00205
|
|
3 0.00001 0.00411 -2.73401
|
|
ion 67
|
|
1 -2.65222 -0.00000 -0.00001
|
|
2 -0.00001 -2.65474 -0.00162
|
|
3 0.00001 -0.00824 -2.80502
|
|
ion 68
|
|
1 -2.65181 -0.00000 -0.00000
|
|
2 0.00001 -2.65547 -0.00179
|
|
3 0.00001 -0.00877 -2.80509
|
|
ion 69
|
|
1 -2.69832 0.00000 0.00001
|
|
2 0.00001 -2.69896 0.00117
|
|
3 0.00001 0.00383 -2.73411
|
|
ion 70
|
|
1 -2.69601 0.00001 0.00001
|
|
2 0.00001 -2.70112 0.00205
|
|
3 -0.00000 0.00409 -2.73404
|
|
ion 71
|
|
1 -2.65224 0.00002 -0.00001
|
|
2 -0.00001 -2.65476 -0.00169
|
|
3 -0.00001 -0.00820 -2.80500
|
|
ion 72
|
|
1 -2.65180 -0.00000 0.00001
|
|
2 -0.00001 -2.65547 -0.00177
|
|
3 -0.00000 -0.00876 -2.80504
|
|
ion 73
|
|
1 -2.69832 -0.00001 0.00000
|
|
2 0.00001 -2.69898 0.00119
|
|
3 -0.00001 0.00382 -2.73410
|
|
ion 74
|
|
1 -2.69602 0.00000 0.00001
|
|
2 0.00002 -2.70112 0.00208
|
|
3 -0.00001 0.00411 -2.73400
|
|
ion 75
|
|
1 -2.65224 -0.00000 0.00000
|
|
2 -0.00000 -2.65478 -0.00163
|
|
3 0.00002 -0.00822 -2.80500
|
|
ion 76
|
|
1 -2.65179 -0.00000 -0.00001
|
|
2 -0.00001 -2.65544 -0.00175
|
|
3 0.00001 -0.00876 -2.80501
|
|
ion 77
|
|
1 -2.69832 0.00002 -0.00001
|
|
2 0.00001 -2.69898 0.00115
|
|
3 -0.00000 0.00382 -2.73413
|
|
ion 78
|
|
1 -2.69601 0.00000 -0.00001
|
|
2 -0.00000 -2.70110 0.00207
|
|
3 -0.00000 0.00412 -2.73397
|
|
ion 79
|
|
1 -2.65224 -0.00001 0.00000
|
|
2 -0.00001 -2.65478 -0.00164
|
|
3 0.00003 -0.00822 -2.80499
|
|
ion 80
|
|
1 -2.65180 -0.00000 -0.00001
|
|
2 0.00002 -2.65544 -0.00176
|
|
3 -0.00003 -0.00876 -2.80504
|
|
ion 81
|
|
1 -2.69831 0.00001 -0.00000
|
|
2 0.00000 -2.69897 0.00116
|
|
3 0.00001 0.00382 -2.73411
|
|
ion 82
|
|
1 -2.69600 0.00000 0.00002
|
|
2 0.00001 -2.70111 0.00206
|
|
3 -0.00000 0.00414 -2.73400
|
|
ion 83
|
|
1 -2.65224 -0.00001 -0.00000
|
|
2 0.00000 -2.65476 -0.00164
|
|
3 -0.00001 -0.00819 -2.80497
|
|
ion 84
|
|
1 -2.65181 0.00001 0.00001
|
|
2 0.00001 -2.65546 -0.00175
|
|
3 -0.00001 -0.00876 -2.80503
|
|
ion 85
|
|
1 -2.69833 0.00001 -0.00000
|
|
2 -0.00001 -2.69897 0.00116
|
|
3 -0.00000 0.00380 -2.73411
|
|
ion 86
|
|
1 -2.69601 0.00001 0.00000
|
|
2 0.00000 -2.70109 0.00207
|
|
3 0.00003 0.00412 -2.73399
|
|
ion 87
|
|
1 -2.65224 -0.00001 0.00002
|
|
2 0.00001 -2.65478 -0.00165
|
|
3 -0.00002 -0.00822 -2.80500
|
|
ion 88
|
|
1 -2.65178 -0.00000 -0.00001
|
|
2 -0.00001 -2.65543 -0.00177
|
|
3 -0.00001 -0.00879 -2.80504
|
|
ion 89
|
|
1 -2.69831 0.00003 -0.00000
|
|
2 -0.00000 -2.69894 0.00118
|
|
3 0.00001 0.00384 -2.73411
|
|
ion 90
|
|
1 -2.69601 -0.00000 -0.00001
|
|
2 -0.00000 -2.70111 0.00205
|
|
3 0.00001 0.00410 -2.73398
|
|
ion 91
|
|
1 -2.65224 0.00001 0.00002
|
|
2 0.00001 -2.65478 -0.00164
|
|
3 -0.00004 -0.00824 -2.80497
|
|
ion 92
|
|
1 -2.65179 -0.00001 -0.00001
|
|
2 -0.00001 -2.65543 -0.00177
|
|
3 -0.00002 -0.00876 -2.80504
|
|
ion 93
|
|
1 -2.69831 0.00002 -0.00001
|
|
2 -0.00000 -2.69895 0.00118
|
|
3 0.00002 0.00383 -2.73409
|
|
ion 94
|
|
1 -2.69601 -0.00001 -0.00002
|
|
2 0.00001 -2.70112 0.00207
|
|
3 0.00000 0.00412 -2.73400
|
|
ion 95
|
|
1 -2.65224 0.00000 -0.00001
|
|
2 -0.00002 -2.65475 -0.00162
|
|
3 -0.00000 -0.00828 -2.80501
|
|
ion 96
|
|
1 -2.65182 0.00000 0.00000
|
|
2 0.00002 -2.65547 -0.00176
|
|
3 -0.00001 -0.00875 -2.80505
|
|
ion 97
|
|
1 -2.69833 -0.00003 -0.00000
|
|
2 0.00000 -2.69897 0.00116
|
|
3 -0.00001 0.00382 -2.73410
|
|
ion 98
|
|
1 -2.69600 0.00000 -0.00001
|
|
2 0.00001 -2.70111 0.00207
|
|
3 -0.00002 0.00409 -2.73404
|
|
ion 99
|
|
1 -2.65223 0.00000 -0.00000
|
|
2 -0.00001 -2.65478 -0.00167
|
|
3 0.00001 -0.00822 -2.80501
|
|
ion 100
|
|
1 -2.65181 -0.00000 -0.00002
|
|
2 -0.00001 -2.65544 -0.00177
|
|
3 -0.00001 -0.00877 -2.80504
|
|
ion 101
|
|
1 -2.69831 0.00001 -0.00000
|
|
2 0.00001 -2.69897 0.00118
|
|
3 0.00001 0.00381 -2.73414
|
|
ion 102
|
|
1 -2.69600 -0.00002 -0.00002
|
|
2 -0.00000 -2.70110 0.00207
|
|
3 0.00001 0.00411 -2.73399
|
|
ion 103
|
|
1 -2.65224 0.00000 0.00000
|
|
2 0.00000 -2.65477 -0.00165
|
|
3 0.00002 -0.00822 -2.80500
|
|
ion 104
|
|
1 -2.65180 -0.00000 0.00001
|
|
2 0.00002 -2.65545 -0.00176
|
|
3 -0.00003 -0.00877 -2.80508
|
|
ion 105
|
|
1 -2.69831 0.00002 -0.00000
|
|
2 0.00000 -2.69896 0.00117
|
|
3 0.00001 0.00378 -2.73409
|
|
ion 106
|
|
1 -2.69601 -0.00001 -0.00001
|
|
2 -0.00000 -2.70109 0.00205
|
|
3 0.00003 0.00412 -2.73398
|
|
ion 107
|
|
1 -2.65224 -0.00000 -0.00001
|
|
2 -0.00001 -2.65475 -0.00162
|
|
3 0.00001 -0.00824 -2.80500
|
|
ion 108
|
|
1 -2.65180 -0.00000 -0.00000
|
|
2 0.00002 -2.65547 -0.00178
|
|
3 -0.00001 -0.00877 -2.80505
|
|
ion 109
|
|
1 -2.69832 -0.00001 -0.00001
|
|
2 0.00001 -2.69896 0.00117
|
|
3 0.00001 0.00380 -2.73410
|
|
ion 110
|
|
1 -2.69600 0.00000 -0.00001
|
|
2 -0.00001 -2.70111 0.00208
|
|
3 -0.00000 0.00411 -2.73402
|
|
ion 111
|
|
1 -2.65225 0.00001 -0.00000
|
|
2 -0.00002 -2.65477 -0.00166
|
|
3 -0.00001 -0.00821 -2.80497
|
|
ion 112
|
|
1 -2.65181 0.00003 -0.00001
|
|
2 -0.00001 -2.65546 -0.00175
|
|
3 0.00002 -0.00876 -2.80503
|
|
ion 113
|
|
1 -2.69832 0.00003 -0.00001
|
|
2 0.00000 -2.69895 0.00118
|
|
3 0.00002 0.00383 -2.73409
|
|
ion 114
|
|
1 -2.69598 -0.00001 0.00000
|
|
2 -0.00000 -2.70110 0.00208
|
|
3 0.00001 0.00410 -2.73396
|
|
ion 115
|
|
1 -2.65224 -0.00001 0.00001
|
|
2 0.00001 -2.65477 -0.00163
|
|
3 -0.00002 -0.00823 -2.80500
|
|
ion 116
|
|
1 -2.65179 0.00001 0.00000
|
|
2 0.00000 -2.65545 -0.00178
|
|
3 -0.00005 -0.00877 -2.80506
|
|
ion 117
|
|
1 -2.69832 0.00002 -0.00001
|
|
2 -0.00001 -2.69897 0.00118
|
|
3 0.00002 0.00378 -2.73408
|
|
ion 118
|
|
1 -2.69601 -0.00002 0.00000
|
|
2 0.00001 -2.70112 0.00207
|
|
3 -0.00001 0.00412 -2.73402
|
|
ion 119
|
|
1 -2.65225 -0.00000 -0.00000
|
|
2 -0.00003 -2.65475 -0.00161
|
|
3 0.00001 -0.00825 -2.80502
|
|
ion 120
|
|
1 -2.65184 0.00001 -0.00001
|
|
2 0.00002 -2.65546 -0.00175
|
|
3 0.00002 -0.00873 -2.80503
|
|
ion 121
|
|
1 -2.69831 -0.00001 0.00001
|
|
2 -0.00001 -2.69895 0.00114
|
|
3 -0.00000 0.00381 -2.73412
|
|
ion 122
|
|
1 -2.69602 0.00000 0.00001
|
|
2 0.00000 -2.70111 0.00206
|
|
3 -0.00001 0.00410 -2.73401
|
|
ion 123
|
|
1 -2.65224 0.00001 -0.00001
|
|
2 -0.00000 -2.65475 -0.00166
|
|
3 -0.00002 -0.00820 -2.80498
|
|
ion 124
|
|
1 -2.65181 0.00002 0.00001
|
|
2 0.00000 -2.65547 -0.00176
|
|
3 -0.00001 -0.00876 -2.80505
|
|
ion 125
|
|
1 -2.69830 0.00000 0.00001
|
|
2 0.00000 -2.69896 0.00116
|
|
3 0.00001 0.00383 -2.73412
|
|
ion 126
|
|
1 -2.69600 0.00000 0.00000
|
|
2 -0.00001 -2.70111 0.00208
|
|
3 0.00001 0.00409 -2.73399
|
|
ion 127
|
|
1 -2.65224 -0.00000 0.00001
|
|
2 0.00001 -2.65476 -0.00167
|
|
3 -0.00003 -0.00822 -2.80499
|
|
ion 128
|
|
1 -2.65180 -0.00001 0.00001
|
|
2 -0.00000 -2.65543 -0.00177
|
|
3 -0.00004 -0.00879 -2.80506
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 11120.8415: real time 11184.7903
|
|
4ORBIT: cpu time 0.0000: real time 0.0000
|
|
|
|
total amount of memory used by VASP MPI-rank0 233942. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93358. kBytes
|
|
fftplans : 6383. kBytes
|
|
grid : 24330. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 79478. kBytes
|
|
|
|
|
|
|
|
General timing and accounting informations for this job:
|
|
========================================================
|
|
|
|
Total CPU time used (sec): 11136.205
|
|
User time (sec): 11125.095
|
|
System time (sec): 11.109
|
|
Elapsed time (sec): 11202.068
|
|
|
|
Maximum memory used (kb): 674820.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 2427531
|
|
Major page faults: 2
|
|
Voluntary context switches: 12246
|