11136 lines
452 KiBLFS
Plaintext
11136 lines
452 KiBLFS
Plaintext
vasp.6.4.0 14Feb23 (build May 21 2023 20:53:40) complex
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executed on LinuxIFC date 2024.12.04 20:50:58
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running 28 mpi-ranks, on 1 nodes
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distrk: each k-point on 28 cores, 1 groups
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distr: one band on NCORE= 1 cores, 28 groups
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--------------------------------------------------------------------------------------------------------
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INCAR:
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LWAVE = F
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LCHARG = F
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LELF = F
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LEPSILON = T
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LCALCEPS = F
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PREC = Accurate
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EDIFF = 1E-9
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ISIF = 3
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IBRION = -1
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ISMEAR = 0
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VOSKOWN = 1
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ISYM = 0
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LREAL = F
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POTCAR: PAW_PBE Si 05Jan2001
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POTCAR: PAW_PBE C 08Apr2002
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-----------------------------------------------------------------------------
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| W W AA RRRRR N N II N N GGGG !!! |
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| W W A A R R NN N II NN N G G !!! |
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| W W A A R R N N N II N N N G !!! |
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| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
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| WW WW A A R R N NN II N NN G G |
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| W W A A R R N N II N N GGGG !!! |
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| For optimal performance we recommend to set |
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| NCORE = 2 up to number-of-cores-per-socket |
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| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
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| This setting can greatly improve the performance of VASP for DFT. |
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| The default, NCORE=1 might be grossly inefficient on modern |
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| multi-core architectures or massively parallel machines. Do your |
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| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
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| Unfortunately you need to use the default for GW and RPA |
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| calculations (for HF NCORE is supported but not extensively tested |
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| yet). |
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-----------------------------------------------------------------------------
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POTCAR: PAW_PBE Si 05Jan2001
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VRHFIN =Si: s2p2
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LEXCH = PE
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EATOM = 103.0669 eV, 7.5752 Ry
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TITEL = PAW_PBE Si 05Jan2001
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.500 partial core radius
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POMASS = 28.085; ZVAL = 4.000 mass and valenz
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RCORE = 1.900 outmost cutoff radius
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RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
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ENMAX = 245.345; ENMIN = 184.009 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 322.069
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DEXC = 0.000
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RMAX = 1.950 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.993 radius for radial grids
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RDEPT = 1.837 core radius for aug-charge
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Atomic configuration
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6 entries
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n l j E occ.
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1 0 0.50 -1785.8828 2.0000
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2 0 0.50 -139.4969 2.0000
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2 1 1.50 -95.5546 6.0000
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3 0 0.50 -10.8127 2.0000
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3 1 0.50 -4.0811 2.0000
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3 2 1.50 -4.0817 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -10.8127223 23 1.900
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0 -7.6451159 23 1.900
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1 -4.0811372 23 1.900
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1 2.4879257 23 1.900
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2 -4.0817478 7 1.900
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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POTCAR: PAW_PBE C 08Apr2002
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VRHFIN =C: s2p2
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LEXCH = PE
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EATOM = 147.1560 eV, 10.8157 Ry
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TITEL = PAW_PBE C 08Apr2002
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.200 partial core radius
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POMASS = 12.011; ZVAL = 4.000 mass and valenz
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RCORE = 1.500 outmost cutoff radius
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RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
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ENMAX = 400.000; ENMIN = 300.000 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 644.873
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DEXC = 0.000
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RMAX = 1.529 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.501 radius for radial grids
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RDEPT = 1.300 core radius for aug-charge
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Atomic configuration
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4 entries
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n l j E occ.
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1 0 0.50 -273.3789 2.0000
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2 0 0.50 -13.7508 2.0000
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2 1 0.50 -5.2854 2.0000
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3 2 1.50 -5.4423 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -13.7508458 23 1.200
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0 -8.2022199 23 1.200
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1 -5.2854383 23 1.500
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1 34.0145650 23 1.500
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2 -5.4423304 7 1.500
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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-----------------------------------------------------------------------------
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| ----> ADVICE to this user running VASP <---- |
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| You have a (more or less) 'large supercell' and for larger cells it |
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| might be more efficient to use real-space projection operators. |
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| Therefore, try LREAL= Auto in the INCAR file. |
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| Mind: For very accurate calculation, you might also keep the |
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| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
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-----------------------------------------------------------------------------
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PAW_PBE Si 05Jan2001 :
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energy of atom 1 EATOM= -103.0669
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kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
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PAW_PBE C 08Apr2002 :
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energy of atom 2 EATOM= -147.1560
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kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
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POSCAR: some random comment to make VASP happy
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positions in direct lattice
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No initial velocities read in
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exchange correlation table for LEXCH = 8
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.124 0.083 0.250- 67 1.89 71 1.89 83 1.89 65 1.90 3 3.08 20 3.09 5 3.09 21 3.09
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13 3.09 17 3.09 49 3.09 29 3.09 8 3.09 7 3.09 4 3.10 19 3.11
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2 0.126 0.417 0.750- 92 1.89 72 1.89 76 1.89 66 1.90 28 3.08 11 3.09 22 3.09 30 3.09
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14 3.09 6 3.09 18 3.09 50 3.09 7 3.09 8 3.09 27 3.10 12 3.11
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3 0.002 1.000 1.000- 74 1.89 70 1.89 122 1.89 67 1.90 1 3.08 10 3.09 15 3.09 63 3.09
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7 3.09 55 3.09 19 3.09 51 3.09 6 3.09 13 3.09 58 3.10 49 3.11
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4 0.998 0.000 0.500- 113 1.89 77 1.89 65 1.89 68 1.90 58 3.08 49 3.09 56 3.09 8 3.09
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64 3.09 16 3.09 52 3.09 20 3.09 13 3.09 6 3.09 1 3.10 10 3.11
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5 0.999 0.333 0.250- 119 1.89 75 1.89 71 1.89 69 1.90 55 3.08 8 3.09 1 3.09 49 3.09
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9 3.09 57 3.09 21 3.09 53 3.09 12 3.09 11 3.09 56 3.10 7 3.11
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6 0.001 0.167 0.750- 72 1.89 68 1.89 120 1.89 70 1.90 8 3.08 55 3.09 50 3.09 58 3.09
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10 3.09 2 3.09 54 3.09 22 3.09 3 3.09 4 3.09 7 3.10 56 3.11
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7 0.127 0.250 1.000- 86 1.89 66 1.89 70 1.89 71 1.90 21 3.08 22 3.09 11 3.09 27 3.09
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3 3.09 19 3.09 23 3.09 55 3.09 2 3.09 1 3.09 6 3.10 5 3.11
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8 0.123 0.250 0.500- 69 1.89 65 1.89 85 1.89 72 1.90 6 3.08 5 3.09 20 3.09 4 3.09
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28 3.09 12 3.09 24 3.09 56 3.09 1 3.09 2 3.09 21 3.10 22 3.11
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9 0.124 0.583 0.250- 75 1.89 79 1.89 91 1.89 73 1.90 11 3.08 28 3.09 13 3.09 5 3.09
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21 3.09 29 3.09 25 3.09 57 3.09 16 3.09 15 3.09 12 3.10 27 3.11
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10 0.126 0.917 0.750- 84 1.89 80 1.89 68 1.89 74 1.90 20 3.08 3 3.09 22 3.09 30 3.09
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14 3.09 6 3.09 26 3.09 58 3.09 15 3.09 16 3.09 19 3.10 4 3.11
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11 0.002 0.500 1.000- 66 1.89 78 1.89 114 1.89 75 1.90 9 3.08 2 3.09 7 3.09 15 3.09
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55 3.09 63 3.09 27 3.09 59 3.09 14 3.09 5 3.09 50 3.10 57 3.11
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12 0.998 0.500 0.500- 121 1.89 69 1.89 73 1.89 76 1.90 50 3.08 57 3.09 56 3.09 64 3.09
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8 3.09 16 3.09 60 3.09 28 3.09 5 3.09 14 3.09 9 3.10 2 3.11
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13 0.999 0.833 0.250- 127 1.89 67 1.89 79 1.89 77 1.90 63 3.08 16 3.09 9 3.09 57 3.09
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29 3.09 1 3.09 49 3.09 61 3.09 4 3.09 3 3.09 64 3.10 15 3.11
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14 0.001 0.667 0.750- 80 1.89 76 1.89 128 1.89 78 1.90 16 3.08 63 3.09 58 3.09 50 3.09
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2 3.09 10 3.09 62 3.09 30 3.09 11 3.09 12 3.09 15 3.10 64 3.11
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15 0.127 0.750 1.000- 94 1.89 74 1.89 78 1.89 79 1.90 29 3.08 30 3.09 3 3.09 19 3.09
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11 3.09 27 3.09 31 3.09 63 3.09 10 3.09 9 3.09 14 3.10 13 3.11
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16 0.123 0.750 0.500- 77 1.89 73 1.89 93 1.89 80 1.90 14 3.08 13 3.09 28 3.09 12 3.09
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20 3.09 4 3.09 32 3.09 64 3.09 9 3.09 10 3.09 29 3.10 30 3.11
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17 0.374 0.083 0.250- 83 1.89 87 1.89 99 1.89 81 1.90 19 3.08 36 3.09 21 3.09 37 3.09
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1 3.09 33 3.09 29 3.09 45 3.09 24 3.09 23 3.09 20 3.10 35 3.11
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18 0.376 0.417 0.750- 108 1.89 88 1.89 92 1.89 82 1.90 44 3.08 27 3.09 30 3.09 38 3.09
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22 3.09 46 3.09 34 3.09 2 3.09 23 3.09 24 3.09 43 3.10 28 3.11
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19 0.252 1.000 1.000- 90 1.89 86 1.89 74 1.89 83 1.90 17 3.08 26 3.09 15 3.09 31 3.09
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7 3.09 23 3.09 3 3.09 35 3.09 22 3.09 29 3.09 10 3.10 1 3.11
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20 0.248 0.000 0.500- 65 1.89 93 1.89 81 1.89 84 1.90 10 3.08 1 3.09 8 3.09 24 3.09
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16 3.09 32 3.09 36 3.09 4 3.09 29 3.09 22 3.09 17 3.10 26 3.11
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21 0.249 0.333 0.250- 71 1.89 91 1.89 87 1.89 85 1.90 7 3.08 24 3.09 17 3.09 1 3.09
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9 3.09 25 3.09 5 3.09 37 3.09 28 3.09 27 3.09 8 3.10 23 3.11
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22 0.251 0.167 0.750- 88 1.89 84 1.89 72 1.89 86 1.90 24 3.08 7 3.09 10 3.09 18 3.09
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2 3.09 26 3.09 38 3.09 6 3.09 19 3.09 20 3.09 23 3.10 8 3.11
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23 0.377 0.250 1.000- 102 1.89 82 1.89 86 1.89 87 1.90 37 3.08 38 3.09 27 3.09 43 3.09
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35 3.09 19 3.09 39 3.09 7 3.09 18 3.09 17 3.09 22 3.10 21 3.11
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24 0.373 0.250 0.500- 85 1.89 81 1.89 101 1.89 88 1.90 22 3.08 21 3.09 20 3.09 36 3.09
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28 3.09 44 3.09 40 3.09 8 3.09 17 3.09 18 3.09 37 3.10 38 3.11
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25 0.374 0.583 0.250- 91 1.89 95 1.89 107 1.89 89 1.90 27 3.08 44 3.09 29 3.09 37 3.09
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21 3.09 45 3.09 9 3.09 41 3.09 32 3.09 31 3.09 28 3.10 43 3.11
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26 0.376 0.917 0.750- 100 1.89 96 1.89 84 1.89 90 1.90 36 3.08 19 3.09 30 3.09 22 3.09
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38 3.09 46 3.09 42 3.09 10 3.09 31 3.09 32 3.09 35 3.10 20 3.11
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27 0.252 0.500 1.000- 82 1.89 94 1.89 66 1.89 91 1.90 25 3.08 18 3.09 7 3.09 23 3.09
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15 3.09 31 3.09 11 3.09 43 3.09 30 3.09 21 3.09 2 3.10 9 3.11
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28 0.248 0.500 0.500- 73 1.89 85 1.89 89 1.89 92 1.90 2 3.08 9 3.09 8 3.09 16 3.09
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24 3.09 32 3.09 44 3.09 12 3.09 21 3.09 30 3.09 25 3.10 18 3.11
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29 0.249 0.833 0.250- 79 1.89 83 1.89 95 1.89 93 1.90 15 3.08 32 3.09 25 3.09 9 3.09
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13 3.09 45 3.09 17 3.09 1 3.09 20 3.09 19 3.09 16 3.10 31 3.11
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30 0.251 0.667 0.750- 96 1.89 92 1.89 80 1.89 94 1.90 32 3.08 15 3.09 2 3.09 18 3.09
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26 3.09 10 3.09 46 3.09 14 3.09 27 3.09 28 3.09 31 3.10 16 3.11
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31 0.377 0.750 1.000- 110 1.89 90 1.89 94 1.89 95 1.90 45 3.08 46 3.09 19 3.09 35 3.09
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27 3.09 43 3.09 15 3.09 47 3.09 26 3.09 25 3.09 30 3.10 29 3.11
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32 0.373 0.750 0.500- 93 1.89 89 1.89 109 1.89 96 1.90 30 3.08 29 3.09 28 3.09 44 3.09
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36 3.09 20 3.09 16 3.09 48 3.09 25 3.09 26 3.09 45 3.10 46 3.11
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33 0.624 0.083 0.250- 99 1.89 103 1.89 115 1.89 97 1.90 35 3.08 52 3.09 37 3.09 53 3.09
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17 3.09 49 3.09 45 3.09 61 3.09 40 3.09 39 3.09 36 3.10 51 3.11
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34 0.626 0.417 0.750- 124 1.89 104 1.89 108 1.89 98 1.90 60 3.08 43 3.09 46 3.09 54 3.09
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38 3.09 62 3.09 50 3.09 18 3.09 39 3.09 40 3.09 59 3.10 44 3.11
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35 0.502 1.000 1.000- 106 1.89 102 1.89 90 1.89 99 1.90 33 3.08 42 3.09 31 3.09 47 3.09
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23 3.09 39 3.09 19 3.09 51 3.09 38 3.09 45 3.09 26 3.10 17 3.11
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36 0.498 0.000 0.500- 81 1.89 109 1.89 97 1.89 100 1.90 26 3.08 17 3.09 24 3.09 40 3.09
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32 3.09 48 3.09 20 3.09 52 3.09 45 3.09 38 3.09 33 3.10 42 3.11
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37 0.499 0.333 0.250- 87 1.89 107 1.89 103 1.89 101 1.90 23 3.08 40 3.09 33 3.09 17 3.09
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25 3.09 41 3.09 21 3.09 53 3.09 44 3.09 43 3.09 24 3.10 39 3.11
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38 0.501 0.167 0.750- 104 1.89 100 1.89 88 1.89 102 1.90 40 3.08 23 3.09 26 3.09 34 3.09
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18 3.09 42 3.09 22 3.09 54 3.09 35 3.09 36 3.09 39 3.10 24 3.11
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39 0.627 0.250 1.000- 118 1.89 98 1.89 102 1.89 103 1.90 53 3.08 54 3.09 43 3.09 59 3.09
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51 3.09 35 3.09 55 3.09 23 3.09 34 3.09 33 3.09 38 3.10 37 3.11
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40 0.623 0.250 0.500- 101 1.89 97 1.89 117 1.89 104 1.90 38 3.08 37 3.09 36 3.09 52 3.09
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44 3.09 60 3.09 56 3.09 24 3.09 33 3.09 34 3.09 53 3.10 54 3.11
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41 0.624 0.583 0.250- 107 1.89 111 1.89 123 1.89 105 1.90 43 3.08 60 3.09 45 3.09 53 3.09
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37 3.09 61 3.09 25 3.09 57 3.09 48 3.09 47 3.09 44 3.10 59 3.11
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42 0.626 0.917 0.750- 116 1.89 112 1.89 100 1.89 106 1.90 52 3.08 35 3.09 46 3.09 38 3.09
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54 3.09 62 3.09 58 3.09 26 3.09 47 3.09 48 3.09 51 3.10 36 3.11
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43 0.502 0.500 1.000- 98 1.89 110 1.89 82 1.89 107 1.90 41 3.08 34 3.09 23 3.09 39 3.09
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31 3.09 47 3.09 27 3.09 59 3.09 46 3.09 37 3.09 18 3.10 25 3.11
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44 0.498 0.500 0.500- 89 1.89 101 1.89 105 1.89 108 1.90 18 3.08 25 3.09 24 3.09 32 3.09
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40 3.09 48 3.09 28 3.09 60 3.09 37 3.09 46 3.09 41 3.10 34 3.11
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45 0.499 0.833 0.250- 95 1.89 99 1.89 111 1.89 109 1.90 31 3.08 48 3.09 41 3.09 25 3.09
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29 3.09 61 3.09 33 3.09 17 3.09 36 3.09 35 3.09 32 3.10 47 3.11
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46 0.501 0.667 0.750- 112 1.89 108 1.89 96 1.89 110 1.90 48 3.08 31 3.09 18 3.09 34 3.09
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42 3.09 26 3.09 30 3.09 62 3.09 43 3.09 44 3.09 47 3.10 32 3.11
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47 0.627 0.750 1.000- 126 1.89 106 1.89 110 1.89 111 1.90 61 3.08 62 3.09 35 3.09 51 3.09
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43 3.09 59 3.09 31 3.09 63 3.09 42 3.09 41 3.09 46 3.10 45 3.11
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48 0.623 0.750 0.500- 109 1.89 105 1.89 125 1.89 112 1.90 46 3.08 45 3.09 44 3.09 60 3.09
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52 3.09 36 3.09 32 3.09 64 3.09 41 3.09 42 3.09 61 3.10 62 3.11
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49 0.874 0.083 0.250- 115 1.89 119 1.89 67 1.89 113 1.90 51 3.08 4 3.09 53 3.09 5 3.09
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1 3.09 33 3.09 61 3.09 13 3.09 56 3.09 55 3.09 52 3.10 3 3.11
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50 0.876 0.417 0.750- 76 1.89 120 1.89 124 1.89 114 1.90 12 3.08 59 3.09 14 3.09 6 3.09
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54 3.09 62 3.09 34 3.09 2 3.09 55 3.09 56 3.09 11 3.10 60 3.11
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51 0.752 1.000 1.000- 122 1.89 118 1.89 106 1.89 115 1.90 49 3.08 58 3.09 47 3.09 63 3.09
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39 3.09 55 3.09 35 3.09 3 3.09 54 3.09 61 3.09 42 3.10 33 3.11
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52 0.748 0.000 0.500- 97 1.89 125 1.89 113 1.89 116 1.90 42 3.08 33 3.09 40 3.09 56 3.09
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48 3.09 64 3.09 4 3.09 36 3.09 61 3.09 54 3.09 49 3.10 58 3.11
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53 0.749 0.333 0.250- 103 1.89 123 1.89 119 1.89 117 1.90 39 3.08 56 3.09 49 3.09 33 3.09
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41 3.09 57 3.09 37 3.09 5 3.09 60 3.09 59 3.09 40 3.10 55 3.11
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54 0.751 0.167 0.750- 120 1.89 116 1.89 104 1.89 118 1.90 56 3.08 39 3.09 42 3.09 50 3.09
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34 3.09 58 3.09 6 3.09 38 3.09 51 3.09 52 3.09 55 3.10 40 3.11
|
|
55 0.877 0.250 1.000- 70 1.89 114 1.89 118 1.89 119 1.90 5 3.08 6 3.09 59 3.09 11 3.09
|
|
51 3.09 3 3.09 7 3.09 39 3.09 50 3.09 49 3.09 54 3.10 53 3.11
|
|
56 0.873 0.250 0.500- 117 1.89 113 1.89 69 1.89 120 1.90 54 3.08 53 3.09 4 3.09 52 3.09
|
|
12 3.09 60 3.09 8 3.09 40 3.09 49 3.09 50 3.09 5 3.10 6 3.11
|
|
57 0.874 0.583 0.250- 123 1.89 127 1.89 75 1.89 121 1.90 59 3.08 12 3.09 53 3.09 61 3.09
|
|
13 3.09 5 3.09 41 3.09 9 3.09 64 3.09 63 3.09 60 3.10 11 3.11
|
|
58 0.876 0.917 0.750- 68 1.89 128 1.89 116 1.89 122 1.90 4 3.08 51 3.09 14 3.09 6 3.09
|
|
54 3.09 62 3.09 42 3.09 10 3.09 63 3.09 64 3.09 3 3.10 52 3.11
|
|
59 0.752 0.500 1.000- 114 1.89 126 1.89 98 1.89 123 1.90 57 3.08 50 3.09 39 3.09 55 3.09
|
|
47 3.09 63 3.09 43 3.09 11 3.09 62 3.09 53 3.09 34 3.10 41 3.11
|
|
60 0.748 0.500 0.500- 105 1.89 117 1.89 121 1.89 124 1.90 34 3.08 41 3.09 40 3.09 48 3.09
|
|
56 3.09 64 3.09 12 3.09 44 3.09 53 3.09 62 3.09 57 3.10 50 3.11
|
|
61 0.749 0.833 0.250- 111 1.89 115 1.89 127 1.89 125 1.90 47 3.08 64 3.09 57 3.09 41 3.09
|
|
45 3.09 33 3.09 49 3.09 13 3.09 52 3.09 51 3.09 48 3.10 63 3.11
|
|
62 0.751 0.667 0.750- 128 1.89 124 1.89 112 1.89 126 1.90 64 3.08 47 3.09 34 3.09 50 3.09
|
|
58 3.09 42 3.09 14 3.09 46 3.09 59 3.09 60 3.09 63 3.10 48 3.11
|
|
63 0.877 0.750 1.000- 78 1.89 122 1.89 126 1.89 127 1.90 13 3.08 14 3.09 51 3.09 3 3.09
|
|
59 3.09 11 3.09 15 3.09 47 3.09 58 3.09 57 3.09 62 3.10 61 3.11
|
|
64 0.873 0.750 0.500- 125 1.89 121 1.89 77 1.89 128 1.90 62 3.08 61 3.09 12 3.09 60 3.09
|
|
4 3.09 52 3.09 16 3.09 48 3.09 57 3.09 58 3.09 13 3.10 14 3.11
|
|
65 0.123 0.083 0.438- 20 1.89 8 1.89 4 1.89 1 1.90
|
|
66 0.127 0.417 0.938- 11 1.89 7 1.89 27 1.89 2 1.90
|
|
67 1.000 1.000 0.187- 1 1.89 13 1.89 49 1.89 3 1.90
|
|
68 0.000 0.000 0.687- 58 1.89 6 1.89 10 1.89 4 1.90
|
|
69 0.998 0.333 0.438- 8 1.89 12 1.89 56 1.89 5 1.90
|
|
70 0.002 0.167 0.938- 55 1.89 3 1.89 7 1.89 6 1.90
|
|
71 0.125 0.250 0.187- 21 1.89 1 1.89 5 1.89 7 1.90
|
|
72 0.125 0.250 0.687- 6 1.89 2 1.89 22 1.89 8 1.90
|
|
73 0.123 0.583 0.438- 28 1.89 16 1.89 12 1.89 9 1.90
|
|
74 0.127 0.917 0.938- 3 1.89 15 1.89 19 1.89 10 1.90
|
|
75 1.000 0.500 0.187- 9 1.89 5 1.89 57 1.89 11 1.90
|
|
76 0.000 0.500 0.687- 50 1.89 14 1.89 2 1.89 12 1.90
|
|
77 0.998 0.833 0.438- 16 1.89 4 1.89 64 1.89 13 1.90
|
|
78 0.002 0.667 0.938- 63 1.89 11 1.89 15 1.89 14 1.90
|
|
79 0.125 0.750 0.187- 29 1.89 9 1.89 13 1.89 15 1.90
|
|
80 0.125 0.750 0.687- 14 1.89 10 1.89 30 1.89 16 1.90
|
|
81 0.373 0.083 0.438- 36 1.89 24 1.89 20 1.89 17 1.90
|
|
82 0.377 0.417 0.938- 27 1.89 23 1.89 43 1.89 18 1.90
|
|
83 0.250 1.000 0.187- 17 1.89 29 1.89 1 1.89 19 1.90
|
|
84 0.250 0.000 0.687- 10 1.89 22 1.89 26 1.89 20 1.90
|
|
85 0.248 0.333 0.438- 24 1.89 28 1.89 8 1.89 21 1.90
|
|
86 0.252 0.167 0.938- 7 1.89 19 1.89 23 1.89 22 1.90
|
|
87 0.375 0.250 0.187- 37 1.89 17 1.89 21 1.89 23 1.90
|
|
88 0.375 0.250 0.687- 22 1.89 18 1.89 38 1.89 24 1.90
|
|
89 0.373 0.583 0.438- 44 1.89 32 1.89 28 1.89 25 1.90
|
|
90 0.377 0.917 0.938- 19 1.89 31 1.89 35 1.89 26 1.90
|
|
91 0.250 0.500 0.187- 25 1.89 21 1.89 9 1.89 27 1.90
|
|
92 0.250 0.500 0.687- 2 1.89 30 1.89 18 1.89 28 1.90
|
|
93 0.248 0.833 0.438- 32 1.89 20 1.89 16 1.89 29 1.90
|
|
94 0.252 0.667 0.938- 15 1.89 27 1.89 31 1.89 30 1.90
|
|
95 0.375 0.750 0.187- 45 1.89 25 1.89 29 1.89 31 1.90
|
|
96 0.375 0.750 0.687- 30 1.89 26 1.89 46 1.89 32 1.90
|
|
97 0.623 0.083 0.438- 52 1.89 40 1.89 36 1.89 33 1.90
|
|
98 0.627 0.417 0.938- 43 1.89 39 1.89 59 1.89 34 1.90
|
|
99 0.500 1.000 0.187- 33 1.89 45 1.89 17 1.89 35 1.90
|
|
100 0.500 0.000 0.687- 26 1.89 38 1.89 42 1.89 36 1.90
|
|
101 0.498 0.333 0.438- 40 1.89 44 1.89 24 1.89 37 1.90
|
|
102 0.502 0.167 0.938- 23 1.89 35 1.89 39 1.89 38 1.90
|
|
103 0.625 0.250 0.187- 53 1.89 33 1.89 37 1.89 39 1.90
|
|
104 0.625 0.250 0.687- 38 1.89 34 1.89 54 1.89 40 1.90
|
|
105 0.623 0.583 0.438- 60 1.89 48 1.89 44 1.89 41 1.90
|
|
106 0.627 0.917 0.938- 35 1.89 47 1.89 51 1.89 42 1.90
|
|
107 0.500 0.500 0.187- 41 1.89 37 1.89 25 1.89 43 1.90
|
|
108 0.500 0.500 0.687- 18 1.89 46 1.89 34 1.89 44 1.90
|
|
109 0.498 0.833 0.438- 48 1.89 36 1.89 32 1.89 45 1.90
|
|
110 0.502 0.667 0.938- 31 1.89 43 1.89 47 1.89 46 1.90
|
|
111 0.625 0.750 0.187- 61 1.89 41 1.89 45 1.89 47 1.90
|
|
112 0.625 0.750 0.687- 46 1.89 42 1.89 62 1.89 48 1.90
|
|
113 0.873 0.083 0.438- 4 1.89 56 1.89 52 1.89 49 1.90
|
|
114 0.877 0.417 0.938- 59 1.89 55 1.89 11 1.89 50 1.90
|
|
115 0.750 1.000 0.187- 49 1.89 61 1.89 33 1.89 51 1.90
|
|
116 0.750 0.000 0.687- 42 1.89 54 1.89 58 1.89 52 1.90
|
|
117 0.748 0.333 0.438- 56 1.89 60 1.89 40 1.89 53 1.90
|
|
118 0.752 0.167 0.938- 39 1.89 51 1.89 55 1.89 54 1.90
|
|
119 0.875 0.250 0.187- 5 1.89 49 1.89 53 1.89 55 1.90
|
|
120 0.875 0.250 0.687- 54 1.89 50 1.89 6 1.89 56 1.90
|
|
121 0.873 0.583 0.438- 12 1.89 64 1.89 60 1.89 57 1.90
|
|
122 0.877 0.917 0.938- 51 1.89 63 1.89 3 1.89 58 1.90
|
|
123 0.750 0.500 0.187- 57 1.89 53 1.89 41 1.89 59 1.90
|
|
124 0.750 0.500 0.687- 34 1.89 62 1.89 50 1.89 60 1.90
|
|
125 0.748 0.833 0.438- 64 1.89 52 1.89 48 1.89 61 1.90
|
|
126 0.752 0.667 0.938- 47 1.89 59 1.89 63 1.89 62 1.90
|
|
127 0.875 0.750 0.187- 13 1.89 57 1.89 61 1.89 63 1.90
|
|
128 0.875 0.750 0.687- 62 1.89 58 1.89 14 1.89 64 1.90
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.124244000 0.083333500 0.249905000
|
|
0.125756000 0.416667000 0.749905000
|
|
0.001619150 0.999999870 0.999847910
|
|
0.998380850 0.000000130 0.499848000
|
|
0.999244196 0.333333000 0.249905000
|
|
0.000755804 0.166667000 0.749905000
|
|
0.126619000 0.250000000 0.999847910
|
|
0.123381000 0.250000000 0.499848000
|
|
0.124244000 0.583333000 0.249905000
|
|
0.125756000 0.916667000 0.749905000
|
|
0.001619150 0.500000000 0.999847910
|
|
0.998380850 0.500000000 0.499848000
|
|
0.999244196 0.833333000 0.249905000
|
|
0.000755804 0.666667000 0.749905000
|
|
0.126619000 0.750000000 0.999847910
|
|
0.123381000 0.750000000 0.499848000
|
|
0.374244000 0.083333500 0.249905000
|
|
0.375756000 0.416667000 0.749905000
|
|
0.251619000 0.999999870 0.999847910
|
|
0.248381000 0.000000130 0.499848000
|
|
0.249244000 0.333333000 0.249905000
|
|
0.250756000 0.166667000 0.749905000
|
|
0.376619000 0.250000000 0.999847910
|
|
0.373381000 0.250000000 0.499848000
|
|
0.374244000 0.583333000 0.249905000
|
|
0.375756000 0.916667000 0.749905000
|
|
0.251619000 0.500000000 0.999847910
|
|
0.248381000 0.500000000 0.499848000
|
|
0.249244000 0.833333000 0.249905000
|
|
0.250756000 0.666667000 0.749905000
|
|
0.376619000 0.750000000 0.999847910
|
|
0.373381000 0.750000000 0.499848000
|
|
0.624244000 0.083333500 0.249905000
|
|
0.625756000 0.416667000 0.749905000
|
|
0.501619000 0.999999870 0.999847910
|
|
0.498381000 0.000000130 0.499848000
|
|
0.499244000 0.333333000 0.249905000
|
|
0.500756000 0.166667000 0.749905000
|
|
0.626619000 0.250000000 0.999847910
|
|
0.623381000 0.250000000 0.499848000
|
|
0.624244000 0.583333000 0.249905000
|
|
0.625756000 0.916667000 0.749905000
|
|
0.501619000 0.500000000 0.999847910
|
|
0.498381000 0.500000000 0.499848000
|
|
0.499244000 0.833333000 0.249905000
|
|
0.500756000 0.666667000 0.749905000
|
|
0.626619000 0.750000000 0.999847910
|
|
0.623381000 0.750000000 0.499848000
|
|
0.874244000 0.083333500 0.249905000
|
|
0.875756000 0.416667000 0.749905000
|
|
0.751619000 0.999999870 0.999847910
|
|
0.748381000 0.000000130 0.499848000
|
|
0.749244000 0.333333000 0.249905000
|
|
0.750756000 0.166667000 0.749905000
|
|
0.876619000 0.250000000 0.999847910
|
|
0.873381000 0.250000000 0.499848000
|
|
0.874244000 0.583333000 0.249905000
|
|
0.875756000 0.916667000 0.749905000
|
|
0.751619000 0.500000000 0.999847910
|
|
0.748381000 0.500000000 0.499848000
|
|
0.749244000 0.833333000 0.249905000
|
|
0.750756000 0.666667000 0.749905000
|
|
0.876619000 0.750000000 0.999847910
|
|
0.873381000 0.750000000 0.499848000
|
|
0.123395000 0.083333500 0.437941000
|
|
0.126605000 0.416667000 0.937941000
|
|
0.999511811 0.999999994 0.187296000
|
|
0.000488189 0.000000006 0.687296000
|
|
0.998394620 0.333333000 0.437941000
|
|
0.001605380 0.166667000 0.937941000
|
|
0.124512000 0.250000000 0.187296000
|
|
0.125488000 0.250000000 0.687296000
|
|
0.123395000 0.583333000 0.437941000
|
|
0.126605000 0.916667000 0.937941000
|
|
0.999511811 0.500000000 0.187296000
|
|
0.000488189 0.500000000 0.687296000
|
|
0.998394620 0.833333000 0.437941000
|
|
0.001605380 0.666667000 0.937941000
|
|
0.124512000 0.750000000 0.187296000
|
|
0.125488000 0.750000000 0.687296000
|
|
0.373395000 0.083333500 0.437941000
|
|
0.376605000 0.416667000 0.937941000
|
|
0.249512000 0.999999994 0.187296000
|
|
0.250488000 0.000000006 0.687296000
|
|
0.248395000 0.333333000 0.437941000
|
|
0.251605000 0.166667000 0.937941000
|
|
0.374512000 0.250000000 0.187296000
|
|
0.375488000 0.250000000 0.687296000
|
|
0.373395000 0.583333000 0.437941000
|
|
0.376605000 0.916667000 0.937941000
|
|
0.249512000 0.500000000 0.187296000
|
|
0.250488000 0.500000000 0.687296000
|
|
0.248395000 0.833333000 0.437941000
|
|
0.251605000 0.666667000 0.937941000
|
|
0.374512000 0.750000000 0.187296000
|
|
0.375488000 0.750000000 0.687296000
|
|
0.623395000 0.083333500 0.437941000
|
|
0.626605000 0.416667000 0.937941000
|
|
0.499512000 0.999999994 0.187296000
|
|
0.500488000 0.000000006 0.687296000
|
|
0.498395000 0.333333000 0.437941000
|
|
0.501605000 0.166667000 0.937941000
|
|
0.624512000 0.250000000 0.187296000
|
|
0.625488000 0.250000000 0.687296000
|
|
0.623395000 0.583333000 0.437941000
|
|
0.626605000 0.916667000 0.937941000
|
|
0.499512000 0.500000000 0.187296000
|
|
0.500488000 0.500000000 0.687296000
|
|
0.498395000 0.833333000 0.437941000
|
|
0.501605000 0.666667000 0.937941000
|
|
0.624512000 0.750000000 0.187296000
|
|
0.625488000 0.750000000 0.687296000
|
|
0.873395000 0.083333500 0.437941000
|
|
0.876605000 0.416667000 0.937941000
|
|
0.749512000 0.999999994 0.187296000
|
|
0.750488000 0.000000006 0.687296000
|
|
0.748395000 0.333333000 0.437941000
|
|
0.751605000 0.166667000 0.937941000
|
|
0.874512000 0.250000000 0.187296000
|
|
0.875488000 0.250000000 0.687296000
|
|
0.873395000 0.583333000 0.437941000
|
|
0.876605000 0.916667000 0.937941000
|
|
0.749512000 0.500000000 0.187296000
|
|
0.750488000 0.500000000 0.687296000
|
|
0.748395000 0.833333000 0.437941000
|
|
0.751605000 0.666667000 0.937941000
|
|
0.874512000 0.750000000 0.187296000
|
|
0.875488000 0.750000000 0.687296000
|
|
|
|
ion indices of the primitive-cell ions
|
|
primitive index ion index
|
|
1 1
|
|
2 2
|
|
3 3
|
|
4 4
|
|
5 5
|
|
6 6
|
|
7 7
|
|
8 8
|
|
9 9
|
|
10 10
|
|
11 11
|
|
12 12
|
|
13 13
|
|
14 14
|
|
15 15
|
|
16 16
|
|
17 17
|
|
18 18
|
|
19 19
|
|
20 20
|
|
21 21
|
|
22 22
|
|
23 23
|
|
24 24
|
|
25 25
|
|
26 26
|
|
27 27
|
|
28 28
|
|
29 29
|
|
30 30
|
|
31 31
|
|
32 32
|
|
33 33
|
|
34 34
|
|
35 35
|
|
36 36
|
|
37 37
|
|
38 38
|
|
39 39
|
|
40 40
|
|
41 41
|
|
42 42
|
|
43 43
|
|
44 44
|
|
45 45
|
|
46 46
|
|
47 47
|
|
48 48
|
|
49 49
|
|
50 50
|
|
51 51
|
|
52 52
|
|
53 53
|
|
54 54
|
|
55 55
|
|
56 56
|
|
57 57
|
|
58 58
|
|
59 59
|
|
60 60
|
|
61 61
|
|
62 62
|
|
63 63
|
|
64 64
|
|
65 65
|
|
66 66
|
|
67 67
|
|
68 68
|
|
69 69
|
|
70 70
|
|
71 71
|
|
72 72
|
|
73 73
|
|
74 74
|
|
75 75
|
|
76 76
|
|
77 77
|
|
78 78
|
|
79 79
|
|
80 80
|
|
81 81
|
|
82 82
|
|
83 83
|
|
84 84
|
|
85 85
|
|
86 86
|
|
87 87
|
|
88 88
|
|
89 89
|
|
90 90
|
|
91 91
|
|
92 92
|
|
93 93
|
|
94 94
|
|
95 95
|
|
96 96
|
|
97 97
|
|
98 98
|
|
99 99
|
|
100 100
|
|
101 101
|
|
102 102
|
|
103 103
|
|
104 104
|
|
105 105
|
|
106 106
|
|
107 107
|
|
108 108
|
|
109 109
|
|
110 110
|
|
111 111
|
|
112 112
|
|
113 113
|
|
114 114
|
|
115 115
|
|
116 116
|
|
117 117
|
|
118 118
|
|
119 119
|
|
120 120
|
|
121 121
|
|
122 122
|
|
123 123
|
|
124 124
|
|
125 125
|
|
126 126
|
|
127 127
|
|
128 128
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
KPOINTS: some comment make VASP happy
|
|
|
|
Automatic generation of k-mesh.
|
|
Grid dimensions read from file:
|
|
generate k-points for: 3 3 3
|
|
|
|
Generating k-lattice:
|
|
|
|
Cartesian coordinates Fractional coordinates (reciprocal lattice)
|
|
0.026985746 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
|
|
0.000000000 0.031160511 0.000000000 0.000000000 0.333333333 0.000000000
|
|
0.000000000 0.000000000 0.032971308 0.000000000 0.000000000 0.333333333
|
|
|
|
Length of vectors
|
|
0.026985746 0.031160511 0.032971308
|
|
|
|
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
Subroutine IBZKPT returns following result:
|
|
===========================================
|
|
|
|
Found 14 irreducible k-points:
|
|
|
|
Following reciprocal coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.333333 0.000000 0.000000 2.000000
|
|
0.000000 0.333333 0.000000 2.000000
|
|
0.333333 0.333333 0.000000 2.000000
|
|
-0.333333 0.333333 0.000000 2.000000
|
|
0.000000 0.000000 0.333333 2.000000
|
|
0.333333 0.000000 0.333333 2.000000
|
|
-0.333333 0.000000 0.333333 2.000000
|
|
0.000000 0.333333 0.333333 2.000000
|
|
0.000000 -0.333333 0.333333 2.000000
|
|
0.333333 0.333333 0.333333 2.000000
|
|
-0.333333 -0.333333 0.333333 2.000000
|
|
-0.333333 0.333333 -0.333333 2.000000
|
|
0.333333 -0.333333 -0.333333 2.000000
|
|
|
|
Following cartesian coordinates:
|
|
Coordinates Weight
|
|
0.000000 0.000000 0.000000 1.000000
|
|
0.026986 0.000000 0.000000 2.000000
|
|
0.000000 0.031161 0.000000 2.000000
|
|
0.026986 0.031161 0.000000 2.000000
|
|
-0.026986 0.031161 0.000000 2.000000
|
|
0.000000 0.000000 0.032971 2.000000
|
|
0.026986 0.000000 0.032971 2.000000
|
|
-0.026986 0.000000 0.032971 2.000000
|
|
0.000000 0.031161 0.032971 2.000000
|
|
0.000000 -0.031161 0.032971 2.000000
|
|
0.026986 0.031161 0.032971 2.000000
|
|
-0.026986 -0.031161 0.032971 2.000000
|
|
-0.026986 0.031161 -0.032971 2.000000
|
|
0.026986 -0.031161 -0.032971 2.000000
|
|
|
|
|
|
Subroutine IBZKPT_HF returns following result:
|
|
==============================================
|
|
|
|
Found 27 k-points in 1st BZ
|
|
the following 27 k-points will be used (e.g. in the exchange kernel)
|
|
Following reciprocal coordinates: # in IRBZ
|
|
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
|
|
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
|
|
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
|
|
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
|
|
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
|
|
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
|
|
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
|
|
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
|
|
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
|
|
0.000000 -0.333333 0.333333 0.03703704 10 t-inv F
|
|
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
|
|
-0.333333 -0.333333 0.333333 0.03703704 12 t-inv F
|
|
-0.333333 0.333333 -0.333333 0.03703704 13 t-inv F
|
|
0.333333 -0.333333 -0.333333 0.03703704 14 t-inv F
|
|
-0.333333 0.000000 0.000000 0.03703704 2 t-inv T
|
|
0.000000 -0.333333 0.000000 0.03703704 3 t-inv T
|
|
-0.333333 -0.333333 0.000000 0.03703704 4 t-inv T
|
|
0.333333 -0.333333 0.000000 0.03703704 5 t-inv T
|
|
0.000000 0.000000 -0.333333 0.03703704 6 t-inv T
|
|
-0.333333 0.000000 -0.333333 0.03703704 7 t-inv T
|
|
0.333333 0.000000 -0.333333 0.03703704 8 t-inv T
|
|
0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
|
|
0.000000 0.333333 -0.333333 0.03703704 10 t-inv T
|
|
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
|
|
0.333333 0.333333 -0.333333 0.03703704 12 t-inv T
|
|
0.333333 -0.333333 0.333333 0.03703704 13 t-inv T
|
|
-0.333333 0.333333 0.333333 0.03703704 14 t-inv T
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
Dimension of arrays:
|
|
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 336
|
|
number of dos NEDOS = 301 number of ions NIONS = 128
|
|
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
|
|
total plane-waves NPLWV = 411600
|
|
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 10500
|
|
dimension x,y,z NGX = 84 NGY = 70 NGZ = 70
|
|
dimension x,y,z NGXF= 168 NGYF= 140 NGZF= 140
|
|
support grid NGXF= 168 NGYF= 140 NGZF= 140
|
|
ions per type = 64 64
|
|
NGX,Y,Z is equivalent to a cutoff of 11.31, 10.88, 11.51 a.u.
|
|
NGXF,Y,Z is equivalent to a cutoff of 22.61, 21.76, 23.02 a.u.
|
|
|
|
SYSTEM = unknown system
|
|
POSCAR = some random comment to make VASP happy
|
|
|
|
Startparameter for this run:
|
|
NWRITE = 2 write-flag & timer
|
|
PREC = accura normal or accurate (medium, high low for compatibility)
|
|
ISTART = 1 job : 0-new 1-cont 2-samecut
|
|
ICHARG = 0 charge: 1-file 2-atom 10-const
|
|
ISPIN = 1 spin polarized calculation?
|
|
LNONCOLLINEAR = F non collinear calculations
|
|
LSORBIT = F spin-orbit coupling
|
|
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
|
LASPH = F aspherical Exc in radial PAW
|
|
Electronic Relaxation 1
|
|
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 17.44 16.49*2*pi/ulx,y,z
|
|
ENINI = 400.0 initial cutoff
|
|
ENAUG = 644.9 eV augmentation charge cutoff
|
|
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
|
|
EDIFF = 0.1E-08 stopping-criterion for ELM
|
|
LREAL = F real-space projection
|
|
NLSPLINE = F spline interpolate recip. space projectors
|
|
LCOMPAT= F compatible to vasp.4.4
|
|
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
|
LMAXPAW = -100 max onsite density
|
|
LMAXMIX = 2 max onsite mixed and CHGCAR
|
|
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
|
ROPT = 0.00000 0.00000
|
|
Ionic relaxation
|
|
EDIFFG = 0.1E-07 stopping-criterion for IOM
|
|
NSW = 0 number of steps for IOM
|
|
NBLOCK = 1; KBLOCK = 1 inner block; outer block
|
|
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
|
|
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
|
|
ISIF = 3 stress and relaxation
|
|
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
|
|
ISYM = 0 0-nonsym 1-usesym 2-fastsym
|
|
LCORR = T Harris-Foulkes like correction to forces
|
|
|
|
POTIM = 0.5000 time-step for ionic-motion
|
|
TEIN = 0.0 initial temperature
|
|
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
|
SMASS = -3.00 Nose mass-parameter (am)
|
|
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.349E-26a.u.
|
|
SCALEE = 1.0000 scale energy and forces
|
|
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
|
|
PSTRESS= 0.0 pullay stress
|
|
|
|
Mass of Ions in am
|
|
POMASS = 28.09 12.01
|
|
Ionic Valenz
|
|
ZVAL = 4.00 4.00
|
|
Atomic Wigner-Seitz radii
|
|
RWIGS = -1.00 -1.00
|
|
virtual crystal weights
|
|
VCA = 1.00 1.00
|
|
NELECT = 512.0000 total number of electrons
|
|
NUPDOWN= -1.0000 fix difference up-down
|
|
|
|
DOS related values:
|
|
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
|
EFERMI = 0.00; METHOD = LEGACY
|
|
ISMEAR = 0; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
|
|
|
|
Electronic relaxation 2 (details)
|
|
IALGO = 38 algorithm
|
|
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
LSUBROT= F optimize rotation matrix (better conditioning)
|
|
TURBO = 0 0=normal 1=particle mesh
|
|
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
|
NREBOOT = 0 no. of reboots
|
|
NMIN = 0 reboot dimension
|
|
EREF = 0.00 reference energy to select bands
|
|
IMIX = 4 mixing-type and parameters
|
|
AMIX = 0.40; BMIX = 1.00
|
|
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
|
AMIN = 0.10
|
|
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
|
|
|
|
Intra band minimization:
|
|
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
|
|
EBREAK = 0.74E-12 absolut break condition
|
|
DEPER = 0.30 relativ break condition
|
|
|
|
TIME = 0.40 timestep for ELM
|
|
|
|
volume/ion in A,a.u. = 10.44 70.43
|
|
Fermi-wavevector in a.u.,A,eV,Ry = 1.189171 2.247208 19.240389 1.414129
|
|
Thomas-Fermi vector in A = 2.325285
|
|
|
|
Write flags
|
|
LWAVE = F write WAVECAR
|
|
LDOWNSAMPLE = F k-point downsampling of WAVECAR
|
|
LCHARG = F write CHGCAR
|
|
LVTOT = F write LOCPOT, total local potential
|
|
LVHAR = F write LOCPOT, Hartree potential only
|
|
LELF = F write electronic localiz. function (ELF)
|
|
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
|
|
|
|
|
|
Dipole corrections
|
|
LMONO = F monopole corrections only (constant potential shift)
|
|
LDIPOL = F correct potential (dipole corrections)
|
|
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
|
EPSILON= 1.0000000 bulk dielectric constant
|
|
|
|
Exchange correlation treatment:
|
|
GGA = -- GGA type
|
|
LEXCH = 8 internal setting for exchange type
|
|
LIBXC = F Libxc
|
|
VOSKOWN = 1 Vosko Wilk Nusair interpolation
|
|
LHFCALC = F Hartree Fock is set to
|
|
LHFONE = F Hartree Fock one center treatment
|
|
AEXX = 0.0000 exact exchange contribution
|
|
|
|
Linear response parameters
|
|
LEPSILON= T determine dielectric tensor
|
|
LRPA = F only Hartree local field effects (RPA)
|
|
LNABLA = F use nabla operator in PAW spheres
|
|
LVEL = F velocity operator in full k-point grid
|
|
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
|
OMEGAMAX= -1.0 maximum frequency
|
|
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
|
|
RTIME = -0.100 relaxation time in fs
|
|
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
|
|
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
|
|
|
|
Optional k-point grid parameters
|
|
LKPOINTS_OPT = F use optional k-point grid
|
|
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
|
|
|
|
Orbital magnetization related:
|
|
ORBITALMAG= F switch on orbital magnetization
|
|
LCHIMAG = F perturbation theory with respect to B field
|
|
DQ = 0.001000 dq finite difference perturbation B field
|
|
LLRAUG = F two centre corrections for induced B field
|
|
LBONE = F B-component reconstruction in AE one-centre
|
|
LVGVCALC = T calculate vGv susceptibility
|
|
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
|
|
|
|
Random number generation:
|
|
RANDOM_GENERATOR = DEFAULT
|
|
PCG_SEED = not used
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Static calculation
|
|
charge density and potential will be updated during run
|
|
non-spin polarized calculation
|
|
Variant of blocked Davidson
|
|
Davidson routine will perform the subspace rotation
|
|
perform sub-space diagonalisation
|
|
after iterative eigenvector-optimisation
|
|
modified Broyden-mixing scheme, WC = 100.0
|
|
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
|
Hartree-type preconditioning will be used
|
|
using additional bands 80
|
|
reciprocal scheme for non local part
|
|
use partial core corrections
|
|
calculate Harris-corrections to forces
|
|
(improved forces if not selfconsistent)
|
|
use gradient corrections
|
|
use of overlap-Matrix (Vanderbilt PP)
|
|
Gauss-broadening in eV SIGMA = 0.20
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
|
|
old parameters found on file WAVECAR:
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1325.19
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.319600105 0.000000000 0.000000000 0.081171466 0.000000000 0.000000000
|
|
0.000000000 10.669086456 0.000000000 0.000000000 0.093728737 0.000000000
|
|
0.000000000 0.000000000 10.082200050 0.000000000 0.000000000 0.099184701
|
|
|
|
length of vectors
|
|
|
|
|
|
k-points in units of 2pi/SCALE and weight: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.02698575 0.00000000 0.00000000 0.074
|
|
0.00000000 0.03116051 0.00000000 0.074
|
|
0.02698575 0.03116051 0.00000000 0.074
|
|
-0.02698575 0.03116051 0.00000000 0.074
|
|
0.00000000 0.00000000 0.03297131 0.074
|
|
0.02698575 0.00000000 0.03297131 0.074
|
|
-0.02698575 0.00000000 0.03297131 0.074
|
|
0.00000000 0.03116051 0.03297131 0.074
|
|
0.00000000 -0.03116051 0.03297131 0.074
|
|
0.02698575 0.03116051 0.03297131 0.074
|
|
-0.02698575 -0.03116051 0.03297131 0.074
|
|
-0.02698575 0.03116051 -0.03297131 0.074
|
|
0.02698575 -0.03116051 -0.03297131 0.074
|
|
|
|
k-points in reciprocal lattice and weights: some comment make VASP happy
|
|
0.00000000 0.00000000 0.00000000 0.037
|
|
0.33333333 0.00000000 0.00000000 0.074
|
|
0.00000000 0.33333333 0.00000000 0.074
|
|
0.33333333 0.33333333 0.00000000 0.074
|
|
-0.33333333 0.33333333 0.00000000 0.074
|
|
0.00000000 0.00000000 0.33333333 0.074
|
|
0.33333333 0.00000000 0.33333333 0.074
|
|
-0.33333333 0.00000000 0.33333333 0.074
|
|
0.00000000 0.33333333 0.33333333 0.074
|
|
0.00000000 -0.33333333 0.33333333 0.074
|
|
0.33333333 0.33333333 0.33333333 0.074
|
|
-0.33333333 -0.33333333 0.33333333 0.074
|
|
-0.33333333 0.33333333 -0.33333333 0.074
|
|
0.33333333 -0.33333333 -0.33333333 0.074
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.12424400 0.08333350 0.24990500
|
|
0.12575600 0.41666700 0.74990500
|
|
0.00161915 0.99999987 0.99984791
|
|
0.99838085 0.00000013 0.49984800
|
|
0.99924420 0.33333300 0.24990500
|
|
0.00075580 0.16666700 0.74990500
|
|
0.12661900 0.25000000 0.99984791
|
|
0.12338100 0.25000000 0.49984800
|
|
0.12424400 0.58333300 0.24990500
|
|
0.12575600 0.91666700 0.74990500
|
|
0.00161915 0.50000000 0.99984791
|
|
0.99838085 0.50000000 0.49984800
|
|
0.99924420 0.83333300 0.24990500
|
|
0.00075580 0.66666700 0.74990500
|
|
0.12661900 0.75000000 0.99984791
|
|
0.12338100 0.75000000 0.49984800
|
|
0.37424400 0.08333350 0.24990500
|
|
0.37575600 0.41666700 0.74990500
|
|
0.25161900 0.99999987 0.99984791
|
|
0.24838100 0.00000013 0.49984800
|
|
0.24924400 0.33333300 0.24990500
|
|
0.25075600 0.16666700 0.74990500
|
|
0.37661900 0.25000000 0.99984791
|
|
0.37338100 0.25000000 0.49984800
|
|
0.37424400 0.58333300 0.24990500
|
|
0.37575600 0.91666700 0.74990500
|
|
0.25161900 0.50000000 0.99984791
|
|
0.24838100 0.50000000 0.49984800
|
|
0.24924400 0.83333300 0.24990500
|
|
0.25075600 0.66666700 0.74990500
|
|
0.37661900 0.75000000 0.99984791
|
|
0.37338100 0.75000000 0.49984800
|
|
0.62424400 0.08333350 0.24990500
|
|
0.62575600 0.41666700 0.74990500
|
|
0.50161900 0.99999987 0.99984791
|
|
0.49838100 0.00000013 0.49984800
|
|
0.49924400 0.33333300 0.24990500
|
|
0.50075600 0.16666700 0.74990500
|
|
0.62661900 0.25000000 0.99984791
|
|
0.62338100 0.25000000 0.49984800
|
|
0.62424400 0.58333300 0.24990500
|
|
0.62575600 0.91666700 0.74990500
|
|
0.50161900 0.50000000 0.99984791
|
|
0.49838100 0.50000000 0.49984800
|
|
0.49924400 0.83333300 0.24990500
|
|
0.50075600 0.66666700 0.74990500
|
|
0.62661900 0.75000000 0.99984791
|
|
0.62338100 0.75000000 0.49984800
|
|
0.87424400 0.08333350 0.24990500
|
|
0.87575600 0.41666700 0.74990500
|
|
0.75161900 0.99999987 0.99984791
|
|
0.74838100 0.00000013 0.49984800
|
|
0.74924400 0.33333300 0.24990500
|
|
0.75075600 0.16666700 0.74990500
|
|
0.87661900 0.25000000 0.99984791
|
|
0.87338100 0.25000000 0.49984800
|
|
0.87424400 0.58333300 0.24990500
|
|
0.87575600 0.91666700 0.74990500
|
|
0.75161900 0.50000000 0.99984791
|
|
0.74838100 0.50000000 0.49984800
|
|
0.74924400 0.83333300 0.24990500
|
|
0.75075600 0.66666700 0.74990500
|
|
0.87661900 0.75000000 0.99984791
|
|
0.87338100 0.75000000 0.49984800
|
|
0.12339500 0.08333350 0.43794100
|
|
0.12660500 0.41666700 0.93794100
|
|
0.99951181 0.99999999 0.18729600
|
|
0.00048819 0.00000001 0.68729600
|
|
0.99839462 0.33333300 0.43794100
|
|
0.00160538 0.16666700 0.93794100
|
|
0.12451200 0.25000000 0.18729600
|
|
0.12548800 0.25000000 0.68729600
|
|
0.12339500 0.58333300 0.43794100
|
|
0.12660500 0.91666700 0.93794100
|
|
0.99951181 0.50000000 0.18729600
|
|
0.00048819 0.50000000 0.68729600
|
|
0.99839462 0.83333300 0.43794100
|
|
0.00160538 0.66666700 0.93794100
|
|
0.12451200 0.75000000 0.18729600
|
|
0.12548800 0.75000000 0.68729600
|
|
0.37339500 0.08333350 0.43794100
|
|
0.37660500 0.41666700 0.93794100
|
|
0.24951200 0.99999999 0.18729600
|
|
0.25048800 0.00000001 0.68729600
|
|
0.24839500 0.33333300 0.43794100
|
|
0.25160500 0.16666700 0.93794100
|
|
0.37451200 0.25000000 0.18729600
|
|
0.37548800 0.25000000 0.68729600
|
|
0.37339500 0.58333300 0.43794100
|
|
0.37660500 0.91666700 0.93794100
|
|
0.24951200 0.50000000 0.18729600
|
|
0.25048800 0.50000000 0.68729600
|
|
0.24839500 0.83333300 0.43794100
|
|
0.25160500 0.66666700 0.93794100
|
|
0.37451200 0.75000000 0.18729600
|
|
0.37548800 0.75000000 0.68729600
|
|
0.62339500 0.08333350 0.43794100
|
|
0.62660500 0.41666700 0.93794100
|
|
0.49951200 0.99999999 0.18729600
|
|
0.50048800 0.00000001 0.68729600
|
|
0.49839500 0.33333300 0.43794100
|
|
0.50160500 0.16666700 0.93794100
|
|
0.62451200 0.25000000 0.18729600
|
|
0.62548800 0.25000000 0.68729600
|
|
0.62339500 0.58333300 0.43794100
|
|
0.62660500 0.91666700 0.93794100
|
|
0.49951200 0.50000000 0.18729600
|
|
0.50048800 0.50000000 0.68729600
|
|
0.49839500 0.83333300 0.43794100
|
|
0.50160500 0.66666700 0.93794100
|
|
0.62451200 0.75000000 0.18729600
|
|
0.62548800 0.75000000 0.68729600
|
|
0.87339500 0.08333350 0.43794100
|
|
0.87660500 0.41666700 0.93794100
|
|
0.74951200 0.99999999 0.18729600
|
|
0.75048800 0.00000001 0.68729600
|
|
0.74839500 0.33333300 0.43794100
|
|
0.75160500 0.16666700 0.93794100
|
|
0.87451200 0.25000000 0.18729600
|
|
0.87548800 0.25000000 0.68729600
|
|
0.87339500 0.58333300 0.43794100
|
|
0.87660500 0.91666700 0.93794100
|
|
0.74951200 0.50000000 0.18729600
|
|
0.75048800 0.50000000 0.68729600
|
|
0.74839500 0.83333300 0.43794100
|
|
0.75160500 0.66666700 0.93794100
|
|
0.87451200 0.75000000 0.18729600
|
|
0.87548800 0.75000000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.53468674 0.89144345 2.52648957
|
|
1.55336326 4.45721190 7.58138957
|
|
0.02000006 10.69729861 10.10826240
|
|
12.33219994 0.00000139 5.05336331
|
|
12.34286416 3.56576310 2.52648957
|
|
0.00933584 1.78288690 7.58138957
|
|
1.56402321 2.67432500 10.10826240
|
|
1.52402679 2.67432500 5.05336331
|
|
1.53468674 6.24008810 2.52648957
|
|
1.55336326 9.80586190 7.58138957
|
|
0.02000006 5.34865000 10.10826240
|
|
12.33219994 5.34865000 5.05336331
|
|
12.34286416 8.91441310 2.52648957
|
|
0.00933584 7.13153690 7.58138957
|
|
1.56402321 8.02297500 10.10826240
|
|
1.52402679 8.02297500 5.05336331
|
|
4.62273674 0.89144345 2.52648957
|
|
4.64141326 4.45721190 7.58138957
|
|
3.10804821 10.69729861 10.10826240
|
|
3.06805179 0.00000139 5.05336331
|
|
3.07871174 3.56576310 2.52648957
|
|
3.09738826 1.78288690 7.58138957
|
|
4.65207321 2.67432500 10.10826240
|
|
4.61207679 2.67432500 5.05336331
|
|
4.62273674 6.24008810 2.52648957
|
|
4.64141326 9.80586190 7.58138957
|
|
3.10804821 5.34865000 10.10826240
|
|
3.06805179 5.34865000 5.05336331
|
|
3.07871174 8.91441310 2.52648957
|
|
3.09738826 7.13153690 7.58138957
|
|
4.65207321 8.02297500 10.10826240
|
|
4.61207679 8.02297500 5.05336331
|
|
7.71078674 0.89144345 2.52648957
|
|
7.72946326 4.45721190 7.58138957
|
|
6.19609821 10.69729861 10.10826240
|
|
6.15610179 0.00000139 5.05336331
|
|
6.16676174 3.56576310 2.52648957
|
|
6.18543826 1.78288690 7.58138957
|
|
7.74012321 2.67432500 10.10826240
|
|
7.70012679 2.67432500 5.05336331
|
|
7.71078674 6.24008810 2.52648957
|
|
7.72946326 9.80586190 7.58138957
|
|
6.19609821 5.34865000 10.10826240
|
|
6.15610179 5.34865000 5.05336331
|
|
6.16676174 8.91441310 2.52648957
|
|
6.18543826 7.13153690 7.58138957
|
|
7.74012321 8.02297500 10.10826240
|
|
7.70012679 8.02297500 5.05336331
|
|
10.79883674 0.89144345 2.52648957
|
|
10.81751326 4.45721190 7.58138957
|
|
9.28414821 10.69729861 10.10826240
|
|
9.24415179 0.00000139 5.05336331
|
|
9.25481174 3.56576310 2.52648957
|
|
9.27348826 1.78288690 7.58138957
|
|
10.82817321 2.67432500 10.10826240
|
|
10.78817679 2.67432500 5.05336331
|
|
10.79883674 6.24008810 2.52648957
|
|
10.81751326 9.80586190 7.58138957
|
|
9.28414821 5.34865000 10.10826240
|
|
9.24415179 5.34865000 5.05336331
|
|
9.25481174 8.91441310 2.52648957
|
|
9.27348826 7.13153690 7.58138957
|
|
10.82817321 8.02297500 10.10826240
|
|
10.78817679 8.02297500 5.05336331
|
|
1.52419972 0.89144345 4.42749592
|
|
1.56385028 4.45721190 9.48239592
|
|
12.34616979 10.69729993 1.89352510
|
|
0.00603021 0.00000007 6.94842510
|
|
12.33237003 3.56576310 4.42749592
|
|
0.01982997 1.78288690 9.48239592
|
|
1.53799713 2.67432500 1.89352510
|
|
1.55005287 2.67432500 6.94842510
|
|
1.52419972 6.24008810 4.42749592
|
|
1.56385028 9.80586190 9.48239592
|
|
12.34616979 5.34865000 1.89352510
|
|
0.00603021 5.34865000 6.94842510
|
|
12.33237003 8.91441310 4.42749592
|
|
0.01982997 7.13153690 9.48239592
|
|
1.53799713 8.02297500 1.89352510
|
|
1.55005287 8.02297500 6.94842510
|
|
4.61224972 0.89144345 4.42749592
|
|
4.65190028 4.45721190 9.48239592
|
|
3.08202213 10.69729993 1.89352510
|
|
3.09407787 0.00000007 6.94842510
|
|
3.06822472 3.56576310 4.42749592
|
|
3.10787528 1.78288690 9.48239592
|
|
4.62604713 2.67432500 1.89352510
|
|
4.63810287 2.67432500 6.94842510
|
|
4.61224972 6.24008810 4.42749592
|
|
4.65190028 9.80586190 9.48239592
|
|
3.08202213 5.34865000 1.89352510
|
|
3.09407787 5.34865000 6.94842510
|
|
3.06822472 8.91441310 4.42749592
|
|
3.10787528 7.13153690 9.48239592
|
|
4.62604713 8.02297500 1.89352510
|
|
4.63810287 8.02297500 6.94842510
|
|
7.70029972 0.89144345 4.42749592
|
|
7.73995028 4.45721190 9.48239592
|
|
6.17007213 10.69729993 1.89352510
|
|
6.18212787 0.00000007 6.94842510
|
|
6.15627472 3.56576310 4.42749592
|
|
6.19592528 1.78288690 9.48239592
|
|
7.71409713 2.67432500 1.89352510
|
|
7.72615287 2.67432500 6.94842510
|
|
7.70029972 6.24008810 4.42749592
|
|
7.73995028 9.80586190 9.48239592
|
|
6.17007213 5.34865000 1.89352510
|
|
6.18212787 5.34865000 6.94842510
|
|
6.15627472 8.91441310 4.42749592
|
|
6.19592528 7.13153690 9.48239592
|
|
7.71409713 8.02297500 1.89352510
|
|
7.72615287 8.02297500 6.94842510
|
|
10.78834972 0.89144345 4.42749592
|
|
10.82800028 4.45721190 9.48239592
|
|
9.25812213 10.69729993 1.89352510
|
|
9.27017787 0.00000007 6.94842510
|
|
9.24432472 3.56576310 4.42749592
|
|
9.28397528 1.78288690 9.48239592
|
|
10.80214713 2.67432500 1.89352510
|
|
10.81420287 2.67432500 6.94842510
|
|
10.78834972 6.24008810 4.42749592
|
|
10.82800028 9.80586190 9.48239592
|
|
9.25812213 5.34865000 1.89352510
|
|
9.27017787 5.34865000 6.94842510
|
|
9.24432472 8.91441310 4.42749592
|
|
9.28397528 7.13153690 9.48239592
|
|
10.80214713 8.02297500 1.89352510
|
|
10.81420287 8.02297500 6.94842510
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24247
|
|
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 24248
|
|
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 24261
|
|
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 24297
|
|
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 24299
|
|
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 24272
|
|
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 24251
|
|
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 24251
|
|
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 24258
|
|
k-point 12 : -0.3333-0.3333 0.3333 plane waves: 24258
|
|
k-point 13 : -0.3333 0.3333-0.3333 plane waves: 24258
|
|
k-point 14 : 0.3333-0.3333-0.3333 plane waves: 24258
|
|
|
|
maximum and minimum number of plane-waves per node : 24299 24247
|
|
|
|
maximum number of plane-waves: 24299
|
|
maximum index in each direction:
|
|
IXMAX= 20 IYMAX= 17 IZMAX= 16
|
|
IXMIN= -20 IYMIN= -17 IZMIN= -16
|
|
|
|
|
|
serial 3D FFT for wavefunctions
|
|
parallel 3D FFT for charge:
|
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
|
|
|
|
total amount of memory used by VASP MPI-rank0 220748. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93327. kBytes
|
|
fftplans : 5705. kBytes
|
|
grid : 23210. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 68113. kBytes
|
|
|
|
INWAV: cpu time 3.7320: real time 3.8064
|
|
Broyden mixing: mesh for mixing (old mesh)
|
|
NGX = 41 NGY = 35 NGZ = 33
|
|
(NGX =168 NGY =140 NGZ =140)
|
|
gives a total of 47355 points
|
|
|
|
charge density for first step will be calculated from the start-wavefunctions
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Maximum index for augmentation-charges 558 (set IRDMAX)
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
initial charge from wavefunction
|
|
First call to EWALD: gamma= 0.161
|
|
Maximum number of real-space cells 3x 3x 3
|
|
Maximum number of reciprocal cells 3x 3x 3
|
|
|
|
FEWALD: cpu time 0.0042: real time 0.0043
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0869: real time 0.0951
|
|
SETDIJ: cpu time 0.0117: real time 0.0196
|
|
EDDAV: cpu time 58.1735: real time 58.4660
|
|
DOS: cpu time 0.0073: real time 0.0147
|
|
CHARGE: cpu time 1.6899: real time 1.6970
|
|
MIXING: cpu time 0.0083: real time 0.0138
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.9777: real time 60.3063
|
|
|
|
eigenvalue-minimisations : 10360
|
|
total energy-change (2. order) :-0.9495537E+03 (-0.1078130E+03)
|
|
number of electron 512.0000049 magnetization
|
|
augmentation part -8.0308577 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32642E+01 rms(broyden)= 0.32641E+01
|
|
rms(prec ) = 0.32785E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.63501850
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.04351047
|
|
PAW double counting = 84552.72137800 -83474.09344755
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1109.36301672
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -949.55370016 eV
|
|
|
|
energy without entropy = -949.55370016 energy(sigma->0) = -949.55370016
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0800: real time 0.0804
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.5901: real time 61.8125
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.7194: real time 1.7254
|
|
MIXING: cpu time 0.0043: real time 0.0062
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.4057: real time 63.6365
|
|
|
|
eigenvalue-minimisations : 11172
|
|
total energy-change (2. order) :-0.1463362E+02 (-0.1515325E+02)
|
|
number of electron 512.0000051 magnetization
|
|
augmentation part -7.8286900 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20091E+01 rms(broyden)= 0.20091E+01
|
|
rms(prec ) = 0.20179E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 0.7095
|
|
0.7095
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2042.33030630
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.92524819
|
|
PAW double counting = 82023.20112053 -80944.37345549
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1079.34321564
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.18731674 eV
|
|
|
|
energy without entropy = -964.18731674 energy(sigma->0) = -964.18731674
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0786: real time 0.0790
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 62.2743: real time 62.4918
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6864: real time 1.6910
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.0548: real time 64.2772
|
|
|
|
eigenvalue-minimisations : 11368
|
|
total energy-change (2. order) :-0.1153495E+00 (-0.3121330E+00)
|
|
number of electron 512.0000051 magnetization
|
|
augmentation part -7.8274985 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14572E+01 rms(broyden)= 0.14572E+01
|
|
rms(prec ) = 0.14618E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7665
|
|
1.0062 2.5268
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2049.70896477
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.47392397
|
|
PAW double counting = 77197.58265560 -76118.93112113
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1086.23397943
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.30266620 eV
|
|
|
|
energy without entropy = -964.30266620 energy(sigma->0) = -964.30266620
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0788: real time 0.0791
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 62.2217: real time 62.4784
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6947: real time 1.7016
|
|
MIXING: cpu time 0.0037: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.0108: real time 64.2748
|
|
|
|
eigenvalue-minimisations : 11340
|
|
total energy-change (2. order) : 0.7737634E-01 (-0.6962102E-01)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.9300598 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.73714E-01 rms(broyden)= 0.73694E-01
|
|
rms(prec ) = 0.90012E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4682
|
|
2.4445 1.0301 0.9301
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2065.16745148
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.63163399
|
|
PAW double counting = 65839.60819576 -64761.43796462
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1101.09343580
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.22528987 eV
|
|
|
|
energy without entropy = -964.22528987 energy(sigma->0) = -964.22528987
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0792: real time 0.0795
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.1127: real time 61.4053
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6928: real time 1.6966
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.9000: real time 63.1968
|
|
|
|
eigenvalue-minimisations : 11116
|
|
total energy-change (2. order) : 0.8476748E-02 (-0.1278435E-01)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8991740 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36418E-01 rms(broyden)= 0.36417E-01
|
|
rms(prec ) = 0.40779E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4721
|
|
2.3877 1.7070 0.7969 0.9969
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2059.73131068
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.21911786
|
|
PAW double counting = 66010.66361190 -64932.45852863
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1096.04343574
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21681312 eV
|
|
|
|
energy without entropy = -964.21681312 energy(sigma->0) = -964.21681312
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0792: real time 0.0794
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.6343: real time 61.8381
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6940: real time 1.6954
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.4231: real time 63.6286
|
|
|
|
eigenvalue-minimisations : 11256
|
|
total energy-change (2. order) : 0.1412591E-02 (-0.2071149E-02)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8719360 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16534E-01 rms(broyden)= 0.16526E-01
|
|
rms(prec ) = 0.19025E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3604
|
|
2.4526 1.3519 0.9883 1.0047 1.0047
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2056.88396420
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.99707272
|
|
PAW double counting = 65909.04896104 -64830.82500885
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1093.40067807
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21540053 eV
|
|
|
|
energy without entropy = -964.21540053 energy(sigma->0) = -964.21540053
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0785: real time 0.0786
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 59.6697: real time 59.7894
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6893: real time 1.6914
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.4530: real time 61.5751
|
|
|
|
eigenvalue-minimisations : 10752
|
|
total energy-change (2. order) : 0.4327997E-03 (-0.3098216E-03)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8807025 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.55123E-02 rms(broyden)= 0.55121E-02
|
|
rms(prec ) = 0.60015E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4465
|
|
2.4350 2.1332 0.9075 1.0045 1.0993 1.0993
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.11470112
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.08999892
|
|
PAW double counting = 65873.70894931 -64795.48710655
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.54103102
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21496773 eV
|
|
|
|
energy without entropy = -964.21496773 energy(sigma->0) = -964.21496773
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0804: real time 0.0806
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 62.5582: real time 62.7099
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6961: real time 1.6993
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.3504: real time 64.5054
|
|
|
|
eigenvalue-minimisations : 11396
|
|
total energy-change (2. order) : 0.2174889E-04 (-0.2223266E-04)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816107 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16770E-02 rms(broyden)= 0.16767E-02
|
|
rms(prec ) = 0.17873E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3973
|
|
2.4996 1.7330 1.7330 1.0025 0.9035 0.9547 0.9547
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14663688
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09151647
|
|
PAW double counting = 65867.87078106 -64789.64379632
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56632900
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494598 eV
|
|
|
|
energy without entropy = -964.21494598 energy(sigma->0) = -964.21494598
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0793: real time 0.0796
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.0056: real time 61.1188
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6820: real time 1.6835
|
|
MIXING: cpu time 0.0037: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.7827: real time 62.8977
|
|
|
|
eigenvalue-minimisations : 11088
|
|
total energy-change (2. order) :-0.2656896E-05 (-0.4692966E-05)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8823029 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12412E-02 rms(broyden)= 0.12411E-02
|
|
rms(prec ) = 0.13943E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3752
|
|
2.5055 2.0557 1.5194 1.0721 1.0721 1.0003 0.8884 0.8884
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.23090160
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09754155
|
|
PAW double counting = 65859.74654123 -64781.51976757
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.64477707
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494864 eV
|
|
|
|
energy without entropy = -964.21494864 energy(sigma->0) = -964.21494864
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0790: real time 0.0792
|
|
SETDIJ: cpu time 0.0077: real time 0.0078
|
|
EDDAV: cpu time 60.1250: real time 60.2638
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6926: real time 1.6948
|
|
MIXING: cpu time 0.0041: real time 0.0041
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.9128: real time 62.0541
|
|
|
|
eigenvalue-minimisations : 10920
|
|
total energy-change (2. order) : 0.6173577E-06 (-0.5675602E-06)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8819939 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.55305E-03 rms(broyden)= 0.55303E-03
|
|
rms(prec ) = 0.61213E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3619
|
|
2.4968 1.8113 1.8113 1.2205 1.2205 1.0027 0.9089 0.8925 0.8925
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.18116551
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09344076
|
|
PAW double counting = 65858.21078418 -64779.98345947
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.59859133
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494802 eV
|
|
|
|
energy without entropy = -964.21494802 energy(sigma->0) = -964.21494802
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0791: real time 0.0794
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 61.6708: real time 61.7437
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6884: real time 1.6896
|
|
MIXING: cpu time 0.0039: real time 0.0039
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.4544: real time 63.5288
|
|
|
|
eigenvalue-minimisations : 11228
|
|
total energy-change (2. order) :-0.1390799E-06 (-0.6635602E-07)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8818839 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32181E-03 rms(broyden)= 0.32179E-03
|
|
rms(prec ) = 0.36099E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4204
|
|
2.4801 2.4801 1.6945 1.1506 1.1506 1.3065 0.9915 0.9915 0.9795 0.9795
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.16905182
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09239738
|
|
PAW double counting = 65857.42817657 -64779.20079930
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.58746831
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494816 eV
|
|
|
|
energy without entropy = -964.21494816 energy(sigma->0) = -964.21494816
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0787: real time 0.0790
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 60.1528: real time 60.2644
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6831: real time 1.6853
|
|
MIXING: cpu time 0.0040: real time 0.0040
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.9308: real time 62.0449
|
|
|
|
eigenvalue-minimisations : 10836
|
|
total energy-change (2. order) :-0.6118134E-06 (-0.1259433E-06)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816564 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.93277E-04 rms(broyden)= 0.93182E-04
|
|
rms(prec ) = 0.10270E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3679
|
|
2.5092 2.3229 1.9340 1.1916 1.1916 1.0697 1.0697 1.0003 0.8881 0.9349
|
|
0.9349
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14389898
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09028829
|
|
PAW double counting = 65856.70326703 -64778.47557745
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56411164
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494877 eV
|
|
|
|
energy without entropy = -964.21494877 energy(sigma->0) = -964.21494877
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0792: real time 0.0794
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 59.8125: real time 59.8820
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6939: real time 1.6950
|
|
MIXING: cpu time 0.0041: real time 0.0041
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.6020: real time 61.6726
|
|
|
|
eigenvalue-minimisations : 10780
|
|
total energy-change (2. order) : 0.9939686E-07 (-0.6168038E-08)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816856 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.61570E-04 rms(broyden)= 0.61568E-04
|
|
rms(prec ) = 0.62629E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3767
|
|
2.4567 2.4567 1.9152 1.2746 1.2746 1.2572 0.9922 0.9637 0.9571 0.9571
|
|
1.0075 1.0075
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14894515
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09068109
|
|
PAW double counting = 65856.84588195 -64778.61820372
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56877647
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494867 eV
|
|
|
|
energy without entropy = -964.21494867 energy(sigma->0) = -964.21494867
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0788: real time 0.0791
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 47.9554: real time 48.1389
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6963: real time 1.6975
|
|
MIXING: cpu time 0.0042: real time 0.0042
|
|
--------------------------------------------
|
|
LOOP: cpu time 49.7469: real time 49.9320
|
|
|
|
eigenvalue-minimisations : 7952
|
|
total energy-change (2. order) :-0.2247543E-07 ( 0.3701777E-09)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816846 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36457E-04 rms(broyden)= 0.36457E-04
|
|
rms(prec ) = 0.38486E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4403
|
|
2.7075 2.4770 1.9943 1.9943 1.2726 1.2726 1.0859 1.0859 0.9772 0.9772
|
|
1.0121 0.9760 0.8917
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14824755
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09063614
|
|
PAW double counting = 65857.13439217 -64778.90670123
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56811108
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494869 eV
|
|
|
|
energy without entropy = -964.21494869 energy(sigma->0) = -964.21494869
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0788: real time 0.0791
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 55.8221: real time 55.9547
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.7195: real time 1.7232
|
|
MIXING: cpu time 0.0042: real time 0.0042
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.6368: real time 57.7733
|
|
|
|
eigenvalue-minimisations : 9856
|
|
total energy-change (2. order) : 0.9305950E-08 ( 0.1446633E-09)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816960 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.89130E-05 rms(broyden)= 0.89114E-05
|
|
rms(prec ) = 0.91764E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4255
|
|
2.6364 2.4863 1.9894 1.9894 1.3107 1.3107 1.0927 1.0927 1.1169 1.1169
|
|
1.0060 0.9439 0.9324 0.9324
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14956784
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09074669
|
|
PAW double counting = 65857.41433628 -64779.18663127
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56930676
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494868 eV
|
|
|
|
energy without entropy = -964.21494868 energy(sigma->0) = -964.21494868
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0789: real time 0.0791
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 41.2231: real time 41.3071
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6944: real time 1.6957
|
|
MIXING: cpu time 0.0044: real time 0.0044
|
|
--------------------------------------------
|
|
LOOP: cpu time 43.0129: real time 43.0984
|
|
|
|
eigenvalue-minimisations : 6384
|
|
total energy-change (2. order) : 0.3266905E-08 ( 0.4186983E-09)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816973 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.45832E-05 rms(broyden)= 0.45827E-05
|
|
rms(prec ) = 0.47296E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4199
|
|
2.5450 2.5450 2.1949 2.0117 1.4929 1.4929 1.0886 1.0886 1.1454 1.1454
|
|
0.9452 0.9452 1.0013 0.9339 0.7226
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14980156
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09076171
|
|
PAW double counting = 65857.35802653 -64779.13032602
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56952996
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494868 eV
|
|
|
|
energy without entropy = -964.21494868 energy(sigma->0) = -964.21494868
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0785: real time 0.0787
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 41.0733: real time 41.1703
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.6667: real time 1.6693
|
|
MIXING: cpu time 0.0044: real time 0.0045
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.8352: real time 42.9350
|
|
|
|
eigenvalue-minimisations : 6300
|
|
total energy-change (2. order) :-0.1877197E-08 ( 0.4018386E-09)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816974 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18549E-05 rms(broyden)= 0.18546E-05
|
|
rms(prec ) = 0.20052E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4024
|
|
2.6698 2.5421 2.0713 2.0713 1.5603 1.5603 1.0797 1.0797 1.1430 1.1430
|
|
0.9977 0.9257 0.9341 0.9341 0.8630 0.8630
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14978599
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09075896
|
|
PAW double counting = 65857.33113568 -64779.10343760
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56951957
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494868 eV
|
|
|
|
energy without entropy = -964.21494868 energy(sigma->0) = -964.21494868
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0788: real time 0.0790
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 40.6448: real time 40.6955
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.6880: real time 1.6891
|
|
MIXING: cpu time 0.0046: real time 0.0046
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.4284: real time 42.4804
|
|
|
|
eigenvalue-minimisations : 6216
|
|
total energy-change (2. order) :-0.1236913E-08 ( 0.4533087E-09)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816973 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12268E-05 rms(broyden)= 0.12268E-05
|
|
rms(prec ) = 0.13179E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4273
|
|
2.6403 2.5930 2.1053 2.1053 1.6343 1.6343 1.2219 1.2219 1.0730 1.0730
|
|
1.1413 1.1413 0.9910 0.8975 0.8975 0.9464 0.9464
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14973675
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09075478
|
|
PAW double counting = 65857.32703153 -64779.09933298
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56947403
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494868 eV
|
|
|
|
energy without entropy = -964.21494868 energy(sigma->0) = -964.21494868
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 19) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0786: real time 0.0791
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 39.7221: real time 39.8027
|
|
DOS: cpu time 0.0044: real time 0.0045
|
|
CHARGE: cpu time 1.6673: real time 1.6788
|
|
MIXING: cpu time 0.0047: real time 0.0047
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.4850: real time 41.5774
|
|
|
|
eigenvalue-minimisations : 6020
|
|
total energy-change (2. order) :-0.1236913E-08 ( 0.4155698E-09)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816969 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.39046E-06 rms(broyden)= 0.39040E-06
|
|
rms(prec ) = 0.43985E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4115
|
|
2.7746 2.5358 2.2022 2.2022 1.4770 1.4770 1.2619 1.2619 1.2458 1.2458
|
|
1.0683 1.0683 0.9884 0.9353 0.9318 0.9318 0.8992 0.8992
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14970346
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09075193
|
|
PAW double counting = 65857.32121192 -64779.09351361
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56944385
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494868 eV
|
|
|
|
energy without entropy = -964.21494868 energy(sigma->0) = -964.21494868
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 20) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0790: real time 0.0791
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 39.4927: real time 39.5874
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.6756: real time 1.6770
|
|
MIXING: cpu time 0.0048: real time 0.0048
|
|
--------------------------------------------
|
|
LOOP: cpu time 41.2644: real time 41.3606
|
|
|
|
eigenvalue-minimisations : 5964
|
|
total energy-change (2. order) : 0.1011358E-08 ( 0.3795735E-09)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816969 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35223E-06 rms(broyden)= 0.35220E-06
|
|
rms(prec ) = 0.37329E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3954
|
|
2.7886 2.5300 2.1386 2.1386 1.5549 1.5549 1.4056 1.4056 1.0761 1.0761
|
|
1.0933 1.0933 1.0660 1.0660 0.9888 0.9213 0.9213 0.9255 0.7685
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14971516
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09075263
|
|
PAW double counting = 65857.31842552 -64779.09072728
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56945492
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494868 eV
|
|
|
|
energy without entropy = -964.21494868 energy(sigma->0) = -964.21494868
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 21) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0784: real time 0.0786
|
|
SETDIJ: cpu time 0.0078: real time 0.0078
|
|
EDDAV: cpu time 39.1368: real time 39.2247
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.2274: real time 39.3156
|
|
|
|
eigenvalue-minimisations : 5880
|
|
total energy-change (2. order) : 0.2546585E-09 ( 0.3601734E-09)
|
|
number of electron 512.0000050 magnetization
|
|
augmentation part -7.8816969 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18160.49293684
|
|
-Hartree energ DENC = -2058.14971954
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.09075308
|
|
PAW double counting = 65857.32063864 -64779.09294036
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.56945879
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494868 eV
|
|
|
|
energy without entropy = -964.21494868 energy(sigma->0) = -964.21494868
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5167 2 -80.5167 3 -80.4749 4 -80.4749 5 -80.5168
|
|
6 -80.5167 7 -80.4749 8 -80.4749 9 -80.5168 10 -80.5167
|
|
11 -80.4749 12 -80.4749 13 -80.5167 14 -80.5168 15 -80.4749
|
|
16 -80.4749 17 -80.5167 18 -80.5167 19 -80.4749 20 -80.4749
|
|
21 -80.5168 22 -80.5167 23 -80.4749 24 -80.4749 25 -80.5167
|
|
26 -80.5168 27 -80.4749 28 -80.4749 29 -80.5167 30 -80.5167
|
|
31 -80.4749 32 -80.4749 33 -80.5167 34 -80.5168 35 -80.4749
|
|
36 -80.4749 37 -80.5168 38 -80.5167 39 -80.4749 40 -80.4749
|
|
41 -80.5167 42 -80.5168 43 -80.4749 44 -80.4749 45 -80.5167
|
|
46 -80.5168 47 -80.4749 48 -80.4749 49 -80.5167 50 -80.5168
|
|
51 -80.4749 52 -80.4749 53 -80.5167 54 -80.5168 55 -80.4749
|
|
56 -80.4749 57 -80.5167 58 -80.5168 59 -80.4749 60 -80.4749
|
|
61 -80.5167 62 -80.5168 63 -80.4749 64 -80.4749 65 -44.9023
|
|
66 -44.9023 67 -44.9632 68 -44.9632 69 -44.9023 70 -44.9023
|
|
71 -44.9632 72 -44.9632 73 -44.9023 74 -44.9023 75 -44.9632
|
|
76 -44.9632 77 -44.9023 78 -44.9023 79 -44.9632 80 -44.9632
|
|
81 -44.9023 82 -44.9023 83 -44.9632 84 -44.9632 85 -44.9023
|
|
86 -44.9023 87 -44.9632 88 -44.9632 89 -44.9023 90 -44.9023
|
|
91 -44.9632 92 -44.9632 93 -44.9023 94 -44.9023 95 -44.9632
|
|
96 -44.9632 97 -44.9023 98 -44.9023 99 -44.9632 100 -44.9632
|
|
101 -44.9023 102 -44.9023 103 -44.9632 104 -44.9632 105 -44.9023
|
|
106 -44.9023 107 -44.9632 108 -44.9632 109 -44.9023 110 -44.9023
|
|
111 -44.9632 112 -44.9632 113 -44.9023 114 -44.9023 115 -44.9632
|
|
116 -44.9632 117 -44.9023 118 -44.9023 119 -44.9632 120 -44.9632
|
|
121 -44.9023 122 -44.9023 123 -44.9632 124 -44.9632 125 -44.9023
|
|
126 -44.9023 127 -44.9632 128 -44.9632
|
|
|
|
|
|
|
|
E-fermi : 9.0305 XC(G=0): -11.3153 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0304835980
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3375 2.00000
|
|
2 -6.5392 2.00000
|
|
3 -6.5392 2.00000
|
|
4 -6.2796 2.00000
|
|
5 -6.2796 2.00000
|
|
6 -6.1691 2.00000
|
|
7 -6.1331 2.00000
|
|
8 -5.5228 2.00000
|
|
9 -5.5228 2.00000
|
|
10 -5.5198 2.00000
|
|
11 -5.5198 2.00000
|
|
12 -5.4020 2.00000
|
|
13 -5.4020 2.00000
|
|
14 -5.3614 2.00000
|
|
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k-point 9 : 0.0000 0.3333 0.3333
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2 -6.7284 2.00000
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3 -6.6843 2.00000
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11 -5.5668 2.00000
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40 -3.5521 2.00000
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41 -3.5515 2.00000
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42 -3.5268 2.00000
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43 -3.5212 2.00000
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44 -3.2773 2.00000
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45 -3.2757 2.00000
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48 -3.0360 2.00000
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49 -2.8719 2.00000
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50 -2.8649 2.00000
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51 -2.8614 2.00000
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52 -2.8234 2.00000
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54 -2.6362 2.00000
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55 -2.6330 2.00000
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56 -2.5284 2.00000
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58 -2.4998 2.00000
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59 -2.4558 2.00000
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60 -2.4485 2.00000
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61 -2.3847 2.00000
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62 -2.3711 2.00000
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63 -2.3212 2.00000
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64 -2.3095 2.00000
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65 -0.0903 2.00000
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66 -0.0685 2.00000
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69 0.2715 2.00000
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70 0.3327 2.00000
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71 0.3433 2.00000
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72 0.3677 2.00000
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74 0.5503 2.00000
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75 0.5575 2.00000
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76 0.6016 2.00000
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77 0.6033 2.00000
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79 0.7730 2.00000
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80 0.7853 2.00000
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81 0.7899 2.00000
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83 0.8885 2.00000
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84 0.8947 2.00000
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85 0.9025 2.00000
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86 0.9430 2.00000
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87 0.9452 2.00000
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90 1.0825 2.00000
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91 1.0896 2.00000
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93 1.1619 2.00000
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94 1.1631 2.00000
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95 1.2301 2.00000
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102 1.8297 2.00000
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103 1.8405 2.00000
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104 1.8468 2.00000
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105 1.8582 2.00000
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106 1.8593 2.00000
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107 1.9337 2.00000
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108 1.9934 2.00000
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109 2.0054 2.00000
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110 2.1241 2.00000
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112 2.1919 2.00000
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113 2.1983 2.00000
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115 2.3428 2.00000
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116 2.7875 2.00000
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117 2.8097 2.00000
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118 2.9053 2.00000
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119 2.9114 2.00000
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120 2.9810 2.00000
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121 3.0034 2.00000
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123 3.1303 2.00000
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124 3.1794 2.00000
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125 3.1806 2.00000
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126 3.3229 2.00000
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127 3.3594 2.00000
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128 3.3840 2.00000
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129 3.5720 2.00000
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130 3.5744 2.00000
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131 3.5984 2.00000
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132 3.6007 2.00000
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133 3.6040 2.00000
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134 3.6065 2.00000
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135 3.6180 2.00000
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136 3.6242 2.00000
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138 3.6443 2.00000
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139 3.6562 2.00000
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140 3.6892 2.00000
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141 3.8157 2.00000
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142 3.8379 2.00000
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143 3.9170 2.00000
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144 3.9187 2.00000
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145 4.0745 2.00000
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146 4.0770 2.00000
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147 4.0815 2.00000
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148 4.0975 2.00000
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149 4.0984 2.00000
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150 4.1126 2.00000
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151 4.1557 2.00000
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152 4.1902 2.00000
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153 4.2296 2.00000
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154 4.3141 2.00000
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155 4.3351 2.00000
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156 4.3882 2.00000
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157 4.3929 2.00000
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158 4.4201 2.00000
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160 4.4564 2.00000
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161 4.5031 2.00000
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162 4.5208 2.00000
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164 4.5353 2.00000
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165 4.5543 2.00000
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166 4.5603 2.00000
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173 4.8511 2.00000
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254 7.6836 2.00000
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255 7.6857 2.00000
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257 10.7223 0.00000
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|
258 10.8356 0.00000
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259 11.0082 0.00000
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|
260 11.0725 0.00000
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|
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|
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270 11.8342 0.00000
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271 11.8910 0.00000
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272 11.8991 0.00000
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|
273 11.9156 0.00000
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|
274 11.9255 0.00000
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|
275 12.0114 0.00000
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|
276 12.0273 0.00000
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|
277 12.0871 0.00000
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278 12.1488 0.00000
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|
279 12.2212 0.00000
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280 12.2671 0.00000
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|
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|
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285 12.4829 0.00000
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|
286 12.5723 0.00000
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|
287 12.5843 0.00000
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|
288 12.7017 0.00000
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|
289 12.8313 0.00000
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|
290 12.8688 0.00000
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|
291 12.8799 0.00000
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|
292 12.8821 0.00000
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|
293 13.0840 0.00000
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294 13.0905 0.00000
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295 13.1189 0.00000
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298 13.2954 0.00000
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299 13.2979 0.00000
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302 13.3914 0.00000
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310 13.8498 0.00000
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311 13.8941 0.00000
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313 13.9577 0.00000
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335 14.7487 0.00000
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336 14.8171 0.00000
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|
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k-point 10 : 0.0000 -0.3333 0.3333
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11 -5.5668 2.00000
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131 3.5984 2.00000
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144 3.9187 2.00000
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155 4.3351 2.00000
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160 4.4564 2.00000
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173 4.8511 2.00000
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178 5.1418 2.00000
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179 5.1701 2.00000
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180 5.1896 2.00000
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183 5.3082 2.00000
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184 5.3152 2.00000
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186 5.3416 2.00000
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188 5.3697 2.00000
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191 5.6017 2.00000
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194 5.8032 2.00000
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203 6.0768 2.00000
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204 6.0838 2.00000
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206 6.1168 2.00000
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208 6.1474 2.00000
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209 6.1861 2.00000
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210 6.2426 2.00000
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211 6.2579 2.00000
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212 6.2667 2.00000
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214 6.2897 2.00000
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215 6.2929 2.00000
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227 6.5392 2.00000
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231 6.5972 2.00000
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232 6.7076 2.00000
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234 6.7405 2.00000
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239 6.9505 2.00000
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240 6.9948 2.00000
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241 7.0203 2.00000
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242 7.0452 2.00000
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243 7.1158 2.00000
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245 7.2062 2.00000
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247 7.2340 2.00000
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248 7.3062 2.00000
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250 7.3866 2.00000
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252 7.3906 2.00000
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253 7.6239 2.00000
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254 7.6836 2.00000
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255 7.6857 2.00000
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256 7.9146 2.00000
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257 10.7223 0.00000
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258 10.8356 0.00000
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259 11.0082 0.00000
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260 11.0725 0.00000
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261 11.1616 0.00000
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262 11.1788 0.00000
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263 11.1831 0.00000
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264 11.3345 0.00000
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265 11.6288 0.00000
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266 11.6533 0.00000
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267 11.6707 0.00000
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268 11.7130 0.00000
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269 11.8322 0.00000
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270 11.8342 0.00000
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271 11.8910 0.00000
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272 11.8991 0.00000
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273 11.9156 0.00000
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274 11.9255 0.00000
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275 12.0114 0.00000
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276 12.0273 0.00000
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277 12.0871 0.00000
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278 12.1488 0.00000
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279 12.2212 0.00000
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280 12.2671 0.00000
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281 12.2718 0.00000
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282 12.3804 0.00000
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283 12.4258 0.00000
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284 12.4674 0.00000
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285 12.4829 0.00000
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286 12.5723 0.00000
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287 12.5843 0.00000
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288 12.7017 0.00000
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289 12.8313 0.00000
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290 12.8688 0.00000
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291 12.8799 0.00000
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292 12.8821 0.00000
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293 13.0840 0.00000
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294 13.0905 0.00000
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295 13.1189 0.00000
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296 13.2579 0.00000
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297 13.2622 0.00000
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298 13.2954 0.00000
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299 13.2979 0.00000
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303 13.5153 0.00000
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314 13.9723 0.00000
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319 14.2266 0.00000
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320 14.2748 0.00000
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321 14.2756 0.00000
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322 14.3560 0.00000
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324 14.3942 0.00000
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327 14.5445 0.00000
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k-point 11 : 0.3333 0.3333 0.3333
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band No. band energies occupation
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150 4.3253 2.00000
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157 4.5042 2.00000
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160 4.5269 2.00000
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162 4.5744 2.00000
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163 4.5787 2.00000
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159 4.5058 2.00000
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160 4.5075 2.00000
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161 4.5346 2.00000
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162 4.5771 2.00000
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163 4.5988 2.00000
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164 4.6898 2.00000
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165 4.7022 2.00000
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166 4.7650 2.00000
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167 4.7815 2.00000
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168 4.7825 2.00000
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169 4.8872 2.00000
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170 4.9164 2.00000
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171 4.9532 2.00000
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172 4.9549 2.00000
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173 5.0603 2.00000
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174 5.1160 2.00000
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175 5.1290 2.00000
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176 5.1423 2.00000
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177 5.1555 2.00000
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178 5.1752 2.00000
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179 5.1858 2.00000
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180 5.2184 2.00000
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181 5.2602 2.00000
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182 5.2862 2.00000
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183 5.2895 2.00000
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184 5.3080 2.00000
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185 5.3187 2.00000
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186 5.3257 2.00000
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187 5.3262 2.00000
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188 5.4318 2.00000
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189 5.4350 2.00000
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190 5.4763 2.00000
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191 5.5255 2.00000
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192 5.6108 2.00000
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193 5.6243 2.00000
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194 5.6546 2.00000
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195 5.7392 2.00000
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196 5.8078 2.00000
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197 5.8090 2.00000
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198 5.8096 2.00000
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199 5.9398 2.00000
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200 5.9471 2.00000
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201 5.9536 2.00000
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202 5.9651 2.00000
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203 6.0191 2.00000
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204 6.0590 2.00000
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205 6.0685 2.00000
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206 6.0804 2.00000
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207 6.1133 2.00000
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208 6.1436 2.00000
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209 6.1443 2.00000
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210 6.1524 2.00000
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211 6.1541 2.00000
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212 6.1585 2.00000
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213 6.1794 2.00000
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214 6.2096 2.00000
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215 6.2639 2.00000
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216 6.3227 2.00000
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217 6.3393 2.00000
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218 6.3622 2.00000
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|
219 6.3827 2.00000
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|
220 6.3852 2.00000
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|
221 6.4609 2.00000
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222 6.4708 2.00000
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223 6.4711 2.00000
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224 6.5126 2.00000
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225 6.5142 2.00000
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226 6.5431 2.00000
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|
227 6.5473 2.00000
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|
228 6.5478 2.00000
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|
229 6.5820 2.00000
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230 6.5843 2.00000
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231 6.6044 2.00000
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232 6.6184 2.00000
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233 6.6388 2.00000
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|
234 6.6453 2.00000
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|
235 6.6864 2.00000
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|
236 6.7460 2.00000
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|
237 6.7652 2.00000
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238 6.7676 2.00000
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|
239 6.7716 2.00000
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240 6.8059 2.00000
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|
241 6.9377 2.00000
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|
242 6.9630 2.00000
|
|
243 7.0435 2.00000
|
|
244 7.0464 2.00000
|
|
245 7.1060 2.00000
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|
246 7.1090 2.00000
|
|
247 7.1763 2.00000
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248 7.3213 2.00000
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|
249 7.3799 2.00000
|
|
250 7.3833 2.00000
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|
251 7.4229 2.00000
|
|
252 7.4238 2.00000
|
|
253 7.5060 2.00000
|
|
254 7.6494 2.00000
|
|
255 7.6847 2.00000
|
|
256 7.8163 2.00000
|
|
257 10.9229 0.00000
|
|
258 11.0507 0.00000
|
|
259 11.1485 0.00000
|
|
260 11.1603 0.00000
|
|
261 11.3097 0.00000
|
|
262 11.3335 0.00000
|
|
263 11.3436 0.00000
|
|
264 11.5427 0.00000
|
|
265 11.5453 0.00000
|
|
266 11.5584 0.00000
|
|
267 11.6241 0.00000
|
|
268 11.6244 0.00000
|
|
269 11.6566 0.00000
|
|
270 11.6669 0.00000
|
|
271 11.7160 0.00000
|
|
272 11.7724 0.00000
|
|
273 11.8461 0.00000
|
|
274 11.8954 0.00000
|
|
275 11.9040 0.00000
|
|
276 11.9696 0.00000
|
|
277 12.0314 0.00000
|
|
278 12.1091 0.00000
|
|
279 12.2550 0.00000
|
|
280 12.4198 0.00000
|
|
281 12.4535 0.00000
|
|
282 12.6743 0.00000
|
|
283 12.7161 0.00000
|
|
284 12.8278 0.00000
|
|
285 12.8804 0.00000
|
|
286 12.9669 0.00000
|
|
287 12.9861 0.00000
|
|
288 12.9948 0.00000
|
|
289 13.0288 0.00000
|
|
290 13.0536 0.00000
|
|
291 13.1217 0.00000
|
|
292 13.1237 0.00000
|
|
293 13.2189 0.00000
|
|
294 13.2472 0.00000
|
|
295 13.2608 0.00000
|
|
296 13.2771 0.00000
|
|
297 13.2814 0.00000
|
|
298 13.3216 0.00000
|
|
299 13.3378 0.00000
|
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300 13.4613 0.00000
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|
301 13.5737 0.00000
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|
302 13.6017 0.00000
|
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303 13.6679 0.00000
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|
304 13.6888 0.00000
|
|
305 13.6964 0.00000
|
|
306 13.7012 0.00000
|
|
307 13.8057 0.00000
|
|
308 13.8430 0.00000
|
|
309 13.8619 0.00000
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|
310 13.8649 0.00000
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|
311 13.9018 0.00000
|
|
312 13.9052 0.00000
|
|
313 13.9096 0.00000
|
|
314 14.0356 0.00000
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|
315 14.0641 0.00000
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|
316 14.0643 0.00000
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|
317 14.0841 0.00000
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318 14.1212 0.00000
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|
319 14.1453 0.00000
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|
320 14.1462 0.00000
|
|
321 14.1649 0.00000
|
|
322 14.2070 0.00000
|
|
323 14.2207 0.00000
|
|
324 14.2359 0.00000
|
|
325 14.2956 0.00000
|
|
326 14.3034 0.00000
|
|
327 14.3036 0.00000
|
|
328 14.3949 0.00000
|
|
329 14.4052 0.00000
|
|
330 14.4760 0.00000
|
|
331 14.5331 0.00000
|
|
332 14.5862 0.00000
|
|
333 14.6319 0.00000
|
|
334 14.6670 0.00000
|
|
335 14.6930 0.00000
|
|
336 14.7108 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.218 -0.000 0.001 0.000 -0.000 0.001 0.000
|
|
25.218 35.186 -0.000 0.001 0.000 -0.000 0.001 0.001
|
|
-0.000 -0.000 4.122 0.000 -0.000 7.679 0.000 -0.000
|
|
0.001 0.001 0.000 4.122 0.000 0.000 7.679 0.000
|
|
0.000 0.000 -0.000 0.000 4.122 -0.000 0.000 7.679
|
|
-0.000 -0.000 7.679 0.000 -0.000 14.317 0.000 -0.000
|
|
0.001 0.001 0.000 7.679 0.000 0.000 14.316 0.000
|
|
0.000 0.001 -0.000 0.000 7.679 -0.000 0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.934 -3.577 -0.000 -0.041 -0.021 0.000 0.016 0.008
|
|
-3.577 1.754 0.000 0.023 0.010 -0.000 -0.008 -0.004
|
|
-0.000 0.000 3.942 0.000 0.014 -1.067 -0.000 -0.004
|
|
-0.041 0.023 0.000 3.911 0.001 -0.000 -1.055 -0.000
|
|
-0.021 0.010 0.014 0.001 3.942 -0.004 -0.000 -1.067
|
|
0.000 -0.000 -1.067 -0.000 -0.004 0.304 0.000 0.001
|
|
0.016 -0.008 -0.000 -1.055 -0.000 0.000 0.300 0.000
|
|
0.008 -0.004 -0.004 -0.000 -1.067 0.001 0.000 0.304
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.7089: real time 1.7103
|
|
FORLOC: cpu time 0.0561: real time 0.0561
|
|
FORNL : cpu time 19.8675: real time 19.9187
|
|
STRESS: cpu time 53.8123: real time 54.0126
|
|
FORCOR: cpu time 0.1236: real time 0.1245
|
|
FORHAR: cpu time 0.0701: real time 0.0727
|
|
MIXING: cpu time 0.0042: real time 0.0042
|
|
OFIELD: cpu time 0.0007: real time 0.0040
|
|
|
|
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 -6077.89637 -6078.31959 -6004.44470 16.83434 -0.00000 0.00001
|
|
Hartree 671.78829 671.75359 714.60787 5.66536 0.00001 0.00000
|
|
E(xc) -1819.51998 -1819.52147 -1817.87766 -0.04911 -0.00000 -0.00000
|
|
Local -1292.49596 -1292.07112 -1399.96516 -22.79332 -0.00001 -0.00001
|
|
n-local 2163.23854 2163.19017 2149.37849 0.95652 0.00000 0.00000
|
|
augment -367.27697 -367.27778 -366.60532 -0.10149 -0.00000 0.00000
|
|
Kinetic 6012.46865 6012.64487 6015.16860 1.96720 0.00002 -0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 0.49592 0.58839 0.45183 2.47949 0.00002 0.00000
|
|
in kB 0.59479 0.70569 0.54190 2.97381 0.00002 0.00000
|
|
external pressure = 0.61 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
|
|
-.541E+00 -.847E-03 -.114E+01 0.407E+00 0.130E-02 0.903E+00 0.172E+00 0.314E-03 0.240E+00 0.107E-07 0.882E-07 0.168E-06
|
|
0.541E+00 0.184E-02 -.114E+01 -.407E+00 -.224E-02 0.903E+00 -.172E+00 -.513E-03 0.240E+00 0.733E-08 -.471E-07 -.206E-06
|
|
-.488E+00 0.126E-02 -.867E+00 0.346E+00 -.116E-02 0.945E+00 0.604E-01 -.136E-03 -.760E-01 -.302E-06 -.437E-07 -.119E-06
|
|
0.488E+00 -.954E-03 -.867E+00 -.346E+00 0.869E-03 0.944E+00 -.604E-01 0.172E-03 -.760E-01 -.803E-07 -.155E-07 0.116E-06
|
|
-.541E+00 -.192E-02 -.114E+01 0.407E+00 0.235E-02 0.903E+00 0.172E+00 0.488E-03 0.240E+00 0.489E-07 -.614E-08 0.116E-06
|
|
0.541E+00 0.186E-02 -.114E+01 -.407E+00 -.226E-02 0.903E+00 -.172E+00 -.499E-03 0.240E+00 0.168E-07 -.293E-07 -.237E-06
|
|
-.489E+00 0.114E-02 -.867E+00 0.347E+00 -.109E-02 0.945E+00 0.606E-01 -.116E-03 -.759E-01 0.771E-07 0.256E-07 -.793E-08
|
|
0.489E+00 -.192E-02 -.867E+00 -.347E+00 0.170E-02 0.944E+00 -.606E-01 0.367E-03 -.760E-01 -.496E-07 -.312E-07 0.184E-06
|
|
-.541E+00 -.181E-02 -.114E+01 0.407E+00 0.222E-02 0.903E+00 0.172E+00 0.478E-03 0.240E+00 0.433E-08 0.266E-07 0.271E-06
|
|
0.541E+00 0.191E-02 -.114E+01 -.407E+00 -.231E-02 0.903E+00 -.172E+00 -.511E-03 0.240E+00 -.103E-06 -.112E-06 -.345E-06
|
|
-.488E+00 0.125E-02 -.867E+00 0.346E+00 -.115E-02 0.944E+00 0.604E-01 -.176E-03 -.759E-01 0.621E-07 -.339E-08 0.217E-08
|
|
0.488E+00 -.144E-02 -.867E+00 -.346E+00 0.134E-02 0.944E+00 -.604E-01 0.182E-03 -.760E-01 0.152E-06 0.628E-07 0.914E-07
|
|
-.541E+00 -.193E-02 -.114E+01 0.407E+00 0.235E-02 0.903E+00 0.172E+00 0.493E-03 0.240E+00 0.971E-08 -.516E-07 0.232E-06
|
|
0.541E+00 0.173E-02 -.114E+01 -.407E+00 -.213E-02 0.903E+00 -.172E+00 -.497E-03 0.240E+00 0.125E-06 0.302E-07 -.256E-06
|
|
-.489E+00 0.107E-02 -.867E+00 0.347E+00 -.102E-02 0.945E+00 0.606E-01 -.119E-03 -.759E-01 0.110E-07 -.109E-06 -.509E-08
|
|
0.489E+00 -.168E-02 -.867E+00 -.347E+00 0.154E-02 0.944E+00 -.606E-01 0.235E-03 -.760E-01 0.104E-06 -.162E-07 0.735E-07
|
|
-.541E+00 -.945E-03 -.114E+01 0.407E+00 0.139E-02 0.903E+00 0.172E+00 0.331E-03 0.240E+00 0.991E-07 -.353E-07 0.153E-06
|
|
0.541E+00 0.174E-02 -.114E+01 -.407E+00 -.215E-02 0.903E+00 -.172E+00 -.497E-03 0.240E+00 0.110E-07 0.578E-07 0.128E-07
|
|
-.488E+00 0.128E-02 -.867E+00 0.347E+00 -.117E-02 0.945E+00 0.605E-01 -.139E-03 -.760E-01 0.128E-06 0.105E-06 -.408E-07
|
|
0.488E+00 -.938E-03 -.867E+00 -.347E+00 0.858E-03 0.944E+00 -.605E-01 0.170E-03 -.760E-01 0.137E-07 -.178E-06 -.252E-07
|
|
-.541E+00 -.194E-02 -.114E+01 0.407E+00 0.236E-02 0.903E+00 0.172E+00 0.488E-03 0.240E+00 -.446E-07 -.160E-07 0.432E-07
|
|
0.541E+00 0.186E-02 -.114E+01 -.407E+00 -.225E-02 0.903E+00 -.172E+00 -.501E-03 0.240E+00 -.854E-07 0.962E-07 -.117E-06
|
|
-.488E+00 0.135E-02 -.867E+00 0.347E+00 -.126E-02 0.944E+00 0.605E-01 -.170E-03 -.759E-01 0.598E-07 0.994E-07 -.139E-06
|
|
0.488E+00 -.172E-02 -.867E+00 -.347E+00 0.154E-02 0.945E+00 -.605E-01 0.313E-03 -.759E-01 0.924E-08 -.782E-07 0.736E-07
|
|
-.541E+00 -.190E-02 -.114E+01 0.407E+00 0.231E-02 0.903E+00 0.172E+00 0.495E-03 0.240E+00 0.103E-07 0.358E-07 0.160E-06
|
|
0.541E+00 0.181E-02 -.114E+01 -.407E+00 -.222E-02 0.903E+00 -.172E+00 -.495E-03 0.240E+00 0.477E-07 -.821E-07 -.180E-06
|
|
-.488E+00 0.127E-02 -.867E+00 0.347E+00 -.117E-02 0.945E+00 0.605E-01 -.178E-03 -.759E-01 0.136E-06 -.964E-07 -.978E-07
|
|
0.488E+00 -.143E-02 -.867E+00 -.347E+00 0.133E-02 0.944E+00 -.605E-01 0.179E-03 -.760E-01 -.950E-07 0.169E-06 0.808E-07
|
|
-.541E+00 -.194E-02 -.114E+01 0.407E+00 0.236E-02 0.903E+00 0.172E+00 0.493E-03 0.240E+00 0.375E-07 -.745E-07 0.353E-06
|
|
0.541E+00 0.172E-02 -.114E+01 -.407E+00 -.212E-02 0.903E+00 -.172E+00 -.500E-03 0.240E+00 -.441E-07 0.475E-07 -.272E-06
|
|
-.488E+00 0.127E-02 -.867E+00 0.347E+00 -.118E-02 0.945E+00 0.605E-01 -.173E-03 -.759E-01 -.374E-08 0.102E-07 -.719E-08
|
|
0.488E+00 -.147E-02 -.867E+00 -.347E+00 0.137E-02 0.944E+00 -.605E-01 0.182E-03 -.760E-01 -.137E-06 0.601E-07 0.503E-07
|
|
-.541E+00 -.952E-03 -.114E+01 0.407E+00 0.139E-02 0.903E+00 0.172E+00 0.333E-03 0.240E+00 -.938E-08 -.323E-07 0.159E-06
|
|
0.541E+00 0.174E-02 -.114E+01 -.407E+00 -.214E-02 0.903E+00 -.172E+00 -.495E-03 0.240E+00 -.147E-07 0.975E-07 -.645E-07
|
|
-.488E+00 0.126E-02 -.867E+00 0.347E+00 -.116E-02 0.945E+00 0.605E-01 -.136E-03 -.760E-01 0.213E-06 0.887E-08 -.753E-07
|
|
0.488E+00 -.954E-03 -.867E+00 -.347E+00 0.869E-03 0.944E+00 -.605E-01 0.172E-03 -.760E-01 0.410E-07 0.189E-07 0.439E-08
|
|
-.541E+00 -.193E-02 -.114E+01 0.407E+00 0.235E-02 0.903E+00 0.172E+00 0.489E-03 0.240E+00 0.424E-07 0.939E-08 0.659E-07
|
|
0.541E+00 0.187E-02 -.114E+01 -.407E+00 -.226E-02 0.903E+00 -.172E+00 -.500E-03 0.240E+00 -.165E-07 -.617E-07 0.646E-08
|
|
-.488E+00 0.136E-02 -.867E+00 0.347E+00 -.126E-02 0.944E+00 0.605E-01 -.174E-03 -.759E-01 0.144E-06 -.119E-06 -.167E-06
|
|
0.488E+00 -.171E-02 -.867E+00 -.347E+00 0.153E-02 0.945E+00 -.605E-01 0.309E-03 -.759E-01 0.121E-06 -.692E-07 -.675E-07
|
|
-.541E+00 -.191E-02 -.114E+01 0.407E+00 0.232E-02 0.903E+00 0.172E+00 0.497E-03 0.240E+00 0.250E-07 -.393E-07 0.291E-06
|
|
0.541E+00 0.181E-02 -.114E+01 -.407E+00 -.222E-02 0.903E+00 -.172E+00 -.493E-03 0.240E+00 0.764E-07 0.155E-06 0.812E-07
|
|
-.488E+00 0.125E-02 -.867E+00 0.347E+00 -.115E-02 0.944E+00 0.605E-01 -.175E-03 -.759E-01 -.656E-07 -.179E-06 -.101E-06
|
|
0.488E+00 -.144E-02 -.867E+00 -.347E+00 0.134E-02 0.944E+00 -.605E-01 0.182E-03 -.760E-01 0.138E-06 0.159E-06 0.582E-07
|
|
-.541E+00 -.193E-02 -.114E+01 0.407E+00 0.235E-02 0.903E+00 0.172E+00 0.494E-03 0.240E+00 -.976E-08 0.525E-07 0.143E-06
|
|
0.541E+00 0.173E-02 -.114E+01 -.407E+00 -.213E-02 0.903E+00 -.172E+00 -.499E-03 0.240E+00 -.121E-06 -.608E-07 -.219E-06
|
|
-.488E+00 0.128E-02 -.867E+00 0.347E+00 -.119E-02 0.945E+00 0.605E-01 -.177E-03 -.759E-01 0.190E-07 0.258E-06 -.557E-07
|
|
0.488E+00 -.146E-02 -.867E+00 -.347E+00 0.137E-02 0.944E+00 -.605E-01 0.177E-03 -.760E-01 -.133E-06 -.205E-06 -.377E-07
|
|
-.541E+00 -.105E-02 -.114E+01 0.407E+00 0.148E-02 0.903E+00 0.172E+00 0.349E-03 0.240E+00 -.838E-07 0.714E-08 0.223E-06
|
|
0.541E+00 0.164E-02 -.114E+01 -.407E+00 -.205E-02 0.903E+00 -.172E+00 -.478E-03 0.240E+00 -.205E-07 -.732E-08 -.235E-06
|
|
-.488E+00 0.124E-02 -.867E+00 0.347E+00 -.115E-02 0.945E+00 0.605E-01 -.133E-03 -.760E-01 -.314E-07 0.862E-07 -.260E-06
|
|
0.488E+00 -.971E-03 -.867E+00 -.347E+00 0.881E-03 0.944E+00 -.605E-01 0.175E-03 -.760E-01 0.204E-07 0.218E-06 0.114E-06
|
|
-.541E+00 -.192E-02 -.114E+01 0.407E+00 0.235E-02 0.903E+00 0.172E+00 0.490E-03 0.240E+00 -.290E-07 0.201E-07 0.192E-06
|
|
0.541E+00 0.187E-02 -.114E+01 -.407E+00 -.227E-02 0.903E+00 -.172E+00 -.499E-03 0.240E+00 0.702E-07 -.152E-06 0.131E-06
|
|
-.489E+00 0.156E-02 -.867E+00 0.347E+00 -.143E-02 0.944E+00 0.606E-01 -.228E-03 -.760E-01 -.277E-06 -.196E-06 -.117E-06
|
|
0.489E+00 -.151E-02 -.867E+00 -.347E+00 0.137E-02 0.945E+00 -.606E-01 0.255E-03 -.759E-01 -.875E-07 -.902E-07 0.306E-07
|
|
-.541E+00 -.201E-02 -.114E+01 0.407E+00 0.241E-02 0.903E+00 0.172E+00 0.513E-03 0.240E+00 -.252E-07 -.283E-07 0.874E-07
|
|
0.541E+00 0.171E-02 -.114E+01 -.407E+00 -.212E-02 0.903E+00 -.172E+00 -.476E-03 0.240E+00 -.368E-07 0.132E-06 0.121E-07
|
|
-.488E+00 0.124E-02 -.867E+00 0.347E+00 -.114E-02 0.944E+00 0.605E-01 -.173E-03 -.759E-01 -.129E-06 -.804E-07 0.133E-07
|
|
0.488E+00 -.146E-02 -.867E+00 -.347E+00 0.135E-02 0.944E+00 -.605E-01 0.185E-03 -.760E-01 -.198E-06 -.279E-07 0.257E-07
|
|
-.541E+00 -.192E-02 -.114E+01 0.407E+00 0.234E-02 0.903E+00 0.172E+00 0.495E-03 0.240E+00 -.206E-07 0.420E-07 0.547E-08
|
|
0.541E+00 0.174E-02 -.114E+01 -.407E+00 -.214E-02 0.903E+00 -.172E+00 -.497E-03 0.240E+00 0.220E-07 -.663E-07 -.169E-06
|
|
-.489E+00 0.149E-02 -.867E+00 0.347E+00 -.135E-02 0.944E+00 0.606E-01 -.231E-03 -.760E-01 -.217E-07 0.234E-06 -.789E-07
|
|
0.489E+00 -.126E-02 -.867E+00 -.347E+00 0.120E-02 0.944E+00 -.606E-01 0.124E-03 -.759E-01 0.160E-06 0.294E-07 0.808E-07
|
|
0.196E-01 -.113E-02 0.102E+01 -.993E-01 0.262E-03 -.963E+00 0.114E+00 0.110E-02 -.547E-01 0.587E-08 -.862E-08 0.925E-07
|
|
-.196E-01 0.202E-02 0.102E+01 0.993E-01 -.120E-02 -.963E+00 -.114E+00 -.117E-02 -.547E-01 0.460E-07 -.477E-08 -.976E-07
|
|
0.496E+00 -.455E-03 0.581E+00 -.583E+00 -.250E-03 -.884E+00 0.983E-01 0.334E-03 0.303E+00 -.520E-07 0.924E-08 0.691E-07
|
|
-.496E+00 0.750E-03 0.581E+00 0.583E+00 -.437E-04 -.885E+00 -.983E-01 -.293E-03 0.303E+00 -.418E-07 -.344E-08 -.326E-07
|
|
0.191E-01 -.219E-02 0.102E+01 -.988E-01 0.135E-02 -.963E+00 0.114E+00 0.120E-02 -.547E-01 0.314E-08 -.373E-08 0.875E-07
|
|
-.191E-01 0.213E-02 0.102E+01 0.988E-01 -.132E-02 -.963E+00 -.114E+00 -.117E-02 -.547E-01 -.718E-07 -.306E-07 -.114E-06
|
|
0.496E+00 -.795E-03 0.581E+00 -.583E+00 0.112E-03 -.885E+00 0.983E-01 0.319E-03 0.303E+00 0.228E-07 0.194E-07 0.596E-07
|
|
-.496E+00 0.664E-03 0.581E+00 0.583E+00 0.268E-04 -.885E+00 -.983E-01 -.276E-03 0.303E+00 -.100E-07 0.107E-07 -.313E-07
|
|
0.196E-01 -.208E-02 0.102E+01 -.993E-01 0.123E-02 -.963E+00 0.114E+00 0.119E-02 -.547E-01 0.179E-07 0.547E-07 0.934E-07
|
|
-.196E-01 0.205E-02 0.102E+01 0.993E-01 -.123E-02 -.963E+00 -.114E+00 -.119E-02 -.547E-01 -.509E-07 -.105E-07 -.126E-06
|
|
0.496E+00 -.711E-03 0.581E+00 -.583E+00 0.855E-05 -.885E+00 0.983E-01 0.286E-03 0.303E+00 0.236E-07 0.141E-07 0.783E-07
|
|
-.496E+00 0.533E-03 0.581E+00 0.583E+00 0.175E-03 -.885E+00 -.983E-01 -.294E-03 0.303E+00 0.433E-07 0.802E-08 -.665E-07
|
|
0.191E-01 -.225E-02 0.102E+01 -.988E-01 0.141E-02 -.963E+00 0.114E+00 0.120E-02 -.547E-01 0.485E-07 -.349E-07 0.101E-06
|
|
-.191E-01 0.196E-02 0.102E+01 0.988E-01 -.112E-02 -.963E+00 -.114E+00 -.118E-02 -.547E-01 0.629E-08 0.920E-08 -.989E-07
|
|
0.496E+00 -.669E-03 0.581E+00 -.583E+00 -.527E-04 -.885E+00 0.983E-01 0.304E-03 0.303E+00 0.174E-07 -.558E-07 0.140E-06
|
|
-.496E+00 0.588E-03 0.581E+00 0.583E+00 0.102E-03 -.885E+00 -.983E-01 -.278E-03 0.303E+00 0.164E-07 -.181E-07 -.101E-06
|
|
0.195E-01 -.118E-02 0.102E+01 -.993E-01 0.329E-03 -.963E+00 0.114E+00 0.109E-02 -.547E-01 0.286E-07 -.420E-07 0.501E-07
|
|
-.195E-01 0.196E-02 0.102E+01 0.993E-01 -.113E-02 -.963E+00 -.114E+00 -.118E-02 -.547E-01 0.253E-07 -.179E-07 -.944E-07
|
|
0.496E+00 -.454E-03 0.581E+00 -.584E+00 -.252E-03 -.884E+00 0.982E-01 0.335E-03 0.303E+00 0.637E-07 0.177E-07 0.990E-07
|
|
-.496E+00 0.748E-03 0.581E+00 0.584E+00 -.416E-04 -.885E+00 -.982E-01 -.292E-03 0.303E+00 -.116E-07 -.362E-07 -.712E-07
|
|
0.196E-01 -.219E-02 0.102E+01 -.993E-01 0.135E-02 -.963E+00 0.114E+00 0.120E-02 -.548E-01 -.187E-07 0.101E-07 0.807E-07
|
|
-.196E-01 0.213E-02 0.102E+01 0.993E-01 -.131E-02 -.963E+00 -.114E+00 -.117E-02 -.547E-01 0.410E-07 0.584E-07 -.884E-07
|
|
0.496E+00 -.845E-03 0.581E+00 -.583E+00 0.179E-03 -.885E+00 0.983E-01 0.303E-03 0.303E+00 0.281E-07 0.146E-09 0.102E-07
|
|
-.496E+00 0.613E-03 0.581E+00 0.583E+00 0.951E-04 -.885E+00 -.983E-01 -.292E-03 0.303E+00 -.104E-07 0.185E-07 0.179E-07
|
|
0.195E-01 -.213E-02 0.102E+01 -.993E-01 0.130E-02 -.963E+00 0.114E+00 0.118E-02 -.547E-01 -.857E-08 0.633E-07 0.779E-07
|
|
-.195E-01 0.200E-02 0.102E+01 0.993E-01 -.116E-02 -.963E+00 -.114E+00 -.119E-02 -.548E-01 0.567E-07 0.957E-08 -.848E-07
|
|
0.496E+00 -.711E-03 0.581E+00 -.584E+00 0.635E-05 -.885E+00 0.982E-01 0.286E-03 0.303E+00 0.167E-07 0.111E-07 0.507E-07
|
|
-.496E+00 0.530E-03 0.581E+00 0.584E+00 0.177E-03 -.885E+00 -.982E-01 -.294E-03 0.303E+00 -.101E-07 0.320E-07 -.315E-07
|
|
0.196E-01 -.225E-02 0.102E+01 -.993E-01 0.141E-02 -.963E+00 0.114E+00 0.120E-02 -.547E-01 -.260E-09 -.509E-07 0.947E-07
|
|
-.196E-01 0.195E-02 0.102E+01 0.993E-01 -.112E-02 -.963E+00 -.114E+00 -.118E-02 -.547E-01 0.214E-07 -.409E-07 -.107E-06
|
|
0.496E+00 -.718E-03 0.581E+00 -.583E+00 0.145E-04 -.885E+00 0.983E-01 0.288E-03 0.303E+00 0.926E-08 -.564E-08 0.100E-06
|
|
-.496E+00 0.537E-03 0.581E+00 0.583E+00 0.171E-03 -.885E+00 -.983E-01 -.294E-03 0.303E+00 -.402E-07 -.147E-07 -.729E-07
|
|
0.195E-01 -.118E-02 0.102E+01 -.993E-01 0.330E-03 -.963E+00 0.114E+00 0.109E-02 -.547E-01 0.145E-07 0.179E-07 0.479E-07
|
|
-.195E-01 0.196E-02 0.102E+01 0.993E-01 -.113E-02 -.963E+00 -.114E+00 -.118E-02 -.547E-01 -.248E-07 -.446E-07 -.809E-07
|
|
0.496E+00 -.453E-03 0.581E+00 -.583E+00 -.252E-03 -.884E+00 0.983E-01 0.334E-03 0.303E+00 0.423E-07 0.403E-08 0.495E-07
|
|
-.496E+00 0.749E-03 0.581E+00 0.583E+00 -.416E-04 -.885E+00 -.983E-01 -.293E-03 0.303E+00 0.232E-07 0.186E-08 -.466E-08
|
|
0.195E-01 -.219E-02 0.102E+01 -.992E-01 0.135E-02 -.963E+00 0.114E+00 0.120E-02 -.547E-01 0.600E-07 0.133E-07 0.481E-07
|
|
-.195E-01 0.213E-02 0.102E+01 0.992E-01 -.132E-02 -.963E+00 -.114E+00 -.117E-02 -.547E-01 0.499E-07 -.236E-08 -.780E-07
|
|
0.496E+00 -.844E-03 0.581E+00 -.583E+00 0.178E-03 -.885E+00 0.983E-01 0.303E-03 0.303E+00 0.273E-07 -.209E-07 0.274E-07
|
|
-.496E+00 0.614E-03 0.581E+00 0.583E+00 0.940E-04 -.885E+00 -.983E-01 -.293E-03 0.303E+00 0.219E-07 -.168E-07 0.950E-08
|
|
0.195E-01 -.213E-02 0.102E+01 -.993E-01 0.130E-02 -.963E+00 0.114E+00 0.118E-02 -.547E-01 -.207E-07 -.330E-07 0.647E-07
|
|
-.195E-01 0.200E-02 0.102E+01 0.993E-01 -.116E-02 -.963E+00 -.114E+00 -.119E-02 -.548E-01 0.504E-07 0.747E-07 -.810E-07
|
|
0.496E+00 -.710E-03 0.581E+00 -.583E+00 0.647E-05 -.885E+00 0.983E-01 0.286E-03 0.303E+00 0.182E-07 -.124E-07 0.548E-07
|
|
-.496E+00 0.531E-03 0.581E+00 0.583E+00 0.177E-03 -.885E+00 -.983E-01 -.294E-03 0.303E+00 -.176E-08 0.253E-07 -.170E-07
|
|
0.195E-01 -.225E-02 0.102E+01 -.992E-01 0.141E-02 -.963E+00 0.114E+00 0.120E-02 -.547E-01 -.432E-07 -.887E-08 0.495E-07
|
|
-.195E-01 0.196E-02 0.102E+01 0.992E-01 -.112E-02 -.963E+00 -.114E+00 -.118E-02 -.547E-01 -.265E-07 -.158E-07 -.943E-07
|
|
0.496E+00 -.717E-03 0.581E+00 -.583E+00 0.134E-04 -.885E+00 0.983E-01 0.287E-03 0.303E+00 -.370E-08 0.222E-07 0.510E-07
|
|
-.496E+00 0.538E-03 0.581E+00 0.583E+00 0.170E-03 -.885E+00 -.983E-01 -.294E-03 0.303E+00 -.287E-07 -.183E-07 -.277E-07
|
|
0.196E-01 -.124E-02 0.102E+01 -.993E-01 0.398E-03 -.963E+00 0.114E+00 0.109E-02 -.547E-01 -.418E-07 0.256E-07 0.892E-07
|
|
-.196E-01 0.191E-02 0.102E+01 0.993E-01 -.106E-02 -.963E+00 -.114E+00 -.118E-02 -.548E-01 -.521E-07 -.418E-07 -.900E-07
|
|
0.496E+00 -.452E-03 0.581E+00 -.584E+00 -.252E-03 -.884E+00 0.982E-01 0.334E-03 0.303E+00 -.246E-07 0.352E-07 0.214E-08
|
|
-.496E+00 0.750E-03 0.581E+00 0.584E+00 -.415E-04 -.885E+00 -.982E-01 -.293E-03 0.303E+00 0.209E-07 0.491E-07 0.598E-07
|
|
0.196E-01 -.219E-02 0.102E+01 -.993E-01 0.134E-02 -.963E+00 0.114E+00 0.120E-02 -.547E-01 -.283E-07 -.124E-07 0.516E-07
|
|
-.196E-01 0.213E-02 0.102E+01 0.993E-01 -.132E-02 -.963E+00 -.114E+00 -.117E-02 -.548E-01 -.175E-07 -.619E-07 -.918E-07
|
|
0.496E+00 -.894E-03 0.582E+00 -.583E+00 0.246E-03 -.885E+00 0.983E-01 0.287E-03 0.303E+00 -.556E-07 -.276E-07 0.537E-07
|
|
-.496E+00 0.565E-03 0.581E+00 0.583E+00 0.161E-03 -.884E+00 -.983E-01 -.309E-03 0.303E+00 -.145E-07 -.428E-07 -.232E-07
|
|
0.196E-01 -.219E-02 0.102E+01 -.993E-01 0.137E-02 -.963E+00 0.114E+00 0.118E-02 -.547E-01 0.122E-07 -.839E-08 0.632E-07
|
|
-.196E-01 0.194E-02 0.102E+01 0.993E-01 -.109E-02 -.963E+00 -.114E+00 -.120E-02 -.548E-01 -.742E-07 0.665E-07 -.117E-06
|
|
0.496E+00 -.709E-03 0.581E+00 -.584E+00 0.645E-05 -.885E+00 0.982E-01 0.286E-03 0.303E+00 -.313E-07 -.133E-07 0.852E-07
|
|
-.496E+00 0.532E-03 0.581E+00 0.584E+00 0.177E-03 -.885E+00 -.982E-01 -.294E-03 0.303E+00 -.384E-07 -.125E-07 -.531E-07
|
|
0.196E-01 -.224E-02 0.102E+01 -.993E-01 0.140E-02 -.963E+00 0.114E+00 0.121E-02 -.547E-01 0.913E-08 0.122E-07 0.514E-07
|
|
-.196E-01 0.196E-02 0.102E+01 0.993E-01 -.113E-02 -.963E+00 -.114E+00 -.118E-02 -.548E-01 -.256E-07 0.451E-07 -.743E-07
|
|
0.496E+00 -.768E-03 0.581E+00 -.583E+00 0.816E-04 -.885E+00 0.983E-01 0.272E-03 0.303E+00 0.346E-09 0.720E-08 0.454E-07
|
|
-.496E+00 0.489E-03 0.581E+00 0.583E+00 0.237E-03 -.885E+00 -.983E-01 -.310E-03 0.303E+00 0.413E-07 0.252E-07 -.227E-07
|
|
-----------------------------------------------------------------------------------------------
|
|
0.159E-04 -.249E-04 -.132E+02 0.526E-12 -.185E-12 0.284E-13 -.151E-04 0.259E-04 0.132E+02 0.511E-07 0.189E-09 0.336E-06
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.53469 0.89144 2.52649 0.037937 0.000764 0.000562
|
|
1.55336 4.45721 7.58139 -0.037939 -0.000912 0.000571
|
|
0.02000 10.69730 10.10826 -0.081223 -0.000040 0.001369
|
|
12.33220 0.00000 5.05336 0.081223 0.000087 0.001306
|
|
12.34286 3.56576 2.52649 0.037877 0.000917 0.000580
|
|
0.00934 1.78289 7.58139 -0.037877 -0.000895 0.000575
|
|
1.56402 2.67433 10.10826 -0.081151 -0.000068 0.001342
|
|
1.52403 2.67433 5.05336 0.081151 0.000144 0.001348
|
|
1.53469 6.24009 2.52649 0.037938 0.000893 0.000572
|
|
1.55336 9.80586 7.58139 -0.037939 -0.000911 0.000569
|
|
0.02000 5.34865 10.10826 -0.081223 -0.000077 0.001355
|
|
12.33220 5.34865 5.05336 0.081223 0.000075 0.001325
|
|
12.34286 8.91441 2.52649 0.037877 0.000916 0.000572
|
|
0.00934 7.13154 7.58139 -0.037877 -0.000900 0.000572
|
|
1.56402 8.02298 10.10826 -0.081151 -0.000067 0.001356
|
|
1.52403 8.02298 5.05336 0.081151 0.000094 0.001330
|
|
4.62274 0.89144 2.52649 0.037957 0.000773 0.000562
|
|
4.64141 4.45721 7.58139 -0.037958 -0.000902 0.000571
|
|
3.10805 10.69730 10.10826 -0.081183 -0.000038 0.001366
|
|
3.06805 0.00000 5.05336 0.081183 0.000089 0.001310
|
|
3.07871 3.56576 2.52649 0.037963 0.000917 0.000581
|
|
3.09739 1.78289 7.58139 -0.037963 -0.000895 0.000575
|
|
4.65207 2.67433 10.10826 -0.081186 -0.000083 0.001342
|
|
4.61208 2.67433 5.05336 0.081186 0.000128 0.001348
|
|
4.62274 6.24009 2.52649 0.037958 0.000903 0.000573
|
|
4.64141 9.80586 7.58139 -0.037958 -0.000902 0.000568
|
|
3.10805 5.34865 10.10826 -0.081183 -0.000075 0.001351
|
|
3.06805 5.34865 5.05336 0.081183 0.000078 0.001328
|
|
3.07871 8.91441 2.52649 0.037963 0.000916 0.000573
|
|
3.09739 7.13154 7.58139 -0.037963 -0.000901 0.000571
|
|
4.65207 8.02298 10.10826 -0.081187 -0.000083 0.001355
|
|
4.61208 8.02298 5.05336 0.081186 0.000079 0.001330
|
|
7.71079 0.89144 2.52649 0.037957 0.000772 0.000560
|
|
7.72946 4.45721 7.58139 -0.037958 -0.000904 0.000573
|
|
6.19610 10.69730 10.10826 -0.081186 -0.000040 0.001369
|
|
6.15610 0.00000 5.05336 0.081186 0.000087 0.001306
|
|
6.16676 3.56576 2.52649 0.037957 0.000917 0.000580
|
|
6.18544 1.78289 7.58139 -0.037957 -0.000895 0.000575
|
|
7.74012 2.67433 10.10826 -0.081186 -0.000080 0.001345
|
|
7.70013 2.67433 5.05336 0.081186 0.000132 0.001344
|
|
7.71079 6.24009 2.52649 0.037958 0.000901 0.000571
|
|
7.72946 9.80586 7.58139 -0.037958 -0.000904 0.000570
|
|
6.19610 5.34865 10.10826 -0.081186 -0.000077 0.001355
|
|
6.15610 5.34865 5.05336 0.081186 0.000075 0.001325
|
|
6.16676 8.91441 2.52649 0.037957 0.000916 0.000573
|
|
6.18544 7.13154 7.58139 -0.037957 -0.000901 0.000572
|
|
7.74012 8.02298 10.10826 -0.081187 -0.000080 0.001359
|
|
7.70013 8.02298 5.05336 0.081186 0.000082 0.001326
|
|
10.79884 0.89144 2.52649 0.037938 0.000781 0.000561
|
|
10.81751 4.45721 7.58139 -0.037938 -0.000894 0.000572
|
|
9.28415 10.69730 10.10826 -0.081183 -0.000042 0.001373
|
|
9.24415 0.00000 5.05336 0.081183 0.000085 0.001303
|
|
9.25481 3.56576 2.52649 0.037963 0.000917 0.000579
|
|
9.27349 1.78289 7.58139 -0.037963 -0.000895 0.000576
|
|
10.82817 2.67433 10.10826 -0.081151 -0.000096 0.001345
|
|
10.78818 2.67433 5.05336 0.081151 0.000116 0.001345
|
|
10.79884 6.24009 2.52649 0.037939 0.000911 0.000571
|
|
10.81751 9.80586 7.58139 -0.037938 -0.000894 0.000570
|
|
9.28415 5.34865 10.10826 -0.081183 -0.000079 0.001358
|
|
9.24415 5.34865 5.05336 0.081183 0.000073 0.001321
|
|
9.25481 8.91441 2.52649 0.037963 0.000917 0.000572
|
|
9.27349 7.13154 7.58139 -0.037963 -0.000900 0.000572
|
|
10.82817 8.02298 10.10826 -0.081151 -0.000095 0.001359
|
|
10.78818 8.02298 5.05336 0.081151 0.000066 0.001327
|
|
1.52420 0.89144 4.42750 0.034326 0.000232 -0.001189
|
|
1.56385 4.45721 9.48240 -0.034327 -0.000353 -0.001193
|
|
12.34617 10.69730 1.89353 0.010464 -0.000371 -0.000706
|
|
0.00603 0.00000 6.94843 -0.010463 0.000414 -0.000718
|
|
12.33237 3.56576 4.42750 0.034454 0.000355 -0.001186
|
|
0.01983 1.78289 9.48240 -0.034454 -0.000356 -0.001193
|
|
1.53800 2.67433 1.89353 0.010413 -0.000364 -0.000745
|
|
1.55005 2.67433 6.94843 -0.010413 0.000414 -0.000715
|
|
1.52420 6.24009 4.42750 0.034327 0.000339 -0.001188
|
|
1.56385 9.80586 9.48240 -0.034327 -0.000366 -0.001204
|
|
12.34617 5.34865 1.89353 0.010463 -0.000417 -0.000728
|
|
0.00603 5.34865 6.94843 -0.010463 0.000414 -0.000716
|
|
12.33237 8.91441 4.42750 0.034454 0.000367 -0.001182
|
|
0.01983 7.13154 9.48240 -0.034455 -0.000345 -0.001199
|
|
1.53800 8.02298 1.89353 0.010413 -0.000417 -0.000727
|
|
1.55005 8.02298 6.94843 -0.010413 0.000412 -0.000716
|
|
4.61225 0.89144 4.42750 0.034341 0.000241 -0.001186
|
|
4.65190 4.45721 9.48240 -0.034341 -0.000344 -0.001195
|
|
3.08202 10.69730 1.89353 0.010391 -0.000372 -0.000708
|
|
3.09408 0.00000 6.94843 -0.010390 0.000414 -0.000717
|
|
3.06822 3.56576 4.42750 0.034334 0.000356 -0.001191
|
|
3.10788 1.78289 9.48240 -0.034334 -0.000354 -0.001188
|
|
4.62605 2.67433 1.89353 0.010394 -0.000363 -0.000745
|
|
4.63810 2.67433 6.94843 -0.010393 0.000416 -0.000715
|
|
4.61225 6.24009 4.42750 0.034341 0.000348 -0.001185
|
|
4.65190 9.80586 9.48240 -0.034341 -0.000357 -0.001206
|
|
3.08202 5.34865 1.89353 0.010390 -0.000418 -0.000729
|
|
3.09408 5.34865 6.94843 -0.010390 0.000413 -0.000714
|
|
3.06822 8.91441 4.42750 0.034334 0.000369 -0.001187
|
|
3.10788 7.13154 9.48240 -0.034334 -0.000343 -0.001194
|
|
4.62605 8.02298 1.89353 0.010394 -0.000416 -0.000727
|
|
4.63810 8.02298 6.94843 -0.010393 0.000414 -0.000716
|
|
7.70030 0.89144 4.42750 0.034341 0.000241 -0.001185
|
|
7.73995 4.45721 9.48240 -0.034341 -0.000344 -0.001197
|
|
6.17007 10.69730 1.89353 0.010394 -0.000371 -0.000706
|
|
6.18213 0.00000 6.94843 -0.010393 0.000414 -0.000718
|
|
6.15627 3.56576 4.42750 0.034339 0.000355 -0.001186
|
|
6.19593 1.78289 9.48240 -0.034339 -0.000356 -0.001193
|
|
7.71410 2.67433 1.89353 0.010394 -0.000363 -0.000746
|
|
7.72615 2.67433 6.94843 -0.010393 0.000416 -0.000714
|
|
7.70030 6.24009 4.42750 0.034341 0.000348 -0.001184
|
|
7.73995 9.80586 9.48240 -0.034341 -0.000357 -0.001208
|
|
6.17007 5.34865 1.89353 0.010393 -0.000417 -0.000728
|
|
6.18213 5.34865 6.94843 -0.010393 0.000414 -0.000716
|
|
6.15627 8.91441 4.42750 0.034339 0.000367 -0.001181
|
|
6.19593 7.13154 9.48240 -0.034339 -0.000345 -0.001199
|
|
7.71410 8.02298 1.89353 0.010394 -0.000416 -0.000728
|
|
7.72615 8.02298 6.94843 -0.010393 0.000414 -0.000716
|
|
10.78835 0.89144 4.42750 0.034326 0.000250 -0.001182
|
|
10.82800 4.45721 9.48240 -0.034327 -0.000335 -0.001199
|
|
9.25812 10.69730 1.89353 0.010391 -0.000370 -0.000705
|
|
9.27018 0.00000 6.94843 -0.010390 0.000415 -0.000720
|
|
9.24432 3.56576 4.42750 0.034334 0.000353 -0.001181
|
|
9.28398 1.78289 9.48240 -0.034334 -0.000358 -0.001198
|
|
10.80215 2.67433 1.89353 0.010413 -0.000361 -0.000746
|
|
10.81420 2.67433 6.94843 -0.010412 0.000417 -0.000714
|
|
10.78835 6.24009 4.42750 0.034327 0.000357 -0.001181
|
|
10.82800 9.80586 9.48240 -0.034327 -0.000348 -0.001210
|
|
9.25812 5.34865 1.89353 0.010390 -0.000417 -0.000726
|
|
9.27018 5.34865 6.94843 -0.010390 0.000415 -0.000717
|
|
9.24432 8.91441 4.42750 0.034334 0.000366 -0.001176
|
|
9.28398 7.13154 9.48240 -0.034334 -0.000346 -0.001204
|
|
10.80215 8.02298 1.89353 0.010413 -0.000414 -0.000728
|
|
10.81420 8.02298 6.94843 -0.010412 0.000416 -0.000715
|
|
-----------------------------------------------------------------------------------
|
|
total drift: 0.000001 0.000001 0.004799
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.21494868 eV
|
|
|
|
energy without entropy= -964.21494868 energy(sigma->0) = -964.21494868
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0872: real time 0.0873
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.2037: real time 29.2622
|
|
LRDIAG: cpu time 1.6583: real time 1.6632
|
|
LRDIIS: cpu time 77.7261: real time 77.8779
|
|
--------------------------------------------
|
|
LOOP: cpu time 108.5884: real time 108.8036
|
|
|
|
free energy TOTEN = -2650.72278107 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.0287: real time 29.1100
|
|
LRDIAG: cpu time 1.6568: real time 1.6584
|
|
LRDIIS: cpu time 46.4718: real time 46.5499
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.1574: real time 77.3184
|
|
|
|
free energy TOTEN = -1861.11840602 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 28.9448: real time 29.0093
|
|
LRDIAG: cpu time 1.6221: real time 1.6230
|
|
LRDIIS: cpu time 48.2118: real time 48.2681
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.7786: real time 78.9003
|
|
|
|
free energy TOTEN = -1864.51894680 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6209: real time 1.6218
|
|
LRDIIS: cpu time 50.1518: real time 50.2529
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.7727: real time 51.8747
|
|
|
|
free energy TOTEN = -1864.70146072 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6196: real time 1.6207
|
|
LRDIIS: cpu time 51.3844: real time 51.6440
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.0040: real time 53.2646
|
|
|
|
free energy TOTEN = -1864.71568586 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6566: real time 1.6640
|
|
LRDIIS: cpu time 57.3261: real time 57.4596
|
|
--------------------------------------------
|
|
LOOP: cpu time 58.9827: real time 59.1236
|
|
|
|
free energy TOTEN = -1864.71504404 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6227: real time 1.6247
|
|
LRDIIS: cpu time 60.9014: real time 61.1004
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.5241: real time 62.7251
|
|
|
|
free energy TOTEN = -1864.71648389 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6214: real time 1.6224
|
|
LRDIIS: cpu time 64.0828: real time 64.2466
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.7042: real time 65.8689
|
|
|
|
free energy TOTEN = -1864.71856275 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6213: real time 1.6246
|
|
LRDIIS: cpu time 65.0082: real time 65.2329
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.6296: real time 66.8575
|
|
|
|
free energy TOTEN = -1864.71860864 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6199: real time 1.6228
|
|
LRDIIS: cpu time 65.5780: real time 65.8654
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.1979: real time 67.4883
|
|
|
|
free energy TOTEN = -1864.71811950 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.1474: real time 29.2371
|
|
LRDIAG: cpu time 1.6491: real time 1.6537
|
|
LRDIIS: cpu time 77.0059: real time 77.2596
|
|
--------------------------------------------
|
|
LOOP: cpu time 107.8026: real time 108.1506
|
|
|
|
free energy TOTEN = -2633.13086058 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.3156: real time 29.5081
|
|
LRDIAG: cpu time 1.6580: real time 1.6621
|
|
LRDIIS: cpu time 46.2025: real time 46.3781
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.1761: real time 77.5483
|
|
|
|
free energy TOTEN = -1861.57814154 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.1434: real time 29.2494
|
|
LRDIAG: cpu time 1.6215: real time 1.6230
|
|
LRDIIS: cpu time 48.3890: real time 48.5561
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.1538: real time 79.4285
|
|
|
|
free energy TOTEN = -1864.98516841 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6236: real time 1.6329
|
|
LRDIIS: cpu time 50.4307: real time 50.4927
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.0543: real time 52.1256
|
|
|
|
free energy TOTEN = -1865.11655831 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6244: real time 1.6251
|
|
LRDIIS: cpu time 52.5118: real time 52.7108
|
|
--------------------------------------------
|
|
LOOP: cpu time 54.1362: real time 54.3360
|
|
|
|
free energy TOTEN = -1865.11852754 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6672: real time 1.6683
|
|
LRDIIS: cpu time 57.5641: real time 57.6566
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.2314: real time 59.3250
|
|
|
|
free energy TOTEN = -1865.11833415 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6215: real time 1.6234
|
|
LRDIIS: cpu time 61.9133: real time 62.0928
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.5348: real time 63.7207
|
|
|
|
free energy TOTEN = -1865.11822492 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6212: real time 1.6286
|
|
LRDIIS: cpu time 64.7463: real time 64.9087
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.3675: real time 66.5325
|
|
|
|
free energy TOTEN = -1865.11818994 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6212: real time 1.6225
|
|
LRDIIS: cpu time 65.5286: real time 65.6616
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.1498: real time 67.2840
|
|
|
|
free energy TOTEN = -1865.11819372 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6244: real time 1.6255
|
|
LRDIIS: cpu time 66.5180: real time 66.6829
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.1424: real time 68.3084
|
|
|
|
free energy TOTEN = -1865.11815824 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.0989: real time 29.2398
|
|
LRDIAG: cpu time 1.6894: real time 1.6904
|
|
LRDIIS: cpu time 77.9871: real time 78.1685
|
|
--------------------------------------------
|
|
LOOP: cpu time 108.7756: real time 109.0989
|
|
|
|
free energy TOTEN = -2786.89156244 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.3209: real time 29.3677
|
|
LRDIAG: cpu time 1.6582: real time 1.6590
|
|
LRDIIS: cpu time 46.2088: real time 46.3255
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.1880: real time 77.3522
|
|
|
|
free energy TOTEN = -1860.04205822 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.2850: real time 29.3592
|
|
LRDIAG: cpu time 1.6221: real time 1.6226
|
|
LRDIIS: cpu time 48.0317: real time 48.1005
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.9388: real time 79.0823
|
|
|
|
free energy TOTEN = -1862.85109411 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6646: real time 1.6658
|
|
LRDIIS: cpu time 50.7514: real time 50.8752
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.4161: real time 52.5410
|
|
|
|
free energy TOTEN = -1862.88594532 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6234: real time 1.6242
|
|
LRDIIS: cpu time 52.7073: real time 52.7817
|
|
--------------------------------------------
|
|
LOOP: cpu time 54.3307: real time 54.4060
|
|
|
|
free energy TOTEN = -1862.92264538 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6375: real time 1.6434
|
|
LRDIIS: cpu time 55.9729: real time 56.1952
|
|
--------------------------------------------
|
|
LOOP: cpu time 57.6104: real time 57.8385
|
|
|
|
free energy TOTEN = -1862.92800790 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6560: real time 1.6570
|
|
LRDIIS: cpu time 61.0686: real time 61.2229
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.7246: real time 62.8799
|
|
|
|
free energy TOTEN = -1862.92410004 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6205: real time 1.6217
|
|
LRDIIS: cpu time 64.2286: real time 64.4706
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.8491: real time 66.0922
|
|
|
|
free energy TOTEN = -1862.92070370 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6677: real time 1.6689
|
|
LRDIIS: cpu time 65.3602: real time 65.4925
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.0278: real time 67.1613
|
|
|
|
free energy TOTEN = -1862.92524336 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6560: real time 1.6582
|
|
LRDIIS: cpu time 66.7992: real time 66.9634
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.4553: real time 68.6217
|
|
|
|
free energy TOTEN = -1862.92368717 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 0.1773: real time 0.1790
|
|
HAMIL1: cpu time 16.1994: real time 16.2639
|
|
LRDIAG: cpu time 1.6753: real time 1.6763
|
|
LRDIIS: cpu time 56.2345: real time 56.4314
|
|
LRDIAG: cpu time 1.6596: real time 1.6609
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.9470: real time 76.2137
|
|
|
|
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 = -22.48055735
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48055735 eV
|
|
|
|
energy without entropy = -22.48055735
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1760
|
|
HAMIL1: cpu time 16.2830: real time 16.2961
|
|
LRDIAG: cpu time 1.6276: real time 1.6302
|
|
LRDIIS: cpu time 46.4015: real time 46.5245
|
|
LRDIAG: cpu time 1.7029: real time 1.7046
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.1906: real time 66.3319
|
|
|
|
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 = -23.07367668
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07367668 eV
|
|
|
|
energy without entropy = -23.07367668
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1756
|
|
HAMIL1: cpu time 16.2778: real time 16.3170
|
|
LRDIAG: cpu time 1.6314: real time 1.7160
|
|
LRDIIS: cpu time 47.7513: real time 47.8091
|
|
LRDIAG: cpu time 1.6220: real time 1.6230
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.4583: real time 67.6412
|
|
|
|
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 = -23.08176005
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08176005 eV
|
|
|
|
energy without entropy = -23.08176005
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
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|
|
|
POT+DIJ: cpu time 0.1748: real time 0.1753
|
|
HAMIL1: cpu time 16.2301: real time 16.2997
|
|
LRDIAG: cpu time 1.6249: real time 1.6256
|
|
LRDIIS: cpu time 48.5473: real time 48.6301
|
|
LRDIAG: cpu time 1.6224: real time 1.6235
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.2001: real time 68.3548
|
|
|
|
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 = -23.08207006
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08207006 eV
|
|
|
|
energy without entropy = -23.08207006
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1747: real time 0.1750
|
|
HAMIL1: cpu time 16.3038: real time 16.3277
|
|
LRDIAG: cpu time 1.6698: real time 1.6713
|
|
LRDIIS: cpu time 49.4666: real time 49.5699
|
|
LRDIAG: cpu time 1.6573: real time 1.6588
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.2728: real time 69.4033
|
|
|
|
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 = -23.08208717
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08208717 eV
|
|
|
|
energy without entropy = -23.08208717
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1754
|
|
HAMIL1: cpu time 16.3105: real time 16.3301
|
|
LRDIAG: cpu time 1.6249: real time 1.6255
|
|
LRDIIS: cpu time 50.9215: real time 51.1495
|
|
LRDIAG: cpu time 1.6215: real time 1.6226
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.6540: real time 70.9037
|
|
|
|
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 = -23.08208840
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08208840 eV
|
|
|
|
energy without entropy = -23.08208840
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1766: real time 0.1769
|
|
HAMIL1: cpu time 16.3137: real time 16.3367
|
|
LRDIAG: cpu time 1.6243: real time 1.6256
|
|
LRDIIS: cpu time 53.6366: real time 53.6970
|
|
LRDIAG: cpu time 1.6824: real time 1.7186
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.4343: real time 73.5554
|
|
|
|
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 = -23.08208851
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08208851 eV
|
|
|
|
energy without entropy = -23.08208851
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1745: real time 0.1752
|
|
HAMIL1: cpu time 16.3419: real time 16.3560
|
|
LRDIAG: cpu time 1.6260: real time 1.6270
|
|
LRDIIS: cpu time 55.0355: real time 55.2605
|
|
LRDIAG: cpu time 1.6262: real time 1.6277
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.8047: real time 75.0469
|
|
|
|
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 = -23.08208849
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08208849 eV
|
|
|
|
energy without entropy = -23.08208849
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1744: real time 0.1749
|
|
HAMIL1: cpu time 16.3026: real time 16.3358
|
|
LRDIAG: cpu time 1.6706: real time 1.6716
|
|
LRDIIS: cpu time 56.0106: real time 56.2226
|
|
LRDIAG: cpu time 1.6226: real time 1.6237
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.7813: real time 76.0291
|
|
|
|
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 = -23.08208844
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.08208844 eV
|
|
|
|
energy without entropy = -23.08208844
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.164 -0.042 -0.000
|
|
dielectric tensor component 1 : 7.253 -0.006 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1837: real time 0.1842
|
|
HAMIL1: cpu time 16.3683: real time 16.3815
|
|
LRDIAG: cpu time 1.6768: real time 1.6785
|
|
LRDIIS: cpu time 56.2611: real time 56.3871
|
|
LRDIAG: cpu time 1.6608: real time 1.6616
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.1513: real time 76.2935
|
|
|
|
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 = -22.47132365
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47132365 eV
|
|
|
|
energy without entropy = -22.47132365
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1750: real time 0.1754
|
|
HAMIL1: cpu time 16.3982: real time 16.4395
|
|
LRDIAG: cpu time 1.6854: real time 1.6866
|
|
LRDIIS: cpu time 47.1721: real time 47.3098
|
|
LRDIAG: cpu time 1.6582: real time 1.6596
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.0895: real time 67.2715
|
|
|
|
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 = -23.05667407
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05667407 eV
|
|
|
|
energy without entropy = -23.05667407
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1746: real time 0.1749
|
|
HAMIL1: cpu time 16.3141: real time 16.3443
|
|
LRDIAG: cpu time 1.6673: real time 1.6684
|
|
LRDIIS: cpu time 47.7698: real time 47.8365
|
|
LRDIAG: cpu time 1.6262: real time 1.6269
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.5525: real time 67.6514
|
|
|
|
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 = -23.06460984
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06460984 eV
|
|
|
|
energy without entropy = -23.06460984
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1743: real time 0.1750
|
|
HAMIL1: cpu time 16.4666: real time 16.4813
|
|
LRDIAG: cpu time 1.6328: real time 1.6339
|
|
LRDIIS: cpu time 48.5496: real time 48.7428
|
|
LRDIAG: cpu time 1.6549: real time 1.6562
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.4787: real time 68.6899
|
|
|
|
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 = -23.06491243
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06491243 eV
|
|
|
|
energy without entropy = -23.06491243
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1749: real time 0.1753
|
|
HAMIL1: cpu time 16.3838: real time 16.4003
|
|
LRDIAG: cpu time 1.6323: real time 1.6656
|
|
LRDIIS: cpu time 48.7558: real time 48.8666
|
|
LRDIAG: cpu time 1.6234: real time 1.6250
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.5707: real time 68.7338
|
|
|
|
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 = -23.06492910
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06492910 eV
|
|
|
|
energy without entropy = -23.06492910
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1753
|
|
HAMIL1: cpu time 16.3053: real time 16.4127
|
|
LRDIAG: cpu time 1.6231: real time 1.6241
|
|
LRDIIS: cpu time 51.1864: real time 51.2806
|
|
LRDIAG: cpu time 1.6563: real time 1.6572
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.9468: real time 71.1504
|
|
|
|
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 = -23.06493038
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06493038 eV
|
|
|
|
energy without entropy = -23.06493038
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1752: real time 0.1756
|
|
HAMIL1: cpu time 16.4510: real time 16.4662
|
|
LRDIAG: cpu time 1.6262: real time 1.6278
|
|
LRDIIS: cpu time 53.4524: real time 53.6438
|
|
LRDIAG: cpu time 1.6214: real time 1.6234
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.3267: real time 73.5373
|
|
|
|
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 = -23.06493052
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06493052 eV
|
|
|
|
energy without entropy = -23.06493052
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1749: real time 0.1752
|
|
HAMIL1: cpu time 16.3986: real time 16.4495
|
|
LRDIAG: cpu time 1.6679: real time 1.6690
|
|
LRDIIS: cpu time 55.4093: real time 55.4768
|
|
LRDIAG: cpu time 1.6659: real time 1.6941
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.3171: real time 75.4652
|
|
|
|
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 = -23.06493049
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06493049 eV
|
|
|
|
energy without entropy = -23.06493049
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1750: real time 0.1755
|
|
HAMIL1: cpu time 16.3814: real time 16.4075
|
|
LRDIAG: cpu time 1.6240: real time 1.6248
|
|
LRDIIS: cpu time 56.5143: real time 56.6091
|
|
LRDIAG: cpu time 1.6670: real time 1.6681
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.3621: real time 76.4857
|
|
|
|
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 = -23.06493046
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06493046 eV
|
|
|
|
energy without entropy = -23.06493046
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.042 46.130 0.000
|
|
dielectric tensor component 2 : -0.006 7.249 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1838: real time 0.1843
|
|
HAMIL1: cpu time 16.3896: real time 16.4386
|
|
LRDIAG: cpu time 1.6314: real time 1.6331
|
|
LRDIIS: cpu time 56.7586: real time 56.8858
|
|
LRDIAG: cpu time 1.6943: real time 1.6955
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.6583: real time 76.8379
|
|
|
|
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 = -23.42192963
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42192963 eV
|
|
|
|
energy without entropy = -23.42192963
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1756
|
|
HAMIL1: cpu time 16.3852: real time 16.4003
|
|
LRDIAG: cpu time 1.6304: real time 1.6330
|
|
LRDIIS: cpu time 46.9662: real time 47.0504
|
|
LRDIAG: cpu time 1.7029: real time 1.7038
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.8604: real time 66.9637
|
|
|
|
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 = -24.13994297
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13994297 eV
|
|
|
|
energy without entropy = -24.13994297
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1760: real time 0.1764
|
|
HAMIL1: cpu time 16.3510: real time 16.3650
|
|
LRDIAG: cpu time 1.6515: real time 1.6593
|
|
LRDIIS: cpu time 47.6796: real time 47.7366
|
|
LRDIAG: cpu time 1.6625: real time 1.6634
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.5211: real time 67.6012
|
|
|
|
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 = -24.14933020
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14933020 eV
|
|
|
|
energy without entropy = -24.14933020
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1760
|
|
HAMIL1: cpu time 16.2827: real time 16.3272
|
|
LRDIAG: cpu time 1.6251: real time 1.6278
|
|
LRDIIS: cpu time 48.5563: real time 48.6089
|
|
LRDIAG: cpu time 1.6225: real time 1.6235
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.2628: real time 68.3640
|
|
|
|
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 = -24.14966166
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14966166 eV
|
|
|
|
energy without entropy = -24.14966166
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1760
|
|
HAMIL1: cpu time 16.2794: real time 16.3278
|
|
LRDIAG: cpu time 1.6683: real time 1.6698
|
|
LRDIIS: cpu time 48.9283: real time 49.1030
|
|
LRDIAG: cpu time 1.6230: real time 1.6244
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.6751: real time 68.9015
|
|
|
|
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 = -24.14967936
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14967936 eV
|
|
|
|
energy without entropy = -24.14967936
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1763: real time 0.1766
|
|
HAMIL1: cpu time 16.4191: real time 16.4355
|
|
LRDIAG: cpu time 1.6259: real time 1.6435
|
|
LRDIIS: cpu time 50.7085: real time 50.7726
|
|
LRDIAG: cpu time 1.6226: real time 1.6235
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.5529: real time 70.6522
|
|
|
|
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 = -24.14968046
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14968046 eV
|
|
|
|
energy without entropy = -24.14968046
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1760
|
|
HAMIL1: cpu time 16.2946: real time 16.3568
|
|
LRDIAG: cpu time 1.6802: real time 1.6817
|
|
LRDIIS: cpu time 53.6896: real time 53.7468
|
|
LRDIAG: cpu time 1.6440: real time 1.6559
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.4846: real time 73.6178
|
|
|
|
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 = -24.14968057
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14968057 eV
|
|
|
|
energy without entropy = -24.14968057
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1758: real time 0.1762
|
|
HAMIL1: cpu time 16.3676: real time 16.3921
|
|
LRDIAG: cpu time 1.6269: real time 1.6276
|
|
LRDIIS: cpu time 54.6121: real time 54.6851
|
|
LRDIAG: cpu time 1.6218: real time 1.6233
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.4048: real time 74.5048
|
|
|
|
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 = -24.14968053
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14968053 eV
|
|
|
|
energy without entropy = -24.14968053
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1754
|
|
HAMIL1: cpu time 16.2933: real time 16.3908
|
|
LRDIAG: cpu time 1.6259: real time 1.6266
|
|
LRDIIS: cpu time 55.8778: real time 55.9604
|
|
LRDIAG: cpu time 1.6962: real time 1.7066
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.6690: real time 75.8607
|
|
|
|
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 = -24.14968058
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14968058 eV
|
|
|
|
energy without entropy = -24.14968058
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.299
|
|
dielectric tensor component 3 : -0.000 -0.000 7.543
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.253317 -0.005705 -0.000001
|
|
-0.005705 7.248663 -0.000009
|
|
-0.000004 0.000007 7.542534
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1841: real time 0.1845
|
|
HAMIL1: cpu time 16.4815: real time 16.4952
|
|
LRDIAG: cpu time 1.6321: real time 1.6329
|
|
LRDIIS: cpu time 56.0294: real time 56.2260
|
|
LRDIAG: cpu time 1.6953: real time 1.6961
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.0230: real time 76.2353
|
|
|
|
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 = -22.48055735
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.48055735 eV
|
|
|
|
energy without entropy = -22.48055735
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1752: real time 0.1756
|
|
HAMIL1: cpu time 16.4663: real time 16.5072
|
|
LRDIAG: cpu time 1.6264: real time 1.6274
|
|
LRDIIS: cpu time 46.3336: real time 46.3959
|
|
LRDIAG: cpu time 1.6579: real time 1.6596
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.5272: real time 69.6441
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69605E+00 rms(broyden)= 0.69594E+00
|
|
rms(prec ) = 0.82052E+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 = -23.07367668
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07367668 eV
|
|
|
|
energy without entropy = -23.07367668
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1749: real time 0.1751
|
|
HAMIL1: cpu time 16.4741: real time 16.4979
|
|
LRDIAG: cpu time 1.6950: real time 1.6960
|
|
LRDIIS: cpu time 47.4003: real time 47.4679
|
|
LRDIAG: cpu time 1.6223: real time 1.6239
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.5743: real time 70.6731
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41109E+00 rms(broyden)= 0.41108E+00
|
|
rms(prec ) = 0.47827E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3584
|
|
2.3584
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43851736
|
|
-V(xc)+E(xc) XCENC = 0.25246159
|
|
PAW double counting = 1.95203489 -1.94987293
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23873925
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.42263305 eV
|
|
|
|
energy without entropy = -22.42263305
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1749: real time 0.1754
|
|
HAMIL1: cpu time 16.4535: real time 16.4696
|
|
LRDIAG: cpu time 1.6320: real time 1.6329
|
|
LRDIIS: cpu time 48.0086: real time 48.0966
|
|
LRDIAG: cpu time 1.6221: real time 1.6231
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.1057: real time 71.2160
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64154E-01 rms(broyden)= 0.64152E-01
|
|
rms(prec ) = 0.72885E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2113
|
|
2.0457 2.3768
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32884892
|
|
-V(xc)+E(xc) XCENC = 1.41679782
|
|
PAW double counting = 10.45280166 -10.43944900
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.43259395
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.33129238 eV
|
|
|
|
energy without entropy = -22.33129238
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1757: real time 0.1758
|
|
HAMIL1: cpu time 16.6010: real time 16.6289
|
|
LRDIAG: cpu time 1.6331: real time 1.6353
|
|
LRDIIS: cpu time 48.2121: real time 48.2710
|
|
LRDIAG: cpu time 1.6299: real time 1.6382
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.4744: real time 71.5880
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.79323E-02 rms(broyden)= 0.79313E-02
|
|
rms(prec ) = 0.86509E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0284
|
|
1.5274 2.4647 2.0929
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40577338
|
|
-V(xc)+E(xc) XCENC = 1.54801319
|
|
PAW double counting = 10.37274629 -10.35722921
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52446458
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36670769 eV
|
|
|
|
energy without entropy = -22.36670769
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1755: real time 0.1756
|
|
HAMIL1: cpu time 16.4859: real time 16.5005
|
|
LRDIAG: cpu time 1.6322: real time 1.6340
|
|
LRDIIS: cpu time 49.6303: real time 49.7625
|
|
LRDIAG: cpu time 1.6212: real time 1.6220
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.7799: real time 72.9324
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37147E-02 rms(broyden)= 0.37145E-02
|
|
rms(prec ) = 0.39898E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0899
|
|
1.0496 1.8563 2.9436 2.5101
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41860135
|
|
-V(xc)+E(xc) XCENC = 1.56197427
|
|
PAW double counting = 10.15603965 -10.14058375
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53071292
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37188409 eV
|
|
|
|
energy without entropy = -22.37188409
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1745: real time 0.1750
|
|
HAMIL1: cpu time 16.4038: real time 16.4339
|
|
LRDIAG: cpu time 1.6311: real time 1.6324
|
|
LRDIIS: cpu time 48.9426: real time 48.9886
|
|
LRDIAG: cpu time 1.6211: real time 1.6220
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.0030: real time 72.0946
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64419E-03 rms(broyden)= 0.64406E-03
|
|
rms(prec ) = 0.76712E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8752
|
|
2.8180 2.4265 1.9702 0.9452 1.2164
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42222641
|
|
-V(xc)+E(xc) XCENC = 1.56826695
|
|
PAW double counting = 9.95958294 -9.94423286
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53660064
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37521002 eV
|
|
|
|
energy without entropy = -22.37521002
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1754: real time 0.1758
|
|
HAMIL1: cpu time 16.4120: real time 16.4330
|
|
LRDIAG: cpu time 1.6311: real time 1.6333
|
|
LRDIIS: cpu time 50.3103: real time 50.4472
|
|
LRDIAG: cpu time 1.6214: real time 1.6222
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.3559: real time 73.5229
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.21884E-03 rms(broyden)= 0.21880E-03
|
|
rms(prec ) = 0.25646E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8047
|
|
2.8901 2.4533 1.9248 1.6358 0.9622 0.9622
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42492585
|
|
-V(xc)+E(xc) XCENC = 1.56922953
|
|
PAW double counting = 9.97979481 -9.96443510
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53483664
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37517324 eV
|
|
|
|
energy without entropy = -22.37517324
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1757
|
|
HAMIL1: cpu time 16.4181: real time 16.4325
|
|
LRDIAG: cpu time 1.6730: real time 1.6741
|
|
LRDIIS: cpu time 50.9961: real time 51.1688
|
|
LRDIAG: cpu time 1.6660: real time 1.6672
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.1628: real time 74.3581
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.71102E-04 rms(broyden)= 0.71091E-04
|
|
rms(prec ) = 0.76587E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8288
|
|
2.8709 2.4762 2.2643 1.8636 1.3588 1.0290 0.9386
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42444395
|
|
-V(xc)+E(xc) XCENC = 1.56916520
|
|
PAW double counting = 9.97789360 -9.96252887
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53532855
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37524256 eV
|
|
|
|
energy without entropy = -22.37524256
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1752: real time 0.1756
|
|
HAMIL1: cpu time 16.5204: real time 16.5575
|
|
LRDIAG: cpu time 1.6310: real time 1.6318
|
|
LRDIIS: cpu time 56.2495: real time 56.3622
|
|
LRDIAG: cpu time 1.6214: real time 1.6233
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.4077: real time 79.5628
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20716E-04 rms(broyden)= 0.20714E-04
|
|
rms(prec ) = 0.23580E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7659
|
|
2.9042 2.5098 2.4216 1.9544 0.9745 0.9745 1.1940 1.1940
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42442223
|
|
-V(xc)+E(xc) XCENC = 1.56914746
|
|
PAW double counting = 9.98009417 -9.96472652
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53534225
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37524937 eV
|
|
|
|
energy without entropy = -22.37524937
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1763: real time 0.1768
|
|
HAMIL1: cpu time 16.4481: real time 16.4695
|
|
LRDIAG: cpu time 1.7144: real time 1.7181
|
|
LRDIIS: cpu time 59.7888: real time 59.8980
|
|
LRDIAG: cpu time 1.6204: real time 1.6216
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.9741: real time 83.1131
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.88620E-05 rms(broyden)= 0.88608E-05
|
|
rms(prec ) = 0.10343E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7714
|
|
2.9068 2.6268 2.4598 2.0006 1.8816 1.1622 1.0643 0.9530 0.8870
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42440171
|
|
-V(xc)+E(xc) XCENC = 1.56915587
|
|
PAW double counting = 9.98066241 -9.96529369
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53537653
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37525366 eV
|
|
|
|
energy without entropy = -22.37525366
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1755: real time 0.1761
|
|
HAMIL1: cpu time 16.4246: real time 16.4384
|
|
LRDIAG: cpu time 1.6672: real time 1.6712
|
|
LRDIIS: cpu time 62.3699: real time 62.5681
|
|
LRDIAG: cpu time 1.6216: real time 1.6234
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.4792: real time 85.7042
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.17589E-05 rms(broyden)= 0.17582E-05
|
|
rms(prec ) = 0.19857E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7228
|
|
2.9266 2.7130 2.4424 2.1438 1.8778 1.3026 1.0866 0.9373 0.8990 0.8990
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42441058
|
|
-V(xc)+E(xc) XCENC = 1.56915712
|
|
PAW double counting = 9.98084543 -9.96547685
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53536945
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37525433 eV
|
|
|
|
energy without entropy = -22.37525433
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1758
|
|
HAMIL1: cpu time 16.4818: real time 16.4964
|
|
LRDIAG: cpu time 1.6309: real time 1.6318
|
|
LRDIIS: cpu time 64.0859: real time 64.1620
|
|
LRDIAG: cpu time 1.6294: real time 1.6376
|
|
MIXING: cpu time 0.0037: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.1911: real time 87.2946
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10451E-05 rms(broyden)= 0.10448E-05
|
|
rms(prec ) = 0.12439E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7000
|
|
2.9311 2.7068 2.4342 2.2209 1.8978 1.3766 1.3766 1.0063 1.0063 0.9405
|
|
0.8030
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42440953
|
|
-V(xc)+E(xc) XCENC = 1.56915669
|
|
PAW double counting = 9.98088666 -9.96551808
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53537005
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37525431 eV
|
|
|
|
energy without entropy = -22.37525431
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1755: real time 0.1758
|
|
HAMIL1: cpu time 16.5071: real time 16.5256
|
|
LRDIAG: cpu time 1.6311: real time 1.6322
|
|
LRDIIS: cpu time 65.1641: real time 65.2737
|
|
LRDIAG: cpu time 1.6217: real time 1.6246
|
|
MIXING: cpu time 0.0037: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 88.2831: real time 88.4179
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.35641E-06 rms(broyden)= 0.35620E-06
|
|
rms(prec ) = 0.41245E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6678
|
|
2.9491 2.7270 2.3783 2.3783 1.8753 1.8753 1.2286 1.0281 1.0281 0.9429
|
|
0.8815 0.7215
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42441110
|
|
-V(xc)+E(xc) XCENC = 1.56915705
|
|
PAW double counting = 9.98087897 -9.96551042
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.53536881
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.37525431 eV
|
|
|
|
energy without entropy = -22.37525431
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.353 -0.030 -0.000
|
|
dielectric tensor component 1 : 7.008 -0.004 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0560: real time 0.0561
|
|
FORNL : cpu time 19.8776: real time 19.8983
|
|
STRESS: cpu time 53.4106: real time 53.5691
|
|
FORCOR: cpu time 0.1232: real time 0.1233
|
|
OFIELD: cpu time 0.0006: real time 0.0006
|
|
FORLOC: cpu time 0.0564: real time 0.0564
|
|
FORNL : cpu time 19.8860: real time 19.9133
|
|
STRESS: cpu time 53.3555: real time 53.4196
|
|
FORCOR: cpu time 0.1514: real time 0.1515
|
|
OFIELD: cpu time 0.0003: real time 0.0003
|
|
FORNLD: cpu time 49.4758: real time 49.5337
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00074 0.00014 48.54304 ( -0.00003 0.00001 1.91252)
|
|
0.00017 0.00045 -0.10290 ( 0.00001 -0.00002 0.00455)
|
|
48.54282 -0.10299 0.00064 ( 1.91252 0.00455 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00001 0.00000 0.58221
|
|
0.00000 0.00001 -0.00123
|
|
0.58220 -0.00124 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53469 0.89144 2.52649 2.66986 0.00304 0.00633 ( 0.21283 4.00000)
|
|
1.55336 4.45721 7.58139 2.66987 0.00304 -0.00634 ( 0.21283 4.00000)
|
|
0.02000 10.69730 10.10826 2.67777 -0.00248 -0.00382 ( 0.21277 4.00000)
|
|
12.33220 0.00000 5.05336 2.67775 -0.00248 0.00382 ( 0.21277 4.00000)
|
|
12.34286 3.56576 2.52649 2.66987 0.00303 0.00632 ( 0.21283 4.00000)
|
|
0.00934 1.78289 7.58139 2.66985 0.00304 -0.00633 ( 0.21283 4.00000)
|
|
1.56402 2.67433 10.10826 2.67777 -0.00246 -0.00381 ( 0.21277 4.00000)
|
|
1.52403 2.67433 5.05336 2.67776 -0.00248 0.00383 ( 0.21277 4.00000)
|
|
1.53469 6.24009 2.52649 2.66987 0.00305 0.00634 ( 0.21283 4.00000)
|
|
1.55336 9.80586 7.58139 2.66987 0.00304 -0.00632 ( 0.21283 4.00000)
|
|
0.02000 5.34865 10.10826 2.67776 -0.00247 -0.00382 ( 0.21277 4.00000)
|
|
12.33220 5.34865 5.05336 2.67775 -0.00247 0.00383 ( 0.21277 4.00000)
|
|
12.34286 8.91441 2.52649 2.66987 0.00304 0.00634 ( 0.21283 4.00000)
|
|
0.00934 7.13154 7.58139 2.66986 0.00304 -0.00633 ( 0.21283 4.00000)
|
|
1.56402 8.02298 10.10826 2.67776 -0.00245 -0.00383 ( 0.21277 4.00000)
|
|
1.52403 8.02298 5.05336 2.67775 -0.00246 0.00381 ( 0.21277 4.00000)
|
|
4.62274 0.89144 2.52649 2.66987 0.00305 0.00634 ( 0.21283 4.00000)
|
|
4.64141 4.45721 7.58139 2.66988 0.00304 -0.00632 ( 0.21283 4.00000)
|
|
3.10805 10.69730 10.10826 2.67774 -0.00247 -0.00384 ( 0.21277 4.00000)
|
|
3.06805 0.00000 5.05336 2.67775 -0.00246 0.00383 ( 0.21277 4.00000)
|
|
3.07871 3.56576 2.52649 2.66988 0.00303 0.00633 ( 0.21283 4.00000)
|
|
3.09739 1.78289 7.58139 2.66987 0.00303 -0.00632 ( 0.21283 4.00000)
|
|
4.65207 2.67433 10.10826 2.67776 -0.00247 -0.00383 ( 0.21277 4.00000)
|
|
4.61208 2.67433 5.05336 2.67776 -0.00247 0.00382 ( 0.21277 4.00000)
|
|
4.62274 6.24009 2.52649 2.66986 0.00303 0.00632 ( 0.21283 4.00000)
|
|
4.64141 9.80586 7.58139 2.66986 0.00304 -0.00633 ( 0.21283 4.00000)
|
|
3.10805 5.34865 10.10826 2.67776 -0.00245 -0.00382 ( 0.21277 4.00000)
|
|
3.06805 5.34865 5.05336 2.67775 -0.00248 0.00384 ( 0.21277 4.00000)
|
|
3.07871 8.91441 2.52649 2.66986 0.00304 0.00635 ( 0.21283 4.00000)
|
|
3.09739 7.13154 7.58139 2.66986 0.00303 -0.00634 ( 0.21283 4.00000)
|
|
4.65207 8.02298 10.10826 2.67776 -0.00245 -0.00383 ( 0.21277 4.00000)
|
|
4.61208 8.02298 5.05336 2.67775 -0.00248 0.00384 ( 0.21277 4.00000)
|
|
7.71079 0.89144 2.52649 2.66987 0.00304 0.00634 ( 0.21283 4.00000)
|
|
7.72946 4.45721 7.58139 2.66987 0.00303 -0.00631 ( 0.21283 4.00000)
|
|
6.19610 10.69730 10.10826 2.67776 -0.00245 -0.00383 ( 0.21277 4.00000)
|
|
6.15610 0.00000 5.05336 2.67774 -0.00248 0.00385 ( 0.21277 4.00000)
|
|
6.16676 3.56576 2.52649 2.66987 0.00304 0.00633 ( 0.21283 4.00000)
|
|
6.18544 1.78289 7.58139 2.66986 0.00303 -0.00633 ( 0.21283 4.00000)
|
|
7.74012 2.67433 10.10826 2.67775 -0.00247 -0.00384 ( 0.21277 4.00000)
|
|
7.70013 2.67433 5.05336 2.67775 -0.00246 0.00384 ( 0.21277 4.00000)
|
|
7.71079 6.24009 2.52649 2.66987 0.00305 0.00634 ( 0.21283 4.00000)
|
|
7.72946 9.80586 7.58139 2.66986 0.00304 -0.00634 ( 0.21283 4.00000)
|
|
6.19610 5.34865 10.10826 2.67777 -0.00247 -0.00383 ( 0.21277 4.00000)
|
|
6.15610 5.34865 5.05336 2.67775 -0.00247 0.00382 ( 0.21277 4.00000)
|
|
6.16676 8.91441 2.52649 2.66987 0.00304 0.00634 ( 0.21283 4.00000)
|
|
6.18544 7.13154 7.58139 2.66987 0.00304 -0.00633 ( 0.21283 4.00000)
|
|
7.74012 8.02298 10.10826 2.67776 -0.00246 -0.00382 ( 0.21277 4.00000)
|
|
7.70013 8.02298 5.05336 2.67776 -0.00247 0.00383 ( 0.21277 4.00000)
|
|
10.79884 0.89144 2.52649 2.66987 0.00304 0.00633 ( 0.21283 4.00000)
|
|
10.81751 4.45721 7.58139 2.66984 0.00303 -0.00633 ( 0.21283 4.00000)
|
|
9.28415 10.69730 10.10826 2.67777 -0.00245 -0.00383 ( 0.21277 4.00000)
|
|
9.24415 0.00000 5.05336 2.67775 -0.00247 0.00384 ( 0.21277 4.00000)
|
|
9.25481 3.56576 2.52649 2.66986 0.00304 0.00636 ( 0.21283 4.00000)
|
|
9.27349 1.78289 7.58139 2.66986 0.00303 -0.00633 ( 0.21283 4.00000)
|
|
10.82817 2.67433 10.10826 2.67775 -0.00246 -0.00382 ( 0.21277 4.00000)
|
|
10.78818 2.67433 5.05336 2.67775 -0.00248 0.00384 ( 0.21277 4.00000)
|
|
10.79884 6.24009 2.52649 2.66987 0.00305 0.00634 ( 0.21283 4.00000)
|
|
10.81751 9.80586 7.58139 2.66987 0.00303 -0.00632 ( 0.21283 4.00000)
|
|
9.28415 5.34865 10.10826 2.67774 -0.00247 -0.00384 ( 0.21277 4.00000)
|
|
9.24415 5.34865 5.05336 2.67775 -0.00248 0.00383 ( 0.21277 4.00000)
|
|
9.25481 8.91441 2.52649 2.66988 0.00303 0.00633 ( 0.21283 4.00000)
|
|
9.27349 7.13154 7.58139 2.66986 0.00302 -0.00633 ( 0.21283 4.00000)
|
|
10.82817 8.02298 10.10826 2.67775 -0.00247 -0.00384 ( 0.21277 4.00000)
|
|
10.78818 8.02298 5.05336 2.67776 -0.00246 0.00383 ( 0.21277 4.00000)
|
|
1.52420 0.89144 4.42750 -2.69468 0.00053 -0.00530 ( -0.08973 4.00000)
|
|
1.56385 4.45721 9.48240 -2.69471 0.00052 0.00530 ( -0.08973 4.00000)
|
|
12.34617 10.69730 1.89353 -2.65023 -0.00115 0.00024 ( -0.08957 4.00000)
|
|
0.00603 0.00000 6.94843 -2.65025 -0.00116 -0.00025 ( -0.08957 4.00000)
|
|
12.33237 3.56576 4.42750 -2.69468 0.00053 -0.00529 ( -0.08973 4.00000)
|
|
0.01983 1.78289 9.48240 -2.69469 0.00052 0.00529 ( -0.08973 4.00000)
|
|
1.53800 2.67433 1.89353 -2.65024 -0.00116 0.00023 ( -0.08957 4.00000)
|
|
1.55005 2.67433 6.94843 -2.65023 -0.00115 -0.00026 ( -0.08957 4.00000)
|
|
1.52420 6.24009 4.42750 -2.69468 0.00055 -0.00530 ( -0.08973 4.00000)
|
|
1.56385 9.80586 9.48240 -2.69469 0.00056 0.00532 ( -0.08973 4.00000)
|
|
12.34617 5.34865 1.89353 -2.65023 -0.00114 0.00025 ( -0.08957 4.00000)
|
|
0.00603 5.34865 6.94843 -2.65023 -0.00115 -0.00024 ( -0.08957 4.00000)
|
|
12.33237 8.91441 4.42750 -2.69468 0.00052 -0.00529 ( -0.08973 4.00000)
|
|
0.01983 7.13154 9.48240 -2.69469 0.00058 0.00530 ( -0.08973 4.00000)
|
|
1.53800 8.02298 1.89353 -2.65023 -0.00117 0.00025 ( -0.08957 4.00000)
|
|
1.55005 8.02298 6.94843 -2.65022 -0.00116 -0.00021 ( -0.08957 4.00000)
|
|
4.61225 0.89144 4.42750 -2.69469 0.00053 -0.00529 ( -0.08973 4.00000)
|
|
4.65190 4.45721 9.48240 -2.69467 0.00051 0.00530 ( -0.08973 4.00000)
|
|
3.08202 10.69730 1.89353 -2.65024 -0.00117 0.00025 ( -0.08957 4.00000)
|
|
3.09408 0.00000 6.94843 -2.65024 -0.00113 -0.00023 ( -0.08957 4.00000)
|
|
3.06822 3.56576 4.42750 -2.69468 0.00052 -0.00529 ( -0.08973 4.00000)
|
|
3.10788 1.78289 9.48240 -2.69468 0.00052 0.00530 ( -0.08973 4.00000)
|
|
4.62605 2.67433 1.89353 -2.65024 -0.00117 0.00026 ( -0.08957 4.00000)
|
|
4.63810 2.67433 6.94843 -2.65020 -0.00115 -0.00023 ( -0.08957 4.00000)
|
|
4.61225 6.24009 4.42750 -2.69468 0.00052 -0.00530 ( -0.08973 4.00000)
|
|
4.65190 9.80586 9.48240 -2.69473 0.00053 0.00528 ( -0.08973 4.00000)
|
|
3.08202 5.34865 1.89353 -2.65024 -0.00115 0.00025 ( -0.08957 4.00000)
|
|
3.09408 5.34865 6.94843 -2.65024 -0.00116 -0.00025 ( -0.08957 4.00000)
|
|
3.06822 8.91441 4.42750 -2.69469 0.00054 -0.00530 ( -0.08973 4.00000)
|
|
3.10788 7.13154 9.48240 -2.69471 0.00051 0.00530 ( -0.08973 4.00000)
|
|
4.62605 8.02298 1.89353 -2.65023 -0.00114 0.00023 ( -0.08957 4.00000)
|
|
4.63810 8.02298 6.94843 -2.65024 -0.00115 -0.00027 ( -0.08957 4.00000)
|
|
7.70030 0.89144 4.42750 -2.69468 0.00054 -0.00530 ( -0.08973 4.00000)
|
|
7.73995 4.45721 9.48240 -2.69469 0.00055 0.00530 ( -0.08973 4.00000)
|
|
6.17007 10.69730 1.89353 -2.65023 -0.00115 0.00026 ( -0.08957 4.00000)
|
|
6.18213 0.00000 6.94843 -2.65023 -0.00116 -0.00025 ( -0.08957 4.00000)
|
|
6.15627 3.56576 4.42750 -2.69467 0.00053 -0.00530 ( -0.08973 4.00000)
|
|
6.19593 1.78289 9.48240 -2.69469 0.00055 0.00530 ( -0.08973 4.00000)
|
|
7.71410 2.67433 1.89353 -2.65023 -0.00116 0.00027 ( -0.08957 4.00000)
|
|
7.72615 2.67433 6.94843 -2.65023 -0.00116 -0.00022 ( -0.08957 4.00000)
|
|
7.70030 6.24009 4.42750 -2.69469 0.00053 -0.00531 ( -0.08973 4.00000)
|
|
7.73995 9.80586 9.48240 -2.69472 0.00052 0.00533 ( -0.08973 4.00000)
|
|
6.17007 5.34865 1.89353 -2.65023 -0.00116 0.00023 ( -0.08957 4.00000)
|
|
6.18213 5.34865 6.94843 -2.65024 -0.00115 -0.00025 ( -0.08957 4.00000)
|
|
6.15627 8.91441 4.42750 -2.69468 0.00054 -0.00530 ( -0.08973 4.00000)
|
|
6.19593 7.13154 9.48240 -2.69469 0.00051 0.00531 ( -0.08973 4.00000)
|
|
7.71410 8.02298 1.89353 -2.65023 -0.00116 0.00025 ( -0.08957 4.00000)
|
|
7.72615 8.02298 6.94843 -2.65023 -0.00113 -0.00024 ( -0.08957 4.00000)
|
|
10.78835 0.89144 4.42750 -2.69469 0.00054 -0.00531 ( -0.08973 4.00000)
|
|
10.82800 4.45721 9.48240 -2.69472 0.00054 0.00531 ( -0.08973 4.00000)
|
|
9.25812 10.69730 1.89353 -2.65024 -0.00114 0.00022 ( -0.08957 4.00000)
|
|
9.27018 0.00000 6.94843 -2.65023 -0.00115 -0.00024 ( -0.08957 4.00000)
|
|
9.24432 3.56576 4.42750 -2.69469 0.00056 -0.00532 ( -0.08973 4.00000)
|
|
9.28398 1.78289 9.48240 -2.69469 0.00053 0.00529 ( -0.08973 4.00000)
|
|
10.80215 2.67433 1.89353 -2.65024 -0.00116 0.00023 ( -0.08957 4.00000)
|
|
10.81420 2.67433 6.94843 -2.65025 -0.00115 -0.00025 ( -0.08957 4.00000)
|
|
10.78835 6.24009 4.42750 -2.69468 0.00053 -0.00529 ( -0.08973 4.00000)
|
|
10.82800 9.80586 9.48240 -2.69469 0.00051 0.00528 ( -0.08973 4.00000)
|
|
9.25812 5.34865 1.89353 -2.65024 -0.00116 0.00027 ( -0.08957 4.00000)
|
|
9.27018 5.34865 6.94843 -2.65023 -0.00114 -0.00024 ( -0.08957 4.00000)
|
|
9.24432 8.91441 4.42750 -2.69467 0.00052 -0.00529 ( -0.08973 4.00000)
|
|
9.28398 7.13154 9.48240 -2.69467 0.00049 0.00528 ( -0.08973 4.00000)
|
|
10.80215 8.02298 1.89353 -2.65022 -0.00115 0.00026 ( -0.08957 4.00000)
|
|
10.81420 8.02298 6.94843 -2.65022 -0.00114 -0.00024 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.08639 -0.00163 0.00028
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1846: real time 0.1850
|
|
HAMIL1: cpu time 16.4907: real time 16.5236
|
|
LRDIAG: cpu time 1.6714: real time 1.6731
|
|
LRDIIS: cpu time 56.4735: real time 56.5528
|
|
LRDIAG: cpu time 1.6592: real time 1.6604
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.4800: real time 76.5956
|
|
|
|
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 = -22.47132365
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47132365 eV
|
|
|
|
energy without entropy = -22.47132365
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1762: real time 0.1763
|
|
HAMIL1: cpu time 16.3275: real time 16.3434
|
|
LRDIAG: cpu time 1.6690: real time 1.6699
|
|
LRDIIS: cpu time 47.1995: real time 47.4313
|
|
LRDIAG: cpu time 1.6621: real time 1.6646
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.2211: real time 70.4750
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69590E+00 rms(broyden)= 0.69560E+00
|
|
rms(prec ) = 0.82012E+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 = -23.05667407
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.05667407 eV
|
|
|
|
energy without entropy = -23.05667407
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1759: real time 0.1760
|
|
HAMIL1: cpu time 16.5745: real time 16.5899
|
|
LRDIAG: cpu time 1.6689: real time 1.7043
|
|
LRDIIS: cpu time 47.5812: real time 47.7013
|
|
LRDIAG: cpu time 1.6244: real time 1.6256
|
|
MIXING: cpu time 0.0036: real time 0.0038
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.8194: real time 70.9947
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41088E+00 rms(broyden)= 0.41086E+00
|
|
rms(prec ) = 0.47803E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3585
|
|
2.3585
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43833821
|
|
-V(xc)+E(xc) XCENC = 0.25264368
|
|
PAW double counting = 1.95160616 -1.94944375
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.22200599
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40553811 eV
|
|
|
|
energy without entropy = -22.40553811
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1750: real time 0.1762
|
|
HAMIL1: cpu time 16.4577: real time 16.4776
|
|
LRDIAG: cpu time 1.6334: real time 1.6342
|
|
LRDIIS: cpu time 48.2211: real time 48.2674
|
|
LRDIAG: cpu time 1.6641: real time 1.6686
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.3413: real time 71.4179
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64040E-01 rms(broyden)= 0.64034E-01
|
|
rms(prec ) = 0.72737E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2120
|
|
2.0435 2.3804
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32773847
|
|
-V(xc)+E(xc) XCENC = 1.41625389
|
|
PAW double counting = 10.45480376 -10.44144511
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.41671523
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.31484114 eV
|
|
|
|
energy without entropy = -22.31484114
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.2103: real time 0.2106
|
|
HAMIL1: cpu time 16.4137: real time 16.4280
|
|
LRDIAG: cpu time 1.6341: real time 1.6349
|
|
LRDIIS: cpu time 48.4481: real time 48.5017
|
|
LRDIAG: cpu time 1.6725: real time 1.6733
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.5707: real time 71.6441
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.78820E-02 rms(broyden)= 0.78803E-02
|
|
rms(prec ) = 0.85863E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0229
|
|
1.5096 2.4598 2.0993
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40548255
|
|
-V(xc)+E(xc) XCENC = 1.54785671
|
|
PAW double counting = 10.36855424 -10.35303115
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.50798135
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35008410 eV
|
|
|
|
energy without entropy = -22.35008410
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1756
|
|
HAMIL1: cpu time 16.3867: real time 16.4275
|
|
LRDIAG: cpu time 1.6352: real time 1.6370
|
|
LRDIIS: cpu time 50.0402: real time 50.0882
|
|
LRDIAG: cpu time 1.6235: real time 1.6246
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.0444: real time 73.1537
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37205E-02 rms(broyden)= 0.37199E-02
|
|
rms(prec ) = 0.39998E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1066
|
|
1.0526 3.0031 1.8651 2.5056
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41749077
|
|
-V(xc)+E(xc) XCENC = 1.56128199
|
|
PAW double counting = 10.14804277 -10.13258894
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51442583
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35518078 eV
|
|
|
|
energy without entropy = -22.35518078
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1755
|
|
HAMIL1: cpu time 16.3647: real time 16.4265
|
|
LRDIAG: cpu time 1.6345: real time 1.6356
|
|
LRDIIS: cpu time 48.7504: real time 48.8673
|
|
LRDIAG: cpu time 1.6241: real time 1.6252
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.7478: real time 71.9340
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.66507E-03 rms(broyden)= 0.66481E-03
|
|
rms(prec ) = 0.77755E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8681
|
|
2.8297 2.4329 1.9604 0.9336 1.1837
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42152031
|
|
-V(xc)+E(xc) XCENC = 1.56790142
|
|
PAW double counting = 9.94458210 -9.92924090
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52034165
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35861933 eV
|
|
|
|
energy without entropy = -22.35861933
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1758
|
|
HAMIL1: cpu time 16.4316: real time 16.4465
|
|
LRDIAG: cpu time 1.6326: real time 1.6343
|
|
LRDIIS: cpu time 50.7522: real time 50.8580
|
|
LRDIAG: cpu time 1.6251: real time 1.6258
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.8063: real time 73.9340
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20621E-03 rms(broyden)= 0.20609E-03
|
|
rms(prec ) = 0.23975E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8793
|
|
2.9044 2.4599 1.9742 1.9742 0.9816 0.9816
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42404646
|
|
-V(xc)+E(xc) XCENC = 1.56870274
|
|
PAW double counting = 9.96916402 -9.95380988
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51852221
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35851178 eV
|
|
|
|
energy without entropy = -22.35851178
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1758
|
|
HAMIL1: cpu time 16.4595: real time 16.4812
|
|
LRDIAG: cpu time 1.6398: real time 1.6412
|
|
LRDIIS: cpu time 51.5081: real time 51.5836
|
|
LRDIAG: cpu time 1.6603: real time 1.6615
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.6369: real time 74.7420
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.47894E-04 rms(broyden)= 0.47869E-04
|
|
rms(prec ) = 0.53154E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8249
|
|
2.8864 2.4961 2.3227 1.8990 1.2121 1.0300 0.9279
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42356923
|
|
-V(xc)+E(xc) XCENC = 1.56864398
|
|
PAW double counting = 9.96938167 -9.95401937
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51901795
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35858089 eV
|
|
|
|
energy without entropy = -22.35858089
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1754
|
|
HAMIL1: cpu time 16.4552: real time 16.4846
|
|
LRDIAG: cpu time 1.6331: real time 1.6339
|
|
LRDIIS: cpu time 57.1709: real time 57.2308
|
|
LRDIAG: cpu time 1.6236: real time 1.6245
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 80.2609: real time 80.3559
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18853E-04 rms(broyden)= 0.18848E-04
|
|
rms(prec ) = 0.20567E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8464
|
|
2.9260 2.5732 2.4717 2.0502 1.7611 1.0582 0.9653 0.9653
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42360102
|
|
-V(xc)+E(xc) XCENC = 1.56863317
|
|
PAW double counting = 9.97035529 -9.95499257
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51897673
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35858186 eV
|
|
|
|
energy without entropy = -22.35858186
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1754
|
|
HAMIL1: cpu time 16.5358: real time 16.5535
|
|
LRDIAG: cpu time 1.6769: real time 1.6788
|
|
LRDIIS: cpu time 60.1632: real time 60.2734
|
|
LRDIAG: cpu time 1.6594: real time 1.6605
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.4001: real time 83.5346
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.83404E-05 rms(broyden)= 0.83392E-05
|
|
rms(prec ) = 0.10044E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7966
|
|
2.9221 2.7220 2.4415 2.1188 1.9137 1.1700 1.0351 0.9587 0.8877
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42358381
|
|
-V(xc)+E(xc) XCENC = 1.56864016
|
|
PAW double counting = 9.97128554 -9.95592162
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51900520
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35858493 eV
|
|
|
|
energy without entropy = -22.35858493
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1770: real time 0.1772
|
|
HAMIL1: cpu time 16.3855: real time 16.4340
|
|
LRDIAG: cpu time 1.6338: real time 1.6346
|
|
LRDIIS: cpu time 62.7293: real time 62.8263
|
|
LRDIAG: cpu time 1.6246: real time 1.6256
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.7807: real time 85.9437
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12580E-05 rms(broyden)= 0.12563E-05
|
|
rms(prec ) = 0.13274E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7423
|
|
2.9362 2.6938 2.4369 2.1866 1.8755 1.2225 1.2225 0.9408 0.9408 0.9670
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42359183
|
|
-V(xc)+E(xc) XCENC = 1.56863813
|
|
PAW double counting = 9.97126491 -9.95590133
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51899467
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35858479 eV
|
|
|
|
energy without entropy = -22.35858479
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1758: real time 0.1760
|
|
HAMIL1: cpu time 16.4201: real time 16.4706
|
|
LRDIAG: cpu time 1.6761: real time 1.6770
|
|
LRDIIS: cpu time 64.5805: real time 64.6774
|
|
LRDIAG: cpu time 1.6205: real time 1.6222
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.7228: real time 87.8753
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11447E-05 rms(broyden)= 0.11446E-05
|
|
rms(prec ) = 0.13662E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7250
|
|
2.9483 2.7231 2.4237 2.2922 1.8390 1.8390 1.1540 0.9956 0.9956 0.9563
|
|
0.8082
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42359157
|
|
-V(xc)+E(xc) XCENC = 1.56863883
|
|
PAW double counting = 9.97128800 -9.95592439
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51899582
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35858495 eV
|
|
|
|
energy without entropy = -22.35858495
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1773: real time 0.1776
|
|
HAMIL1: cpu time 16.4066: real time 16.4470
|
|
LRDIAG: cpu time 1.6730: real time 1.6741
|
|
LRDIIS: cpu time 66.2651: real time 66.3747
|
|
LRDIAG: cpu time 1.6259: real time 1.6278
|
|
MIXING: cpu time 0.0039: real time 0.0039
|
|
--------------------------------------------
|
|
LOOP: cpu time 89.3238: real time 89.4894
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26013E-06 rms(broyden)= 0.25994E-06
|
|
rms(prec ) = 0.28795E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6797
|
|
2.9572 2.7453 2.3941 2.3941 1.9184 1.9184 1.2059 1.0352 1.0352 0.9592
|
|
0.8453 0.7484
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42359326
|
|
-V(xc)+E(xc) XCENC = 1.56863901
|
|
PAW double counting = 9.97129033 -9.95592675
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51899422
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35858489 eV
|
|
|
|
energy without entropy = -22.35858489
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.030 44.320 0.000
|
|
dielectric tensor component 2 : -0.004 7.003 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0559: real time 0.0559
|
|
FORNL : cpu time 19.8853: real time 19.9141
|
|
STRESS: cpu time 53.6403: real time 53.7167
|
|
FORCOR: cpu time 0.1224: real time 0.1227
|
|
OFIELD: cpu time 0.0006: real time 0.0006
|
|
FORLOC: cpu time 0.0560: real time 0.0560
|
|
FORNL : cpu time 19.8895: real time 19.9027
|
|
STRESS: cpu time 53.4815: real time 53.5778
|
|
FORCOR: cpu time 0.1229: real time 0.1229
|
|
OFIELD: cpu time 0.0006: real time 0.0006
|
|
FORNLD: cpu time 49.4657: real time 49.5415
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
0.00012 -0.00009 -0.10252 ( -0.00000 -0.00000 0.00455)
|
|
0.00005 0.00012 48.55259 ( -0.00000 -0.00002 1.91292)
|
|
-0.10252 48.55253 0.00024 ( 0.00455 1.91292 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.00000 -0.00000 -0.00123
|
|
0.00000 0.00000 0.58232
|
|
-0.00123 0.58232 0.00000
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53469 0.89144 2.52649 0.00304 2.67005 0.00013 ( 0.21283 4.00000)
|
|
1.55336 4.45721 7.58139 0.00303 2.67008 -0.00014 ( 0.21283 4.00000)
|
|
0.02000 10.69730 10.10826 -0.00247 2.67772 -0.00000 ( 0.21277 4.00000)
|
|
12.33220 0.00000 5.05336 -0.00248 2.67773 -0.00000 ( 0.21277 4.00000)
|
|
12.34286 3.56576 2.52649 0.00304 2.67005 0.00015 ( 0.21283 4.00000)
|
|
0.00934 1.78289 7.58139 0.00304 2.67007 -0.00014 ( 0.21283 4.00000)
|
|
1.56402 2.67433 10.10826 -0.00246 2.67773 -0.00002 ( 0.21277 4.00000)
|
|
1.52403 2.67433 5.05336 -0.00247 2.67773 0.00000 ( 0.21277 4.00000)
|
|
1.53469 6.24009 2.52649 0.00302 2.67006 0.00013 ( 0.21283 4.00000)
|
|
1.55336 9.80586 7.58139 0.00303 2.67009 -0.00013 ( 0.21283 4.00000)
|
|
0.02000 5.34865 10.10826 -0.00246 2.67771 0.00000 ( 0.21277 4.00000)
|
|
12.33220 5.34865 5.05336 -0.00247 2.67772 -0.00001 ( 0.21277 4.00000)
|
|
12.34286 8.91441 2.52649 0.00305 2.67006 0.00013 ( 0.21283 4.00000)
|
|
0.00934 7.13154 7.58139 0.00304 2.67008 -0.00014 ( 0.21283 4.00000)
|
|
1.56402 8.02298 10.10826 -0.00246 2.67772 -0.00000 ( 0.21277 4.00000)
|
|
1.52403 8.02298 5.05336 -0.00247 2.67772 -0.00001 ( 0.21277 4.00000)
|
|
4.62274 0.89144 2.52649 0.00304 2.67005 0.00012 ( 0.21283 4.00000)
|
|
4.64141 4.45721 7.58139 0.00305 2.67008 -0.00013 ( 0.21283 4.00000)
|
|
3.10805 10.69730 10.10826 -0.00247 2.67773 -0.00002 ( 0.21277 4.00000)
|
|
3.06805 0.00000 5.05336 -0.00248 2.67772 -0.00002 ( 0.21277 4.00000)
|
|
3.07871 3.56576 2.52649 0.00305 2.67005 0.00013 ( 0.21283 4.00000)
|
|
3.09739 1.78289 7.58139 0.00305 2.67008 -0.00013 ( 0.21283 4.00000)
|
|
4.65207 2.67433 10.10826 -0.00248 2.67774 -0.00003 ( 0.21277 4.00000)
|
|
4.61208 2.67433 5.05336 -0.00247 2.67775 0.00000 ( 0.21277 4.00000)
|
|
4.62274 6.24009 2.52649 0.00304 2.67004 0.00013 ( 0.21283 4.00000)
|
|
4.64141 9.80586 7.58139 0.00305 2.67008 -0.00014 ( 0.21283 4.00000)
|
|
3.10805 5.34865 10.10826 -0.00247 2.67771 -0.00001 ( 0.21277 4.00000)
|
|
3.06805 5.34865 5.05336 -0.00247 2.67774 0.00001 ( 0.21277 4.00000)
|
|
3.07871 8.91441 2.52649 0.00302 2.67004 0.00013 ( 0.21283 4.00000)
|
|
3.09739 7.13154 7.58139 0.00304 2.67007 -0.00013 ( 0.21283 4.00000)
|
|
4.65207 8.02298 10.10826 -0.00247 2.67773 -0.00000 ( 0.21277 4.00000)
|
|
4.61208 8.02298 5.05336 -0.00247 2.67773 -0.00000 ( 0.21277 4.00000)
|
|
7.71079 0.89144 2.52649 0.00303 2.67006 0.00014 ( 0.21283 4.00000)
|
|
7.72946 4.45721 7.58139 0.00302 2.67009 -0.00013 ( 0.21283 4.00000)
|
|
6.19610 10.69730 10.10826 -0.00246 2.67772 -0.00001 ( 0.21277 4.00000)
|
|
6.15610 0.00000 5.05336 -0.00246 2.67772 -0.00001 ( 0.21277 4.00000)
|
|
6.16676 3.56576 2.52649 0.00305 2.67006 0.00015 ( 0.21283 4.00000)
|
|
6.18544 1.78289 7.58139 0.00302 2.67009 -0.00014 ( 0.21283 4.00000)
|
|
7.74012 2.67433 10.10826 -0.00245 2.67773 0.00000 ( 0.21277 4.00000)
|
|
7.70013 2.67433 5.05336 -0.00248 2.67773 -0.00001 ( 0.21277 4.00000)
|
|
7.71079 6.24009 2.52649 0.00302 2.67005 0.00014 ( 0.21283 4.00000)
|
|
7.72946 9.80586 7.58139 0.00304 2.67008 -0.00013 ( 0.21283 4.00000)
|
|
6.19610 5.34865 10.10826 -0.00247 2.67771 -0.00000 ( 0.21277 4.00000)
|
|
6.15610 5.34865 5.05336 -0.00248 2.67772 0.00001 ( 0.21277 4.00000)
|
|
6.16676 8.91441 2.52649 0.00304 2.67005 0.00014 ( 0.21283 4.00000)
|
|
6.18544 7.13154 7.58139 0.00305 2.67007 -0.00013 ( 0.21283 4.00000)
|
|
7.74012 8.02298 10.10826 -0.00246 2.67773 -0.00002 ( 0.21277 4.00000)
|
|
7.70013 8.02298 5.05336 -0.00247 2.67774 -0.00000 ( 0.21277 4.00000)
|
|
10.79884 0.89144 2.52649 0.00303 2.67005 0.00013 ( 0.21283 4.00000)
|
|
10.81751 4.45721 7.58139 0.00305 2.67007 -0.00014 ( 0.21283 4.00000)
|
|
9.28415 10.69730 10.10826 -0.00247 2.67771 0.00000 ( 0.21277 4.00000)
|
|
9.24415 0.00000 5.05336 -0.00247 2.67774 0.00002 ( 0.21277 4.00000)
|
|
9.25481 3.56576 2.52649 0.00302 2.67005 0.00013 ( 0.21283 4.00000)
|
|
9.27349 1.78289 7.58139 0.00304 2.67006 -0.00013 ( 0.21283 4.00000)
|
|
10.82817 2.67433 10.10826 -0.00246 2.67772 0.00000 ( 0.21277 4.00000)
|
|
10.78818 2.67433 5.05336 -0.00247 2.67773 -0.00000 ( 0.21277 4.00000)
|
|
10.79884 6.24009 2.52649 0.00305 2.67006 0.00013 ( 0.21283 4.00000)
|
|
10.81751 9.80586 7.58139 0.00303 2.67009 -0.00013 ( 0.21283 4.00000)
|
|
9.28415 5.34865 10.10826 -0.00247 2.67774 -0.00003 ( 0.21277 4.00000)
|
|
9.24415 5.34865 5.05336 -0.00247 2.67773 -0.00002 ( 0.21277 4.00000)
|
|
9.25481 8.91441 2.52649 0.00305 2.67004 0.00014 ( 0.21283 4.00000)
|
|
9.27349 7.13154 7.58139 0.00305 2.67008 -0.00011 ( 0.21283 4.00000)
|
|
10.82817 8.02298 10.10826 -0.00247 2.67774 -0.00002 ( 0.21277 4.00000)
|
|
10.78818 8.02298 5.05336 -0.00247 2.67774 -0.00001 ( 0.21277 4.00000)
|
|
1.52420 0.89144 4.42750 0.00053 -2.69425 -0.00006 ( -0.08973 4.00000)
|
|
1.56385 4.45721 9.48240 0.00052 -2.69428 0.00006 ( -0.08973 4.00000)
|
|
12.34617 10.69730 1.89353 -0.00115 -2.64949 -0.00009 ( -0.08957 4.00000)
|
|
0.00603 0.00000 6.94843 -0.00113 -2.64946 0.00009 ( -0.08957 4.00000)
|
|
12.33237 3.56576 4.42750 0.00052 -2.69425 -0.00004 ( -0.08973 4.00000)
|
|
0.01983 1.78289 9.48240 0.00051 -2.69426 0.00007 ( -0.08973 4.00000)
|
|
1.53800 2.67433 1.89353 -0.00115 -2.64948 -0.00009 ( -0.08957 4.00000)
|
|
1.55005 2.67433 6.94843 -0.00116 -2.64948 0.00006 ( -0.08957 4.00000)
|
|
1.52420 6.24009 4.42750 0.00051 -2.69425 -0.00004 ( -0.08973 4.00000)
|
|
1.56385 9.80586 9.48240 0.00053 -2.69423 0.00005 ( -0.08973 4.00000)
|
|
12.34617 5.34865 1.89353 -0.00114 -2.64945 -0.00010 ( -0.08957 4.00000)
|
|
0.00603 5.34865 6.94843 -0.00116 -2.64951 0.00010 ( -0.08957 4.00000)
|
|
12.33237 8.91441 4.42750 0.00052 -2.69425 -0.00005 ( -0.08973 4.00000)
|
|
0.01983 7.13154 9.48240 0.00054 -2.69424 0.00005 ( -0.08973 4.00000)
|
|
1.53800 8.02298 1.89353 -0.00116 -2.64946 -0.00009 ( -0.08957 4.00000)
|
|
1.55005 8.02298 6.94843 -0.00116 -2.64946 0.00008 ( -0.08957 4.00000)
|
|
4.61225 0.89144 4.42750 0.00052 -2.69426 -0.00005 ( -0.08973 4.00000)
|
|
4.65190 4.45721 9.48240 0.00053 -2.69426 0.00005 ( -0.08973 4.00000)
|
|
3.08202 10.69730 1.89353 -0.00115 -2.64945 -0.00009 ( -0.08957 4.00000)
|
|
3.09408 0.00000 6.94843 -0.00112 -2.64946 0.00010 ( -0.08957 4.00000)
|
|
3.06822 3.56576 4.42750 0.00053 -2.69423 -0.00004 ( -0.08973 4.00000)
|
|
3.10788 1.78289 9.48240 0.00053 -2.69425 0.00006 ( -0.08973 4.00000)
|
|
4.62605 2.67433 1.89353 -0.00115 -2.64947 -0.00009 ( -0.08957 4.00000)
|
|
4.63810 2.67433 6.94843 -0.00112 -2.64944 0.00008 ( -0.08957 4.00000)
|
|
4.61225 6.24009 4.42750 0.00055 -2.69424 -0.00005 ( -0.08973 4.00000)
|
|
4.65190 9.80586 9.48240 0.00054 -2.69426 0.00003 ( -0.08973 4.00000)
|
|
3.08202 5.34865 1.89353 -0.00114 -2.64945 -0.00009 ( -0.08957 4.00000)
|
|
3.09408 5.34865 6.94843 -0.00116 -2.64945 0.00006 ( -0.08957 4.00000)
|
|
3.06822 8.91441 4.42750 0.00052 -2.69426 -0.00004 ( -0.08973 4.00000)
|
|
3.10788 7.13154 9.48240 0.00051 -2.69426 0.00006 ( -0.08973 4.00000)
|
|
4.62605 8.02298 1.89353 -0.00116 -2.64947 -0.00009 ( -0.08957 4.00000)
|
|
4.63810 8.02298 6.94843 -0.00116 -2.64948 0.00007 ( -0.08957 4.00000)
|
|
7.70030 0.89144 4.42750 0.00052 -2.69426 -0.00004 ( -0.08973 4.00000)
|
|
7.73995 4.45721 9.48240 0.00054 -2.69424 0.00007 ( -0.08973 4.00000)
|
|
6.17007 10.69730 1.89353 -0.00115 -2.64946 -0.00011 ( -0.08957 4.00000)
|
|
6.18213 0.00000 6.94843 -0.00117 -2.64949 0.00006 ( -0.08957 4.00000)
|
|
6.15627 3.56576 4.42750 0.00051 -2.69427 -0.00003 ( -0.08973 4.00000)
|
|
6.19593 1.78289 9.48240 0.00054 -2.69426 0.00004 ( -0.08973 4.00000)
|
|
7.71410 2.67433 1.89353 -0.00114 -2.64945 -0.00008 ( -0.08957 4.00000)
|
|
7.72615 2.67433 6.94843 -0.00114 -2.64946 0.00008 ( -0.08957 4.00000)
|
|
7.70030 6.24009 4.42750 0.00052 -2.69425 -0.00006 ( -0.08973 4.00000)
|
|
7.73995 9.80586 9.48240 0.00053 -2.69426 0.00004 ( -0.08973 4.00000)
|
|
6.17007 5.34865 1.89353 -0.00115 -2.64946 -0.00008 ( -0.08957 4.00000)
|
|
6.18213 5.34865 6.94843 -0.00113 -2.64945 0.00008 ( -0.08957 4.00000)
|
|
6.15627 8.91441 4.42750 0.00052 -2.69423 -0.00007 ( -0.08973 4.00000)
|
|
6.19593 7.13154 9.48240 0.00053 -2.69425 0.00003 ( -0.08973 4.00000)
|
|
7.71410 8.02298 1.89353 -0.00114 -2.64948 -0.00007 ( -0.08957 4.00000)
|
|
7.72615 8.02298 6.94843 -0.00118 -2.64948 0.00007 ( -0.08957 4.00000)
|
|
10.78835 0.89144 4.42750 0.00053 -2.69424 -0.00004 ( -0.08973 4.00000)
|
|
10.82800 4.45721 9.48240 0.00054 -2.69423 0.00002 ( -0.08973 4.00000)
|
|
9.25812 10.69730 1.89353 -0.00114 -2.64946 -0.00008 ( -0.08957 4.00000)
|
|
9.27018 0.00000 6.94843 -0.00116 -2.64946 0.00008 ( -0.08957 4.00000)
|
|
9.24432 3.56576 4.42750 0.00052 -2.69425 -0.00004 ( -0.08973 4.00000)
|
|
9.28398 1.78289 9.48240 0.00051 -2.69425 0.00007 ( -0.08973 4.00000)
|
|
10.80215 2.67433 1.89353 -0.00115 -2.64945 -0.00009 ( -0.08957 4.00000)
|
|
10.81420 2.67433 6.94843 -0.00116 -2.64949 0.00010 ( -0.08957 4.00000)
|
|
10.78835 6.24009 4.42750 0.00053 -2.69424 -0.00007 ( -0.08973 4.00000)
|
|
10.82800 9.80586 9.48240 0.00054 -2.69425 0.00007 ( -0.08973 4.00000)
|
|
9.25812 5.34865 1.89353 -0.00115 -2.64947 -0.00009 ( -0.08957 4.00000)
|
|
9.27018 5.34865 6.94843 -0.00112 -2.64946 0.00010 ( -0.08957 4.00000)
|
|
9.24432 8.91441 4.42750 0.00054 -2.69422 -0.00002 ( -0.08973 4.00000)
|
|
9.28398 7.13154 9.48240 0.00053 -2.69426 0.00007 ( -0.08973 4.00000)
|
|
10.80215 8.02298 1.89353 -0.00116 -2.64946 -0.00010 ( -0.08957 4.00000)
|
|
10.81420 8.02298 6.94843 -0.00114 -2.64945 0.00008 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00162 0.13045 -0.00021
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1843: real time 0.1850
|
|
HAMIL1: cpu time 16.4828: real time 16.4971
|
|
LRDIAG: cpu time 1.6687: real time 1.6706
|
|
LRDIIS: cpu time 56.8873: real time 56.9477
|
|
LRDIAG: cpu time 1.6617: real time 1.6626
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.8856: real time 76.9637
|
|
|
|
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 = -23.42192963
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.42192963 eV
|
|
|
|
energy without entropy = -23.42192963
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1764: real time 0.1770
|
|
HAMIL1: cpu time 16.4242: real time 16.4779
|
|
LRDIAG: cpu time 1.6729: real time 1.6762
|
|
LRDIIS: cpu time 46.6916: real time 46.8405
|
|
LRDIAG: cpu time 1.6629: real time 1.6645
|
|
MIXING: cpu time 0.0025: real time 0.0025
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.8449: real time 70.0600
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70078E+00 rms(broyden)= 0.70038E+00
|
|
rms(prec ) = 0.82263E+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 = -24.13994297
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.13994297 eV
|
|
|
|
energy without entropy = -24.13994297
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1758
|
|
HAMIL1: cpu time 16.5377: real time 16.5536
|
|
LRDIAG: cpu time 1.6344: real time 1.6353
|
|
LRDIIS: cpu time 47.0577: real time 47.1362
|
|
LRDIAG: cpu time 1.6688: real time 1.6718
|
|
MIXING: cpu time 0.0025: real time 0.0025
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.2950: real time 70.3969
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41493E+00 rms(broyden)= 0.41491E+00
|
|
rms(prec ) = 0.48115E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3723
|
|
2.3723
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43519894
|
|
-V(xc)+E(xc) XCENC = 0.25514666
|
|
PAW double counting = 1.95142878 -1.94905038
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.33844124
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.51611513 eV
|
|
|
|
energy without entropy = -23.51611513
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1765: real time 0.1768
|
|
HAMIL1: cpu time 16.4832: real time 16.5068
|
|
LRDIAG: cpu time 1.6328: real time 1.6335
|
|
LRDIIS: cpu time 48.2381: real time 48.3103
|
|
LRDIAG: cpu time 1.6594: real time 1.6604
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.4305: real time 71.5325
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62700E-01 rms(broyden)= 0.62696E-01
|
|
rms(prec ) = 0.71335E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1889
|
|
1.9832 2.3946
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33589047
|
|
-V(xc)+E(xc) XCENC = 1.44167801
|
|
PAW double counting = 10.68104315 -10.66638234
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.55432887
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43388053 eV
|
|
|
|
energy without entropy = -23.43388053
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1755
|
|
HAMIL1: cpu time 16.4988: real time 16.5413
|
|
LRDIAG: cpu time 1.6761: real time 1.6769
|
|
LRDIIS: cpu time 48.3645: real time 48.4614
|
|
LRDIAG: cpu time 1.7258: real time 1.7404
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.6404: real time 71.7993
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94291E-02 rms(broyden)= 0.94272E-02
|
|
rms(prec ) = 0.10424E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9973
|
|
1.4378 2.4377 2.1164
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41163081
|
|
-V(xc)+E(xc) XCENC = 1.56693699
|
|
PAW double counting = 10.75439348 -10.73761439
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.63831750
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46623223 eV
|
|
|
|
energy without entropy = -23.46623223
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1752: real time 0.1754
|
|
HAMIL1: cpu time 16.4725: real time 16.4888
|
|
LRDIAG: cpu time 1.6774: real time 1.6792
|
|
LRDIIS: cpu time 49.7453: real time 49.8837
|
|
LRDIAG: cpu time 1.6626: real time 1.6636
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.9267: real time 73.0887
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38126E-02 rms(broyden)= 0.38119E-02
|
|
rms(prec ) = 0.41436E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9116
|
|
1.0202 1.7017 2.4623 2.4623
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42223097
|
|
-V(xc)+E(xc) XCENC = 1.58165789
|
|
PAW double counting = 10.54019248 -10.52342744
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64802601
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47183404 eV
|
|
|
|
energy without entropy = -23.47183404
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1762: real time 0.1764
|
|
HAMIL1: cpu time 16.5287: real time 16.5669
|
|
LRDIAG: cpu time 1.6325: real time 1.6335
|
|
LRDIIS: cpu time 49.5529: real time 49.6170
|
|
LRDIAG: cpu time 1.6335: real time 1.6353
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.7306: real time 72.8495
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12506E-02 rms(broyden)= 0.12504E-02
|
|
rms(prec ) = 0.14417E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8890
|
|
2.7908 2.4230 1.9621 0.9661 1.3031
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42575238
|
|
-V(xc)+E(xc) XCENC = 1.58651228
|
|
PAW double counting = 10.41124132 -10.39454869
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65161915
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47416663 eV
|
|
|
|
energy without entropy = -23.47416663
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1758: real time 0.1760
|
|
HAMIL1: cpu time 16.5604: real time 16.5778
|
|
LRDIAG: cpu time 1.6327: real time 1.6335
|
|
LRDIIS: cpu time 50.1550: real time 50.2434
|
|
LRDIAG: cpu time 1.6272: real time 1.6281
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.3568: real time 73.4690
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18218E-03 rms(broyden)= 0.18200E-03
|
|
rms(prec ) = 0.20589E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7959
|
|
2.8645 2.4572 1.9163 1.3865 1.0756 1.0756
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42993872
|
|
-V(xc)+E(xc) XCENC = 1.58974874
|
|
PAW double counting = 10.36623984 -10.34957476
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65171547
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47524038 eV
|
|
|
|
energy without entropy = -23.47524038
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1757: real time 0.1761
|
|
HAMIL1: cpu time 16.4863: real time 16.5161
|
|
LRDIAG: cpu time 1.6318: real time 1.6337
|
|
LRDIIS: cpu time 51.6681: real time 51.8503
|
|
LRDIAG: cpu time 1.6691: real time 1.6701
|
|
MIXING: cpu time 0.0030: real time 0.0030
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.8274: real time 75.0467
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.93311E-04 rms(broyden)= 0.93289E-04
|
|
rms(prec ) = 0.10048E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8079
|
|
2.8588 2.4061 2.2124 1.8549 1.2685 0.9459 1.1086
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42964934
|
|
-V(xc)+E(xc) XCENC = 1.58973782
|
|
PAW double counting = 10.36293553 -10.34626873
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65207004
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47531476 eV
|
|
|
|
energy without entropy = -23.47531476
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1755: real time 0.1760
|
|
HAMIL1: cpu time 16.4993: real time 16.5331
|
|
LRDIAG: cpu time 1.6328: real time 1.6346
|
|
LRDIIS: cpu time 55.2747: real time 55.3837
|
|
LRDIAG: cpu time 1.6227: real time 1.6238
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.3937: real time 78.5440
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26290E-04 rms(broyden)= 0.26281E-04
|
|
rms(prec ) = 0.30604E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8120
|
|
2.9451 2.5578 2.3594 2.0126 1.0001 1.0001 1.3106 1.3106
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42979499
|
|
-V(xc)+E(xc) XCENC = 1.58980183
|
|
PAW double counting = 10.36601788 -10.34934731
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65200041
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47532300 eV
|
|
|
|
energy without entropy = -23.47532300
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1768: real time 0.1768
|
|
HAMIL1: cpu time 16.4732: real time 16.4949
|
|
LRDIAG: cpu time 1.6328: real time 1.6336
|
|
LRDIIS: cpu time 57.7729: real time 57.8438
|
|
LRDIAG: cpu time 1.6595: real time 1.6603
|
|
MIXING: cpu time 0.0033: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 80.8978: real time 80.9954
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14883E-04 rms(broyden)= 0.14881E-04
|
|
rms(prec ) = 0.18212E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7102
|
|
2.9245 2.6385 2.4260 1.9631 1.3346 1.3346 1.0542 0.9795 0.7365
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42972682
|
|
-V(xc)+E(xc) XCENC = 1.58978855
|
|
PAW double counting = 10.36649926 -10.34982763
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65206344
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47533008 eV
|
|
|
|
energy without entropy = -23.47533008
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1759: real time 0.1783
|
|
HAMIL1: cpu time 16.5517: real time 16.5762
|
|
LRDIAG: cpu time 1.6311: real time 1.6320
|
|
LRDIIS: cpu time 60.4101: real time 60.5236
|
|
LRDIAG: cpu time 1.6222: real time 1.6229
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.5893: real time 83.7466
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.44978E-05 rms(broyden)= 0.44970E-05
|
|
rms(prec ) = 0.51572E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7441
|
|
2.9677 2.6578 2.4678 2.1744 1.8856 1.3251 0.9807 0.9807 1.0005 1.0005
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42974774
|
|
-V(xc)+E(xc) XCENC = 1.58979181
|
|
PAW double counting = 10.36670270 -10.35003116
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65204440
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47532879 eV
|
|
|
|
energy without entropy = -23.47532879
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1762: real time 0.1765
|
|
HAMIL1: cpu time 16.5468: real time 16.5628
|
|
LRDIAG: cpu time 1.6332: real time 1.6339
|
|
LRDIIS: cpu time 62.5592: real time 62.6932
|
|
LRDIAG: cpu time 1.6604: real time 1.6716
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.8259: real time 85.9920
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.29051E-05 rms(broyden)= 0.29050E-05
|
|
rms(prec ) = 0.36617E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7128
|
|
3.0325 2.7568 2.4145 2.3073 1.9342 1.3205 1.3205 1.0205 1.0205 0.9423
|
|
0.7708
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42975439
|
|
-V(xc)+E(xc) XCENC = 1.58979458
|
|
PAW double counting = 10.36686690 -10.35019540
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65204072
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47532903 eV
|
|
|
|
energy without entropy = -23.47532903
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1757
|
|
HAMIL1: cpu time 16.4695: real time 16.5528
|
|
LRDIAG: cpu time 1.6348: real time 1.6354
|
|
LRDIIS: cpu time 64.1344: real time 64.2495
|
|
LRDIAG: cpu time 1.6830: real time 1.6847
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 87.2776: real time 87.4893
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.57339E-06 rms(broyden)= 0.57174E-06
|
|
rms(prec ) = 0.67630E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6719
|
|
2.9884 2.7648 2.3793 2.3793 1.9605 1.4105 1.1833 1.1833 1.1723 0.9590
|
|
0.9177 0.7638
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42975530
|
|
-V(xc)+E(xc) XCENC = 1.58979400
|
|
PAW double counting = 10.36686029 -10.35018885
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65203912
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47532899 eV
|
|
|
|
energy without entropy = -23.47532899
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.552
|
|
dielectric tensor component 3 : -0.000 -0.000 7.306
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0558: real time 0.0558
|
|
FORNL : cpu time 19.8678: real time 19.8874
|
|
STRESS: cpu time 53.4791: real time 53.5476
|
|
FORCOR: cpu time 0.1234: real time 0.1236
|
|
OFIELD: cpu time 0.0006: real time 0.0006
|
|
FORLOC: cpu time 0.0556: real time 0.0556
|
|
FORNL : cpu time 19.9016: real time 19.9153
|
|
STRESS: cpu time 53.4866: real time 53.5569
|
|
FORCOR: cpu time 0.1232: real time 0.1232
|
|
OFIELD: cpu time 0.0006: real time 0.0006
|
|
FORNLD: cpu time 49.4934: real time 49.5634
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.44397 0.12428 -0.00017 ( 1.94679 0.00463 -0.00000)
|
|
0.12413 43.46646 0.00018 ( 0.00463 1.94709 -0.00000)
|
|
-0.00001 0.00014-81.59575 ( -0.00000 -0.00000 -3.82763)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52105 0.00149 -0.00000
|
|
0.00149 0.52132 0.00000
|
|
-0.00000 0.00000 -0.97863
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.53469 0.89144 2.52649 -0.00607 0.00004 2.62976 ( 0.21283 4.00000)
|
|
1.55336 4.45721 7.58139 0.00606 -0.00004 2.62976 ( 0.21283 4.00000)
|
|
0.02000 10.69730 10.10826 -0.00854 0.00004 2.90846 ( 0.21277 4.00000)
|
|
12.33220 0.00000 5.05336 0.00852 -0.00007 2.90845 ( 0.21277 4.00000)
|
|
12.34286 3.56576 2.52649 -0.00607 0.00003 2.62978 ( 0.21283 4.00000)
|
|
0.00934 1.78289 7.58139 0.00606 -0.00002 2.62976 ( 0.21283 4.00000)
|
|
1.56402 2.67433 10.10826 -0.00853 0.00006 2.90844 ( 0.21277 4.00000)
|
|
1.52403 2.67433 5.05336 0.00851 -0.00006 2.90845 ( 0.21277 4.00000)
|
|
1.53469 6.24009 2.52649 -0.00605 0.00003 2.62977 ( 0.21283 4.00000)
|
|
1.55336 9.80586 7.58139 0.00606 -0.00003 2.62978 ( 0.21283 4.00000)
|
|
0.02000 5.34865 10.10826 -0.00855 0.00007 2.90844 ( 0.21277 4.00000)
|
|
12.33220 5.34865 5.05336 0.00853 -0.00005 2.90845 ( 0.21277 4.00000)
|
|
12.34286 8.91441 2.52649 -0.00605 0.00005 2.62976 ( 0.21283 4.00000)
|
|
0.00934 7.13154 7.58139 0.00608 -0.00002 2.62977 ( 0.21283 4.00000)
|
|
1.56402 8.02298 10.10826 -0.00854 0.00007 2.90846 ( 0.21277 4.00000)
|
|
1.52403 8.02298 5.05336 0.00852 -0.00003 2.90846 ( 0.21277 4.00000)
|
|
4.62274 0.89144 2.52649 -0.00607 0.00004 2.62978 ( 0.21283 4.00000)
|
|
4.64141 4.45721 7.58139 0.00607 -0.00002 2.62978 ( 0.21283 4.00000)
|
|
3.10805 10.69730 10.10826 -0.00853 0.00008 2.90843 ( 0.21277 4.00000)
|
|
3.06805 0.00000 5.05336 0.00853 -0.00006 2.90846 ( 0.21277 4.00000)
|
|
3.07871 3.56576 2.52649 -0.00606 0.00004 2.62976 ( 0.21283 4.00000)
|
|
3.09739 1.78289 7.58139 0.00605 -0.00004 2.62978 ( 0.21283 4.00000)
|
|
4.65207 2.67433 10.10826 -0.00854 0.00007 2.90844 ( 0.21277 4.00000)
|
|
4.61208 2.67433 5.05336 0.00853 -0.00006 2.90845 ( 0.21277 4.00000)
|
|
4.62274 6.24009 2.52649 -0.00607 0.00004 2.62978 ( 0.21283 4.00000)
|
|
4.64141 9.80586 7.58139 0.00608 -0.00003 2.62976 ( 0.21283 4.00000)
|
|
3.10805 5.34865 10.10826 -0.00852 0.00008 2.90845 ( 0.21277 4.00000)
|
|
3.06805 5.34865 5.05336 0.00855 -0.00004 2.90846 ( 0.21277 4.00000)
|
|
3.07871 8.91441 2.52649 -0.00609 0.00004 2.62977 ( 0.21283 4.00000)
|
|
3.09739 7.13154 7.58139 0.00606 -0.00006 2.62978 ( 0.21283 4.00000)
|
|
4.65207 8.02298 10.10826 -0.00853 0.00007 2.90845 ( 0.21277 4.00000)
|
|
4.61208 8.02298 5.05336 0.00854 -0.00006 2.90845 ( 0.21277 4.00000)
|
|
7.71079 0.89144 2.52649 -0.00606 0.00005 2.62977 ( 0.21283 4.00000)
|
|
7.72946 4.45721 7.58139 0.00606 -0.00004 2.62976 ( 0.21283 4.00000)
|
|
6.19610 10.69730 10.10826 -0.00855 0.00006 2.90844 ( 0.21277 4.00000)
|
|
6.15610 0.00000 5.05336 0.00853 -0.00006 2.90846 ( 0.21277 4.00000)
|
|
6.16676 3.56576 2.52649 -0.00606 0.00004 2.62975 ( 0.21283 4.00000)
|
|
6.18544 1.78289 7.58139 0.00606 -0.00003 2.62976 ( 0.21283 4.00000)
|
|
7.74012 2.67433 10.10826 -0.00852 0.00005 2.90846 ( 0.21277 4.00000)
|
|
7.70013 2.67433 5.05336 0.00853 -0.00005 2.90844 ( 0.21277 4.00000)
|
|
7.71079 6.24009 2.52649 -0.00607 0.00004 2.62975 ( 0.21283 4.00000)
|
|
7.72946 9.80586 7.58139 0.00606 -0.00002 2.62975 ( 0.21283 4.00000)
|
|
6.19610 5.34865 10.10826 -0.00854 0.00006 2.90846 ( 0.21277 4.00000)
|
|
6.15610 5.34865 5.05336 0.00852 -0.00005 2.90844 ( 0.21277 4.00000)
|
|
6.16676 8.91441 2.52649 -0.00608 0.00002 2.62977 ( 0.21283 4.00000)
|
|
6.18544 7.13154 7.58139 0.00606 -0.00003 2.62976 ( 0.21283 4.00000)
|
|
7.74012 8.02298 10.10826 -0.00852 0.00007 2.90845 ( 0.21277 4.00000)
|
|
7.70013 8.02298 5.05336 0.00853 -0.00007 2.90844 ( 0.21277 4.00000)
|
|
10.79884 0.89144 2.52649 -0.00607 0.00003 2.62978 ( 0.21283 4.00000)
|
|
10.81751 4.45721 7.58139 0.00608 -0.00004 2.62976 ( 0.21283 4.00000)
|
|
9.28415 10.69730 10.10826 -0.00851 0.00008 2.90844 ( 0.21277 4.00000)
|
|
9.24415 0.00000 5.05336 0.00855 -0.00004 2.90846 ( 0.21277 4.00000)
|
|
9.25481 3.56576 2.52649 -0.00607 0.00003 2.62977 ( 0.21283 4.00000)
|
|
9.27349 1.78289 7.58139 0.00608 -0.00004 2.62976 ( 0.21283 4.00000)
|
|
10.82817 2.67433 10.10826 -0.00853 0.00006 2.90846 ( 0.21277 4.00000)
|
|
10.78818 2.67433 5.05336 0.00854 -0.00005 2.90846 ( 0.21277 4.00000)
|
|
10.79884 6.24009 2.52649 -0.00608 0.00004 2.62978 ( 0.21283 4.00000)
|
|
10.81751 9.80586 7.58139 0.00607 -0.00003 2.62978 ( 0.21283 4.00000)
|
|
9.28415 5.34865 10.10826 -0.00853 0.00008 2.90843 ( 0.21277 4.00000)
|
|
9.24415 5.34865 5.05336 0.00854 -0.00004 2.90845 ( 0.21277 4.00000)
|
|
9.25481 8.91441 2.52649 -0.00606 0.00003 2.62975 ( 0.21283 4.00000)
|
|
9.27349 7.13154 7.58139 0.00607 -0.00004 2.62979 ( 0.21283 4.00000)
|
|
10.82817 8.02298 10.10826 -0.00854 0.00008 2.90844 ( 0.21277 4.00000)
|
|
10.78818 8.02298 5.05336 0.00853 -0.00005 2.90846 ( 0.21277 4.00000)
|
|
1.52420 0.89144 4.42750 0.00798 -0.00002 -2.73217 ( -0.08973 4.00000)
|
|
1.56385 4.45721 9.48240 -0.00798 -0.00006 -2.73216 ( -0.08973 4.00000)
|
|
12.34617 10.69730 1.89353 0.01411 -0.00003 -2.80335 ( -0.08957 4.00000)
|
|
0.00603 0.00000 6.94843 -0.01412 -0.00000 -2.80333 ( -0.08957 4.00000)
|
|
12.33237 3.56576 4.42750 0.00800 -0.00001 -2.73216 ( -0.08973 4.00000)
|
|
0.01983 1.78289 9.48240 -0.00800 -0.00001 -2.73216 ( -0.08973 4.00000)
|
|
1.53800 2.67433 1.89353 0.01412 -0.00001 -2.80335 ( -0.08957 4.00000)
|
|
1.55005 2.67433 6.94843 -0.01411 0.00001 -2.80336 ( -0.08957 4.00000)
|
|
1.52420 6.24009 4.42750 0.00799 -0.00003 -2.73214 ( -0.08973 4.00000)
|
|
1.56385 9.80586 9.48240 -0.00801 0.00001 -2.73211 ( -0.08973 4.00000)
|
|
12.34617 5.34865 1.89353 0.01410 -0.00001 -2.80336 ( -0.08957 4.00000)
|
|
0.00603 5.34865 6.94843 -0.01413 0.00001 -2.80333 ( -0.08957 4.00000)
|
|
12.33237 8.91441 4.42750 0.00800 -0.00001 -2.73212 ( -0.08973 4.00000)
|
|
0.01983 7.13154 9.48240 -0.00799 0.00003 -2.73209 ( -0.08973 4.00000)
|
|
1.53800 8.02298 1.89353 0.01412 -0.00001 -2.80334 ( -0.08957 4.00000)
|
|
1.55005 8.02298 6.94843 -0.01413 0.00003 -2.80331 ( -0.08957 4.00000)
|
|
4.61225 0.89144 4.42750 0.00801 -0.00002 -2.73212 ( -0.08973 4.00000)
|
|
4.65190 4.45721 9.48240 -0.00800 -0.00003 -2.73214 ( -0.08973 4.00000)
|
|
3.08202 10.69730 1.89353 0.01412 0.00000 -2.80330 ( -0.08957 4.00000)
|
|
3.09408 0.00000 6.94843 -0.01414 0.00004 -2.80335 ( -0.08957 4.00000)
|
|
3.06822 3.56576 4.42750 0.00800 0.00001 -2.73210 ( -0.08973 4.00000)
|
|
3.10788 1.78289 9.48240 -0.00802 -0.00004 -2.73208 ( -0.08973 4.00000)
|
|
4.62605 2.67433 1.89353 0.01410 0.00002 -2.80333 ( -0.08957 4.00000)
|
|
4.63810 2.67433 6.94843 -0.01410 0.00002 -2.80332 ( -0.08957 4.00000)
|
|
4.61225 6.24009 4.42750 0.00800 -0.00003 -2.73215 ( -0.08973 4.00000)
|
|
4.65190 9.80586 9.48240 -0.00800 0.00002 -2.73214 ( -0.08973 4.00000)
|
|
3.08202 5.34865 1.89353 0.01410 -0.00001 -2.80332 ( -0.08957 4.00000)
|
|
3.09408 5.34865 6.94843 -0.01411 0.00008 -2.80334 ( -0.08957 4.00000)
|
|
3.06822 8.91441 4.42750 0.00798 -0.00001 -2.73212 ( -0.08973 4.00000)
|
|
3.10788 7.13154 9.48240 -0.00799 -0.00003 -2.73211 ( -0.08973 4.00000)
|
|
4.62605 8.02298 1.89353 0.01414 -0.00003 -2.80334 ( -0.08957 4.00000)
|
|
4.63810 8.02298 6.94843 -0.01410 0.00004 -2.80338 ( -0.08957 4.00000)
|
|
7.70030 0.89144 4.42750 0.00797 -0.00003 -2.73213 ( -0.08973 4.00000)
|
|
7.73995 4.45721 9.48240 -0.00800 0.00000 -2.73210 ( -0.08973 4.00000)
|
|
6.17007 10.69730 1.89353 0.01409 -0.00003 -2.80334 ( -0.08957 4.00000)
|
|
6.18213 0.00000 6.94843 -0.01412 -0.00000 -2.80336 ( -0.08957 4.00000)
|
|
6.15627 3.56576 4.42750 0.00802 -0.00002 -2.73212 ( -0.08973 4.00000)
|
|
6.19593 1.78289 9.48240 -0.00798 -0.00001 -2.73213 ( -0.08973 4.00000)
|
|
7.71410 2.67433 1.89353 0.01410 -0.00004 -2.80335 ( -0.08957 4.00000)
|
|
7.72615 2.67433 6.94843 -0.01415 0.00002 -2.80335 ( -0.08957 4.00000)
|
|
7.70030 6.24009 4.42750 0.00800 0.00000 -2.73216 ( -0.08973 4.00000)
|
|
7.73995 9.80586 9.48240 -0.00801 -0.00002 -2.73216 ( -0.08973 4.00000)
|
|
6.17007 5.34865 1.89353 0.01411 -0.00003 -2.80333 ( -0.08957 4.00000)
|
|
6.18213 5.34865 6.94843 -0.01411 0.00001 -2.80335 ( -0.08957 4.00000)
|
|
6.15627 8.91441 4.42750 0.00796 -0.00003 -2.73215 ( -0.08973 4.00000)
|
|
6.19593 7.13154 9.48240 -0.00803 0.00001 -2.73215 ( -0.08973 4.00000)
|
|
7.71410 8.02298 1.89353 0.01412 -0.00002 -2.80334 ( -0.08957 4.00000)
|
|
7.72615 8.02298 6.94843 -0.01408 -0.00000 -2.80335 ( -0.08957 4.00000)
|
|
10.78835 0.89144 4.42750 0.00800 -0.00002 -2.73214 ( -0.08973 4.00000)
|
|
10.82800 4.45721 9.48240 -0.00800 0.00003 -2.73213 ( -0.08973 4.00000)
|
|
9.25812 10.69730 1.89353 0.01411 0.00001 -2.80335 ( -0.08957 4.00000)
|
|
9.27018 0.00000 6.94843 -0.01409 0.00008 -2.80335 ( -0.08957 4.00000)
|
|
9.24432 3.56576 4.42750 0.00798 -0.00003 -2.73216 ( -0.08973 4.00000)
|
|
9.28398 1.78289 9.48240 -0.00800 0.00002 -2.73214 ( -0.08973 4.00000)
|
|
10.80215 2.67433 1.89353 0.01413 -0.00004 -2.80334 ( -0.08957 4.00000)
|
|
10.81420 2.67433 6.94843 -0.01408 0.00005 -2.80336 ( -0.08957 4.00000)
|
|
10.78835 6.24009 4.42750 0.00801 0.00001 -2.73211 ( -0.08973 4.00000)
|
|
10.82800 9.80586 9.48240 -0.00799 -0.00003 -2.73210 ( -0.08973 4.00000)
|
|
9.25812 5.34865 1.89353 0.01413 -0.00001 -2.80330 ( -0.08957 4.00000)
|
|
9.27018 5.34865 6.94843 -0.01413 -0.00000 -2.80337 ( -0.08957 4.00000)
|
|
9.24432 8.91441 4.42750 0.00801 0.00000 -2.73212 ( -0.08973 4.00000)
|
|
9.28398 7.13154 9.48240 -0.00800 -0.00005 -2.73213 ( -0.08973 4.00000)
|
|
10.80215 8.02298 1.89353 0.01406 0.00001 -2.80330 ( -0.08957 4.00000)
|
|
10.81420 8.02298 6.94843 -0.01412 0.00002 -2.80332 ( -0.08957 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): -0.00018 0.00007 0.08788
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007955 -0.004016 -0.000001
|
|
-0.004015 7.003451 -0.000009
|
|
-0.000004 0.000007 7.305848
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.007955 -0.004016 -0.000001
|
|
-0.004015 7.003451 -0.000009
|
|
-0.000004 0.000007 7.305848
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00074 0.00045 0.00064 0.00017 -0.10299 48.54304
|
|
y 0.00012 0.00012 0.00024 0.00005 48.55253 -0.10252
|
|
z 43.44397 43.46646 -81.59575 0.12413 0.00014 -0.00017
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00001 0.00001 0.00001 0.00000 -0.00124 0.58221
|
|
y 0.00000 0.00000 0.00000 0.00000 0.58232 -0.00123
|
|
z 0.52105 0.52132 -0.97863 0.00149 0.00000 -0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.66918 0.00305 0.00633
|
|
2 0.00306 2.66903 0.00014
|
|
3 -0.00607 0.00004 2.62907
|
|
ion 2
|
|
1 2.66920 0.00306 -0.00634
|
|
2 0.00305 2.66907 -0.00014
|
|
3 0.00606 -0.00004 2.62907
|
|
ion 3
|
|
1 2.67709 -0.00247 -0.00382
|
|
2 -0.00246 2.67670 -0.00000
|
|
3 -0.00854 0.00004 2.90777
|
|
ion 4
|
|
1 2.67708 -0.00246 0.00382
|
|
2 -0.00246 2.67671 0.00000
|
|
3 0.00852 -0.00008 2.90777
|
|
ion 5
|
|
1 2.66920 0.00304 0.00632
|
|
2 0.00305 2.66903 0.00015
|
|
3 -0.00606 0.00003 2.62909
|
|
ion 6
|
|
1 2.66918 0.00306 -0.00633
|
|
2 0.00306 2.66905 -0.00014
|
|
3 0.00606 -0.00002 2.62907
|
|
ion 7
|
|
1 2.67709 -0.00245 -0.00382
|
|
2 -0.00245 2.67671 -0.00002
|
|
3 -0.00853 0.00006 2.90776
|
|
ion 8
|
|
1 2.67708 -0.00246 0.00383
|
|
2 -0.00246 2.67671 0.00001
|
|
3 0.00851 -0.00006 2.90776
|
|
ion 9
|
|
1 2.66919 0.00306 0.00634
|
|
2 0.00304 2.66904 0.00014
|
|
3 -0.00605 0.00003 2.62908
|
|
ion 10
|
|
1 2.66919 0.00305 -0.00632
|
|
2 0.00304 2.66907 -0.00013
|
|
3 0.00606 -0.00003 2.62910
|
|
ion 11
|
|
1 2.67709 -0.00245 -0.00383
|
|
2 -0.00245 2.67669 0.00001
|
|
3 -0.00854 0.00007 2.90775
|
|
ion 12
|
|
1 2.67708 -0.00246 0.00383
|
|
2 -0.00246 2.67670 -0.00001
|
|
3 0.00853 -0.00005 2.90777
|
|
ion 13
|
|
1 2.66919 0.00305 0.00633
|
|
2 0.00306 2.66904 0.00013
|
|
3 -0.00605 0.00005 2.62908
|
|
ion 14
|
|
1 2.66918 0.00305 -0.00633
|
|
2 0.00305 2.66906 -0.00014
|
|
3 0.00608 -0.00002 2.62908
|
|
ion 15
|
|
1 2.67708 -0.00244 -0.00383
|
|
2 -0.00245 2.67670 0.00000
|
|
3 -0.00854 0.00007 2.90777
|
|
ion 16
|
|
1 2.67708 -0.00245 0.00381
|
|
2 -0.00246 2.67670 -0.00001
|
|
3 0.00852 -0.00003 2.90777
|
|
ion 17
|
|
1 2.66919 0.00306 0.00634
|
|
2 0.00306 2.66903 0.00013
|
|
3 -0.00607 0.00004 2.62909
|
|
ion 18
|
|
1 2.66920 0.00305 -0.00632
|
|
2 0.00306 2.66906 -0.00013
|
|
3 0.00607 -0.00002 2.62909
|
|
ion 19
|
|
1 2.67707 -0.00246 -0.00384
|
|
2 -0.00246 2.67671 -0.00002
|
|
3 -0.00853 0.00008 2.90774
|
|
ion 20
|
|
1 2.67708 -0.00245 0.00382
|
|
2 -0.00247 2.67670 -0.00001
|
|
3 0.00853 -0.00006 2.90777
|
|
ion 21
|
|
1 2.66920 0.00304 0.00633
|
|
2 0.00306 2.66903 0.00013
|
|
3 -0.00606 0.00004 2.62907
|
|
ion 22
|
|
1 2.66920 0.00304 -0.00633
|
|
2 0.00306 2.66906 -0.00013
|
|
3 0.00606 -0.00004 2.62909
|
|
ion 23
|
|
1 2.67708 -0.00246 -0.00383
|
|
2 -0.00246 2.67672 -0.00002
|
|
3 -0.00854 0.00007 2.90775
|
|
ion 24
|
|
1 2.67708 -0.00246 0.00382
|
|
2 -0.00245 2.67673 0.00000
|
|
3 0.00853 -0.00006 2.90776
|
|
ion 25
|
|
1 2.66919 0.00304 0.00632
|
|
2 0.00305 2.66903 0.00013
|
|
3 -0.00607 0.00004 2.62909
|
|
ion 26
|
|
1 2.66919 0.00305 -0.00634
|
|
2 0.00306 2.66906 -0.00014
|
|
3 0.00608 -0.00003 2.62907
|
|
ion 27
|
|
1 2.67709 -0.00243 -0.00382
|
|
2 -0.00245 2.67669 -0.00001
|
|
3 -0.00852 0.00008 2.90776
|
|
ion 28
|
|
1 2.67707 -0.00247 0.00384
|
|
2 -0.00246 2.67672 0.00002
|
|
3 0.00856 -0.00005 2.90777
|
|
ion 29
|
|
1 2.66919 0.00306 0.00634
|
|
2 0.00304 2.66902 0.00014
|
|
3 -0.00608 0.00004 2.62908
|
|
ion 30
|
|
1 2.66919 0.00304 -0.00634
|
|
2 0.00305 2.66905 -0.00013
|
|
3 0.00607 -0.00007 2.62909
|
|
ion 31
|
|
1 2.67708 -0.00244 -0.00383
|
|
2 -0.00245 2.67671 0.00000
|
|
3 -0.00853 0.00007 2.90777
|
|
ion 32
|
|
1 2.67707 -0.00247 0.00384
|
|
2 -0.00246 2.67671 -0.00000
|
|
3 0.00855 -0.00006 2.90776
|
|
ion 33
|
|
1 2.66919 0.00306 0.00634
|
|
2 0.00305 2.66904 0.00014
|
|
3 -0.00606 0.00005 2.62908
|
|
ion 34
|
|
1 2.66920 0.00304 -0.00632
|
|
2 0.00304 2.66907 -0.00013
|
|
3 0.00606 -0.00004 2.62907
|
|
ion 35
|
|
1 2.67708 -0.00244 -0.00383
|
|
2 -0.00244 2.67670 -0.00001
|
|
3 -0.00855 0.00006 2.90776
|
|
ion 36
|
|
1 2.67706 -0.00246 0.00385
|
|
2 -0.00245 2.67670 -0.00001
|
|
3 0.00853 -0.00006 2.90777
|
|
ion 37
|
|
1 2.66920 0.00305 0.00633
|
|
2 0.00306 2.66904 0.00015
|
|
3 -0.00606 0.00004 2.62907
|
|
ion 38
|
|
1 2.66919 0.00305 -0.00633
|
|
2 0.00304 2.66907 -0.00014
|
|
3 0.00607 -0.00004 2.62907
|
|
ion 39
|
|
1 2.67707 -0.00246 -0.00384
|
|
2 -0.00244 2.67671 0.00000
|
|
3 -0.00852 0.00005 2.90778
|
|
ion 40
|
|
1 2.67708 -0.00244 0.00384
|
|
2 -0.00246 2.67671 -0.00001
|
|
3 0.00853 -0.00005 2.90776
|
|
ion 41
|
|
1 2.66920 0.00306 0.00634
|
|
2 0.00303 2.66903 0.00014
|
|
3 -0.00607 0.00004 2.62907
|
|
ion 42
|
|
1 2.66918 0.00306 -0.00634
|
|
2 0.00306 2.66906 -0.00013
|
|
3 0.00606 -0.00002 2.62906
|
|
ion 43
|
|
1 2.67710 -0.00245 -0.00384
|
|
2 -0.00246 2.67669 -0.00000
|
|
3 -0.00854 0.00006 2.90778
|
|
ion 44
|
|
1 2.67708 -0.00246 0.00382
|
|
2 -0.00246 2.67670 0.00001
|
|
3 0.00852 -0.00005 2.90776
|
|
ion 45
|
|
1 2.66919 0.00305 0.00633
|
|
2 0.00305 2.66903 0.00014
|
|
3 -0.00608 0.00002 2.62909
|
|
ion 46
|
|
1 2.66920 0.00306 -0.00633
|
|
2 0.00307 2.66905 -0.00013
|
|
3 0.00606 -0.00003 2.62907
|
|
ion 47
|
|
1 2.67708 -0.00244 -0.00382
|
|
2 -0.00244 2.67671 -0.00002
|
|
3 -0.00852 0.00007 2.90777
|
|
ion 48
|
|
1 2.67709 -0.00246 0.00383
|
|
2 -0.00246 2.67672 0.00000
|
|
3 0.00853 -0.00007 2.90775
|
|
ion 49
|
|
1 2.66919 0.00305 0.00632
|
|
2 0.00305 2.66903 0.00013
|
|
3 -0.00606 0.00003 2.62909
|
|
ion 50
|
|
1 2.66917 0.00305 -0.00633
|
|
2 0.00306 2.66905 -0.00014
|
|
3 0.00608 -0.00004 2.62907
|
|
ion 51
|
|
1 2.67710 -0.00244 -0.00383
|
|
2 -0.00246 2.67669 0.00000
|
|
3 -0.00851 0.00008 2.90776
|
|
ion 52
|
|
1 2.67708 -0.00246 0.00384
|
|
2 -0.00246 2.67672 0.00002
|
|
3 0.00855 -0.00004 2.90777
|
|
ion 53
|
|
1 2.66918 0.00305 0.00636
|
|
2 0.00304 2.66903 0.00014
|
|
3 -0.00607 0.00003 2.62908
|
|
ion 54
|
|
1 2.66918 0.00305 -0.00633
|
|
2 0.00306 2.66904 -0.00013
|
|
3 0.00608 -0.00004 2.62908
|
|
ion 55
|
|
1 2.67707 -0.00245 -0.00382
|
|
2 -0.00245 2.67670 0.00001
|
|
3 -0.00852 0.00006 2.90777
|
|
ion 56
|
|
1 2.67707 -0.00246 0.00383
|
|
2 -0.00246 2.67671 -0.00000
|
|
3 0.00854 -0.00005 2.90777
|
|
ion 57
|
|
1 2.66920 0.00306 0.00634
|
|
2 0.00306 2.66904 0.00013
|
|
3 -0.00607 0.00004 2.62909
|
|
ion 58
|
|
1 2.66920 0.00304 -0.00633
|
|
2 0.00304 2.66907 -0.00013
|
|
3 0.00607 -0.00003 2.62909
|
|
ion 59
|
|
1 2.67707 -0.00246 -0.00384
|
|
2 -0.00246 2.67672 -0.00003
|
|
3 -0.00853 0.00008 2.90775
|
|
ion 60
|
|
1 2.67708 -0.00246 0.00383
|
|
2 -0.00246 2.67671 -0.00002
|
|
3 0.00854 -0.00005 2.90777
|
|
ion 61
|
|
1 2.66920 0.00304 0.00633
|
|
2 0.00306 2.66902 0.00014
|
|
3 -0.00606 0.00003 2.62906
|
|
ion 62
|
|
1 2.66919 0.00303 -0.00633
|
|
2 0.00306 2.66906 -0.00011
|
|
3 0.00607 -0.00005 2.62910
|
|
ion 63
|
|
1 2.67708 -0.00245 -0.00384
|
|
2 -0.00246 2.67672 -0.00002
|
|
3 -0.00854 0.00008 2.90776
|
|
ion 64
|
|
1 2.67709 -0.00244 0.00383
|
|
2 -0.00246 2.67672 -0.00001
|
|
3 0.00853 -0.00005 2.90777
|
|
ion 65
|
|
1 -2.69536 0.00054 -0.00531
|
|
2 0.00055 -2.69527 -0.00006
|
|
3 0.00798 -0.00002 -2.73286
|
|
ion 66
|
|
1 -2.69539 0.00054 0.00529
|
|
2 0.00054 -2.69530 0.00007
|
|
3 -0.00798 -0.00006 -2.73285
|
|
ion 67
|
|
1 -2.65090 -0.00114 0.00024
|
|
2 -0.00113 -2.65051 -0.00009
|
|
3 0.01411 -0.00003 -2.80404
|
|
ion 68
|
|
1 -2.65092 -0.00115 -0.00025
|
|
2 -0.00112 -2.65048 0.00009
|
|
3 -0.01412 -0.00000 -2.80401
|
|
ion 69
|
|
1 -2.69536 0.00054 -0.00529
|
|
2 0.00053 -2.69527 -0.00004
|
|
3 0.00800 -0.00001 -2.73284
|
|
ion 70
|
|
1 -2.69536 0.00054 0.00529
|
|
2 0.00052 -2.69528 0.00007
|
|
3 -0.00800 -0.00001 -2.73285
|
|
ion 71
|
|
1 -2.65091 -0.00115 0.00023
|
|
2 -0.00114 -2.65050 -0.00009
|
|
3 0.01412 -0.00001 -2.80403
|
|
ion 72
|
|
1 -2.65091 -0.00114 -0.00026
|
|
2 -0.00114 -2.65050 0.00006
|
|
3 -0.01411 0.00001 -2.80404
|
|
ion 73
|
|
1 -2.69536 0.00056 -0.00531
|
|
2 0.00052 -2.69527 -0.00004
|
|
3 0.00799 -0.00003 -2.73282
|
|
ion 74
|
|
1 -2.69537 0.00058 0.00532
|
|
2 0.00055 -2.69525 0.00005
|
|
3 -0.00801 0.00001 -2.73280
|
|
ion 75
|
|
1 -2.65091 -0.00113 0.00024
|
|
2 -0.00113 -2.65047 -0.00010
|
|
3 0.01410 -0.00001 -2.80405
|
|
ion 76
|
|
1 -2.65091 -0.00114 -0.00024
|
|
2 -0.00115 -2.65053 0.00010
|
|
3 -0.01413 0.00001 -2.80401
|
|
ion 77
|
|
1 -2.69535 0.00053 -0.00530
|
|
2 0.00053 -2.69527 -0.00005
|
|
3 0.00800 -0.00001 -2.73280
|
|
ion 78
|
|
1 -2.69537 0.00059 0.00530
|
|
2 0.00055 -2.69526 0.00005
|
|
3 -0.00799 0.00003 -2.73278
|
|
ion 79
|
|
1 -2.65090 -0.00115 0.00025
|
|
2 -0.00115 -2.65048 -0.00009
|
|
3 0.01412 -0.00001 -2.80402
|
|
ion 80
|
|
1 -2.65090 -0.00114 -0.00021
|
|
2 -0.00114 -2.65048 0.00008
|
|
3 -0.01413 0.00003 -2.80400
|
|
ion 81
|
|
1 -2.69537 0.00055 -0.00530
|
|
2 0.00053 -2.69528 -0.00005
|
|
3 0.00801 -0.00002 -2.73281
|
|
ion 82
|
|
1 -2.69535 0.00052 0.00530
|
|
2 0.00054 -2.69528 0.00005
|
|
3 -0.00800 -0.00003 -2.73283
|
|
ion 83
|
|
1 -2.65091 -0.00116 0.00025
|
|
2 -0.00114 -2.65046 -0.00009
|
|
3 0.01413 0.00000 -2.80399
|
|
ion 84
|
|
1 -2.65091 -0.00112 -0.00024
|
|
2 -0.00111 -2.65048 0.00010
|
|
3 -0.01414 0.00004 -2.80404
|
|
ion 85
|
|
1 -2.69536 0.00053 -0.00530
|
|
2 0.00054 -2.69525 -0.00004
|
|
3 0.00800 0.00001 -2.73278
|
|
ion 86
|
|
1 -2.69535 0.00053 0.00530
|
|
2 0.00055 -2.69527 0.00006
|
|
3 -0.00802 -0.00004 -2.73277
|
|
ion 87
|
|
1 -2.65091 -0.00115 0.00025
|
|
2 -0.00114 -2.65049 -0.00008
|
|
3 0.01410 0.00002 -2.80402
|
|
ion 88
|
|
1 -2.65088 -0.00114 -0.00023
|
|
2 -0.00111 -2.65046 0.00008
|
|
3 -0.01410 0.00002 -2.80400
|
|
ion 89
|
|
1 -2.69535 0.00054 -0.00530
|
|
2 0.00056 -2.69526 -0.00005
|
|
3 0.00800 -0.00003 -2.73283
|
|
ion 90
|
|
1 -2.69540 0.00054 0.00528
|
|
2 0.00055 -2.69528 0.00004
|
|
3 -0.00800 0.00002 -2.73283
|
|
ion 91
|
|
1 -2.65091 -0.00114 0.00025
|
|
2 -0.00112 -2.65047 -0.00009
|
|
3 0.01410 -0.00001 -2.80401
|
|
ion 92
|
|
1 -2.65091 -0.00114 -0.00025
|
|
2 -0.00114 -2.65047 0.00006
|
|
3 -0.01411 0.00008 -2.80402
|
|
ion 93
|
|
1 -2.69537 0.00056 -0.00530
|
|
2 0.00053 -2.69528 -0.00004
|
|
3 0.00798 -0.00001 -2.73281
|
|
ion 94
|
|
1 -2.69539 0.00053 0.00530
|
|
2 0.00053 -2.69527 0.00006
|
|
3 -0.00799 -0.00003 -2.73280
|
|
ion 95
|
|
1 -2.65091 -0.00113 0.00023
|
|
2 -0.00114 -2.65048 -0.00009
|
|
3 0.01414 -0.00003 -2.80402
|
|
ion 96
|
|
1 -2.65092 -0.00114 -0.00027
|
|
2 -0.00115 -2.65050 0.00007
|
|
3 -0.01410 0.00004 -2.80406
|
|
ion 97
|
|
1 -2.69536 0.00055 -0.00530
|
|
2 0.00053 -2.69528 -0.00004
|
|
3 0.00797 -0.00003 -2.73282
|
|
ion 98
|
|
1 -2.69536 0.00057 0.00530
|
|
2 0.00055 -2.69526 0.00008
|
|
3 -0.00800 0.00000 -2.73279
|
|
ion 99
|
|
1 -2.65091 -0.00114 0.00026
|
|
2 -0.00113 -2.65048 -0.00010
|
|
3 0.01410 -0.00004 -2.80403
|
|
ion 100
|
|
1 -2.65090 -0.00115 -0.00025
|
|
2 -0.00116 -2.65051 0.00007
|
|
3 -0.01412 -0.00000 -2.80405
|
|
ion 101
|
|
1 -2.69534 0.00054 -0.00530
|
|
2 0.00053 -2.69529 -0.00003
|
|
3 0.00802 -0.00002 -2.73281
|
|
ion 102
|
|
1 -2.69536 0.00056 0.00530
|
|
2 0.00055 -2.69528 0.00004
|
|
3 -0.00798 -0.00001 -2.73282
|
|
ion 103
|
|
1 -2.65091 -0.00115 0.00027
|
|
2 -0.00113 -2.65047 -0.00008
|
|
3 0.01410 -0.00004 -2.80404
|
|
ion 104
|
|
1 -2.65090 -0.00114 -0.00022
|
|
2 -0.00113 -2.65048 0.00009
|
|
3 -0.01414 0.00002 -2.80403
|
|
ion 105
|
|
1 -2.69536 0.00055 -0.00531
|
|
2 0.00053 -2.69527 -0.00006
|
|
3 0.00800 0.00000 -2.73285
|
|
ion 106
|
|
1 -2.69539 0.00054 0.00533
|
|
2 0.00054 -2.69528 0.00004
|
|
3 -0.00801 -0.00002 -2.73284
|
|
ion 107
|
|
1 -2.65091 -0.00115 0.00023
|
|
2 -0.00114 -2.65048 -0.00008
|
|
3 0.01412 -0.00003 -2.80402
|
|
ion 108
|
|
1 -2.65091 -0.00114 -0.00025
|
|
2 -0.00112 -2.65047 0.00009
|
|
3 -0.01410 0.00001 -2.80403
|
|
ion 109
|
|
1 -2.69535 0.00056 -0.00530
|
|
2 0.00053 -2.69525 -0.00006
|
|
3 0.00797 -0.00003 -2.73283
|
|
ion 110
|
|
1 -2.69537 0.00052 0.00531
|
|
2 0.00054 -2.69527 0.00003
|
|
3 -0.00802 0.00001 -2.73284
|
|
ion 111
|
|
1 -2.65090 -0.00115 0.00024
|
|
2 -0.00113 -2.65049 -0.00007
|
|
3 0.01412 -0.00002 -2.80402
|
|
ion 112
|
|
1 -2.65091 -0.00112 -0.00025
|
|
2 -0.00117 -2.65050 0.00007
|
|
3 -0.01408 -0.00000 -2.80404
|
|
ion 113
|
|
1 -2.69537 0.00055 -0.00531
|
|
2 0.00054 -2.69526 -0.00004
|
|
3 0.00800 -0.00002 -2.73283
|
|
ion 114
|
|
1 -2.69539 0.00055 0.00530
|
|
2 0.00055 -2.69524 0.00002
|
|
3 -0.00800 0.00003 -2.73282
|
|
ion 115
|
|
1 -2.65091 -0.00113 0.00022
|
|
2 -0.00112 -2.65048 -0.00008
|
|
3 0.01411 0.00000 -2.80404
|
|
ion 116
|
|
1 -2.65091 -0.00113 -0.00025
|
|
2 -0.00115 -2.65048 0.00008
|
|
3 -0.01409 0.00008 -2.80403
|
|
ion 117
|
|
1 -2.69537 0.00057 -0.00532
|
|
2 0.00054 -2.69527 -0.00004
|
|
3 0.00798 -0.00003 -2.73284
|
|
ion 118
|
|
1 -2.69537 0.00054 0.00529
|
|
2 0.00053 -2.69527 0.00007
|
|
3 -0.00799 0.00002 -2.73282
|
|
ion 119
|
|
1 -2.65091 -0.00115 0.00023
|
|
2 -0.00114 -2.65047 -0.00009
|
|
3 0.01413 -0.00004 -2.80402
|
|
ion 120
|
|
1 -2.65092 -0.00114 -0.00025
|
|
2 -0.00115 -2.65050 0.00010
|
|
3 -0.01408 0.00005 -2.80404
|
|
ion 121
|
|
1 -2.69536 0.00054 -0.00529
|
|
2 0.00054 -2.69526 -0.00007
|
|
3 0.00801 0.00001 -2.73280
|
|
ion 122
|
|
1 -2.69537 0.00053 0.00528
|
|
2 0.00056 -2.69527 0.00007
|
|
3 -0.00799 -0.00003 -2.73279
|
|
ion 123
|
|
1 -2.65091 -0.00115 0.00027
|
|
2 -0.00113 -2.65049 -0.00009
|
|
3 0.01413 -0.00001 -2.80399
|
|
ion 124
|
|
1 -2.65091 -0.00113 -0.00024
|
|
2 -0.00110 -2.65048 0.00010
|
|
3 -0.01413 -0.00000 -2.80406
|
|
ion 125
|
|
1 -2.69535 0.00053 -0.00529
|
|
2 0.00056 -2.69524 -0.00002
|
|
3 0.00802 0.00000 -2.73280
|
|
ion 126
|
|
1 -2.69535 0.00050 0.00528
|
|
2 0.00054 -2.69528 0.00008
|
|
3 -0.00799 -0.00005 -2.73282
|
|
ion 127
|
|
1 -2.65090 -0.00114 0.00026
|
|
2 -0.00114 -2.65048 -0.00010
|
|
3 0.01406 0.00001 -2.80399
|
|
ion 128
|
|
1 -2.65089 -0.00113 -0.00024
|
|
2 -0.00113 -2.65047 0.00009
|
|
3 -0.01411 0.00002 -2.80401
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 9197.7721: real time 9218.6216
|
|
4ORBIT: cpu time 0.0000: real time 0.0000
|
|
|
|
total amount of memory used by VASP MPI-rank0 220748. kBytes
|
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=======================================================================
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base : 30000. kBytes
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nonl-proj : 93327. kBytes
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fftplans : 5705. kBytes
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grid : 23210. kBytes
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one-center: 393. kBytes
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wavefun : 68113. kBytes
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General timing and accounting informations for this job:
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========================================================
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Total CPU time used (sec): 9210.882
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User time (sec): 9159.609
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System time (sec): 51.274
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Elapsed time (sec): 9232.070
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Maximum memory used (kb): 638300.
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Average memory used (kb): N/A
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Minor page faults: 1522729
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Major page faults: 2
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Voluntary context switches: 12628
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