11036 lines
448 KiBLFS
Plaintext
11036 lines
448 KiBLFS
Plaintext
vasp.6.4.0 14Feb23 (build May 21 2023 20:53:40) complex
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executed on LinuxIFC date 2024.12.04 18:16:08
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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 0.126 0.083 0.250- 83 1.87 71 1.89 65 1.90 67 1.91 19 3.09 5 3.09 21 3.09 13 3.09
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17 3.09 49 3.09 29 3.09 20 3.09 8 3.09 4 3.09 7 3.09 3 3.10
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2 0.124 0.417 0.750- 76 1.87 72 1.89 66 1.90 92 1.91 12 3.09 22 3.09 30 3.09 6 3.09
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14 3.09 18 3.09 50 3.09 11 3.09 7 3.09 27 3.09 8 3.09 28 3.10
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3 0.999 1.000 1.000- 122 1.87 70 1.89 67 1.90 74 1.91 49 3.09 63 3.09 55 3.09 51 3.09
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15 3.09 7 3.09 19 3.09 10 3.09 6 3.09 58 3.09 13 3.09 1 3.10
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4 0.001 0.000 0.500- 65 1.87 77 1.89 68 1.90 113 1.91 10 3.09 8 3.09 16 3.09 20 3.09
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56 3.09 64 3.09 52 3.09 49 3.09 13 3.09 1 3.09 6 3.09 58 3.10
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5 0.001 0.333 0.250- 71 1.87 75 1.89 69 1.90 119 1.91 7 3.09 1 3.09 49 3.09 9 3.09
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21 3.09 57 3.09 53 3.09 8 3.09 12 3.09 56 3.09 11 3.09 55 3.10
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6 0.999 0.167 0.750- 120 1.87 68 1.89 70 1.90 72 1.91 56 3.09 50 3.09 58 3.09 54 3.09
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2 3.09 10 3.09 22 3.09 55 3.09 3 3.09 7 3.09 4 3.09 8 3.10
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7 0.124 0.250 1.000- 70 1.87 66 1.89 71 1.90 86 1.91 5 3.09 27 3.09 19 3.09 11 3.09
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3 3.09 23 3.09 55 3.09 22 3.09 2 3.09 6 3.09 1 3.09 21 3.10
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8 0.126 0.250 0.500- 85 1.87 65 1.89 72 1.90 69 1.91 22 3.09 4 3.09 12 3.09 20 3.09
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28 3.09 24 3.09 56 3.09 5 3.09 1 3.09 21 3.09 2 3.09 6 3.10
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9 0.126 0.583 0.250- 91 1.87 79 1.89 73 1.90 75 1.91 27 3.09 13 3.09 5 3.09 21 3.09
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29 3.09 25 3.09 57 3.09 28 3.09 16 3.09 12 3.09 15 3.09 11 3.10
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10 0.124 0.917 0.750- 68 1.87 80 1.89 74 1.90 84 1.91 4 3.09 22 3.09 30 3.09 6 3.09
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14 3.09 26 3.09 58 3.09 3 3.09 15 3.09 19 3.09 16 3.09 20 3.10
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11 0.999 0.500 1.000- 114 1.87 78 1.89 75 1.90 66 1.91 57 3.09 55 3.09 63 3.09 59 3.09
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7 3.09 15 3.09 27 3.09 2 3.09 14 3.09 50 3.09 5 3.09 9 3.10
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12 0.001 0.500 0.500- 73 1.87 69 1.89 76 1.90 121 1.91 2 3.09 8 3.09 16 3.09 28 3.09
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56 3.09 64 3.09 60 3.09 57 3.09 5 3.09 9 3.09 14 3.09 50 3.10
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13 0.001 0.833 0.250- 79 1.87 67 1.89 77 1.90 127 1.91 15 3.09 9 3.09 29 3.09 57 3.09
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1 3.09 49 3.09 61 3.09 16 3.09 4 3.09 64 3.09 3 3.09 63 3.10
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14 0.999 0.667 0.750- 128 1.87 76 1.89 78 1.90 80 1.91 64 3.09 58 3.09 50 3.09 62 3.09
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2 3.09 10 3.09 30 3.09 63 3.09 11 3.09 15 3.09 12 3.09 16 3.10
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15 0.124 0.750 1.000- 78 1.87 74 1.89 79 1.90 94 1.91 13 3.09 19 3.09 27 3.09 3 3.09
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11 3.09 31 3.09 63 3.09 30 3.09 10 3.09 14 3.09 9 3.09 29 3.10
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16 0.126 0.750 0.500- 93 1.87 73 1.89 80 1.90 77 1.91 30 3.09 12 3.09 4 3.09 28 3.09
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20 3.09 32 3.09 64 3.09 13 3.09 9 3.09 29 3.09 10 3.09 14 3.10
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17 0.376 0.083 0.250- 99 1.87 87 1.89 81 1.90 83 1.91 35 3.09 21 3.09 37 3.09 1 3.09
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33 3.09 29 3.09 45 3.09 36 3.09 24 3.09 20 3.09 23 3.09 19 3.10
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18 0.374 0.417 0.750- 92 1.87 88 1.89 82 1.90 108 1.91 28 3.09 22 3.09 30 3.09 38 3.09
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46 3.09 2 3.09 34 3.09 27 3.09 23 3.09 43 3.09 24 3.09 44 3.10
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19 0.249 1.000 1.000- 74 1.87 86 1.89 83 1.90 90 1.91 1 3.09 15 3.09 31 3.09 23 3.09
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7 3.09 35 3.09 3 3.09 26 3.09 22 3.09 10 3.09 29 3.09 17 3.10
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20 0.251 0.000 0.500- 81 1.87 93 1.89 84 1.90 65 1.91 26 3.09 24 3.09 8 3.09 4 3.09
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16 3.09 32 3.09 36 3.09 1 3.09 29 3.09 17 3.09 22 3.09 10 3.10
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21 0.251 0.333 0.250- 87 1.87 91 1.89 85 1.90 71 1.91 23 3.09 17 3.09 1 3.09 9 3.09
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25 3.09 5 3.09 37 3.09 24 3.09 28 3.09 8 3.09 27 3.09 7 3.10
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22 0.249 0.167 0.750- 72 1.87 84 1.89 86 1.90 88 1.91 8 3.09 2 3.09 10 3.09 18 3.09
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26 3.09 38 3.09 6 3.09 7 3.09 19 3.09 23 3.09 20 3.09 24 3.10
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23 0.374 0.250 1.000- 86 1.87 82 1.89 87 1.90 102 1.91 21 3.09 27 3.09 43 3.09 35 3.09
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19 3.09 39 3.09 7 3.09 38 3.09 18 3.09 22 3.09 17 3.09 37 3.10
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24 0.376 0.250 0.500- 101 1.87 81 1.89 88 1.90 85 1.91 38 3.09 36 3.09 20 3.09 28 3.09
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44 3.09 40 3.09 8 3.09 21 3.09 17 3.09 37 3.09 18 3.09 22 3.10
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25 0.376 0.583 0.250- 107 1.87 95 1.89 89 1.90 91 1.91 43 3.09 29 3.09 37 3.09 21 3.09
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45 3.09 9 3.09 41 3.09 44 3.09 32 3.09 28 3.09 31 3.09 27 3.10
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26 0.374 0.917 0.750- 84 1.87 96 1.89 90 1.90 100 1.91 20 3.09 22 3.09 30 3.09 38 3.09
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46 3.09 42 3.09 10 3.09 19 3.09 31 3.09 35 3.09 32 3.09 36 3.10
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27 0.249 0.500 1.000- 66 1.87 94 1.89 91 1.90 82 1.91 9 3.09 7 3.09 15 3.09 23 3.09
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31 3.09 43 3.09 11 3.09 18 3.09 30 3.09 2 3.09 21 3.09 25 3.10
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28 0.251 0.500 0.500- 89 1.87 85 1.89 92 1.90 73 1.91 18 3.09 16 3.09 8 3.09 24 3.09
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32 3.09 12 3.09 44 3.09 9 3.09 21 3.09 25 3.09 30 3.09 2 3.10
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29 0.251 0.833 0.250- 95 1.87 83 1.89 93 1.90 79 1.91 31 3.09 25 3.09 9 3.09 13 3.09
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45 3.09 17 3.09 1 3.09 32 3.09 20 3.09 16 3.09 19 3.09 15 3.10
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30 0.249 0.667 0.750- 80 1.87 92 1.89 94 1.90 96 1.91 16 3.09 10 3.09 2 3.09 18 3.09
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26 3.09 46 3.09 14 3.09 15 3.09 27 3.09 31 3.09 28 3.09 32 3.10
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31 0.374 0.750 1.000- 94 1.87 90 1.89 95 1.90 110 1.91 29 3.09 19 3.09 35 3.09 27 3.09
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43 3.09 15 3.09 47 3.09 46 3.09 26 3.09 30 3.09 25 3.09 45 3.10
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32 0.376 0.750 0.500- 109 1.87 89 1.89 96 1.90 93 1.91 46 3.09 44 3.09 28 3.09 20 3.09
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36 3.09 16 3.09 48 3.09 29 3.09 25 3.09 45 3.09 26 3.09 30 3.10
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33 0.626 0.083 0.250- 115 1.87 103 1.89 97 1.90 99 1.91 51 3.09 37 3.09 53 3.09 17 3.09
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49 3.09 45 3.09 61 3.09 52 3.09 40 3.09 36 3.09 39 3.09 35 3.10
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34 0.624 0.417 0.750- 108 1.87 104 1.89 98 1.90 124 1.91 44 3.09 38 3.09 46 3.09 54 3.09
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62 3.09 18 3.09 50 3.09 43 3.09 39 3.09 59 3.09 40 3.09 60 3.10
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35 0.499 1.000 1.000- 90 1.87 102 1.89 99 1.90 106 1.91 17 3.09 31 3.09 47 3.09 39 3.09
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23 3.09 19 3.09 51 3.09 42 3.09 38 3.09 26 3.09 45 3.09 33 3.10
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36 0.501 0.000 0.500- 97 1.87 109 1.89 100 1.90 81 1.91 42 3.09 40 3.09 24 3.09 32 3.09
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48 3.09 20 3.09 52 3.09 17 3.09 45 3.09 33 3.09 38 3.09 26 3.10
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37 0.501 0.333 0.250- 103 1.87 107 1.89 101 1.90 87 1.91 39 3.09 33 3.09 17 3.09 25 3.09
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41 3.09 21 3.09 53 3.09 40 3.09 44 3.09 24 3.09 43 3.09 23 3.10
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38 0.499 0.167 0.750- 88 1.87 100 1.89 102 1.90 104 1.91 24 3.09 18 3.09 26 3.09 34 3.09
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42 3.09 22 3.09 54 3.09 23 3.09 35 3.09 39 3.09 36 3.09 40 3.10
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39 0.624 0.250 1.000- 102 1.87 98 1.89 103 1.90 118 1.91 37 3.09 43 3.09 59 3.09 51 3.09
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35 3.09 55 3.09 23 3.09 54 3.09 34 3.09 38 3.09 33 3.09 53 3.10
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40 0.626 0.250 0.500- 117 1.87 97 1.89 104 1.90 101 1.91 54 3.09 52 3.09 36 3.09 44 3.09
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60 3.09 56 3.09 24 3.09 37 3.09 33 3.09 53 3.09 34 3.09 38 3.10
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41 0.626 0.583 0.250- 123 1.87 111 1.89 105 1.90 107 1.91 59 3.09 45 3.09 53 3.09 37 3.09
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61 3.09 25 3.09 57 3.09 60 3.09 48 3.09 44 3.09 47 3.09 43 3.10
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42 0.624 0.917 0.750- 100 1.87 112 1.89 106 1.90 116 1.91 36 3.09 38 3.09 46 3.09 54 3.09
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62 3.09 58 3.09 26 3.09 35 3.09 47 3.09 51 3.09 48 3.09 52 3.10
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43 0.499 0.500 1.000- 82 1.87 110 1.89 107 1.90 98 1.91 25 3.09 23 3.09 31 3.09 39 3.09
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47 3.09 27 3.09 59 3.09 34 3.09 46 3.09 18 3.09 37 3.09 41 3.10
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44 0.501 0.500 0.500- 105 1.87 101 1.89 108 1.90 89 1.91 34 3.09 32 3.09 24 3.09 40 3.09
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48 3.09 28 3.09 60 3.09 25 3.09 37 3.09 41 3.09 46 3.09 18 3.10
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45 0.501 0.833 0.250- 111 1.87 99 1.89 109 1.90 95 1.91 47 3.09 41 3.09 25 3.09 29 3.09
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61 3.09 33 3.09 17 3.09 48 3.09 36 3.09 32 3.09 35 3.09 31 3.10
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46 0.499 0.667 0.750- 96 1.87 108 1.89 110 1.90 112 1.91 32 3.09 26 3.09 18 3.09 34 3.09
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42 3.09 30 3.09 62 3.09 31 3.09 43 3.09 47 3.09 44 3.09 48 3.10
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47 0.624 0.750 1.000- 110 1.87 106 1.89 111 1.90 126 1.91 45 3.09 35 3.09 51 3.09 43 3.09
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59 3.09 31 3.09 63 3.09 62 3.09 42 3.09 46 3.09 41 3.09 61 3.10
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48 0.626 0.750 0.500- 125 1.87 105 1.89 112 1.90 109 1.91 62 3.09 60 3.09 44 3.09 36 3.09
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52 3.09 32 3.09 64 3.09 45 3.09 41 3.09 61 3.09 42 3.09 46 3.10
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49 0.876 0.083 0.250- 67 1.87 119 1.89 113 1.90 115 1.91 3 3.09 53 3.09 5 3.09 33 3.09
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1 3.09 61 3.09 13 3.09 4 3.09 56 3.09 52 3.09 55 3.09 51 3.10
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50 0.874 0.417 0.750- 124 1.87 120 1.89 114 1.90 76 1.91 60 3.09 14 3.09 6 3.09 54 3.09
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62 3.09 34 3.09 2 3.09 59 3.09 55 3.09 11 3.09 56 3.09 12 3.10
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51 0.749 1.000 1.000- 106 1.87 118 1.89 115 1.90 122 1.91 33 3.09 47 3.09 63 3.09 3 3.09
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55 3.09 39 3.09 35 3.09 58 3.09 54 3.09 42 3.09 61 3.09 49 3.10
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52 0.751 0.000 0.500- 113 1.87 125 1.89 116 1.90 97 1.91 58 3.09 56 3.09 40 3.09 48 3.09
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64 3.09 36 3.09 4 3.09 33 3.09 61 3.09 49 3.09 54 3.09 42 3.10
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53 0.751 0.333 0.250- 119 1.87 123 1.89 117 1.90 103 1.91 55 3.09 49 3.09 33 3.09 41 3.09
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57 3.09 37 3.09 5 3.09 56 3.09 60 3.09 40 3.09 59 3.09 39 3.10
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54 0.749 0.167 0.750- 104 1.87 116 1.89 118 1.90 120 1.91 40 3.09 34 3.09 42 3.09 50 3.09
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58 3.09 6 3.09 38 3.09 39 3.09 51 3.09 55 3.09 52 3.09 56 3.10
|
|
55 0.874 0.250 1.000- 118 1.87 114 1.89 119 1.90 70 1.91 53 3.09 11 3.09 3 3.09 59 3.09
|
|
51 3.09 39 3.09 7 3.09 6 3.09 50 3.09 54 3.09 49 3.09 5 3.10
|
|
56 0.876 0.250 0.500- 69 1.87 113 1.89 120 1.90 117 1.91 6 3.09 52 3.09 60 3.09 4 3.09
|
|
12 3.09 8 3.09 40 3.09 53 3.09 49 3.09 5 3.09 50 3.09 54 3.10
|
|
57 0.876 0.583 0.250- 75 1.87 127 1.89 121 1.90 123 1.91 11 3.09 53 3.09 61 3.09 5 3.09
|
|
13 3.09 9 3.09 41 3.09 12 3.09 64 3.09 60 3.09 63 3.09 59 3.10
|
|
58 0.874 0.917 0.750- 116 1.87 128 1.89 122 1.90 68 1.91 52 3.09 14 3.09 6 3.09 54 3.09
|
|
62 3.09 42 3.09 10 3.09 51 3.09 63 3.09 3 3.09 64 3.09 4 3.10
|
|
59 0.749 0.500 1.000- 98 1.87 126 1.89 123 1.90 114 1.91 41 3.09 39 3.09 47 3.09 55 3.09
|
|
63 3.09 11 3.09 43 3.09 50 3.09 62 3.09 34 3.09 53 3.09 57 3.10
|
|
60 0.751 0.500 0.500- 121 1.87 117 1.89 124 1.90 105 1.91 50 3.09 48 3.09 40 3.09 56 3.09
|
|
64 3.09 44 3.09 12 3.09 41 3.09 53 3.09 57 3.09 62 3.09 34 3.10
|
|
61 0.751 0.833 0.250- 127 1.87 115 1.89 125 1.90 111 1.91 63 3.09 57 3.09 41 3.09 45 3.09
|
|
33 3.09 49 3.09 13 3.09 64 3.09 52 3.09 48 3.09 51 3.09 47 3.10
|
|
62 0.749 0.667 0.750- 112 1.87 124 1.89 126 1.90 128 1.91 48 3.09 42 3.09 34 3.09 50 3.09
|
|
58 3.09 14 3.09 46 3.09 47 3.09 59 3.09 63 3.09 60 3.09 64 3.10
|
|
63 0.874 0.750 1.000- 126 1.87 122 1.89 127 1.90 78 1.91 61 3.09 3 3.09 11 3.09 51 3.09
|
|
59 3.09 47 3.09 15 3.09 14 3.09 58 3.09 62 3.09 57 3.09 13 3.10
|
|
64 0.876 0.750 0.500- 77 1.87 121 1.89 128 1.90 125 1.91 14 3.09 60 3.09 52 3.09 12 3.09
|
|
4 3.09 16 3.09 48 3.09 61 3.09 57 3.09 13 3.09 58 3.09 62 3.10
|
|
65 0.123 0.083 0.438- 4 1.87 8 1.89 1 1.90 20 1.91
|
|
66 0.127 0.417 0.938- 27 1.87 7 1.89 2 1.90 11 1.91
|
|
67 0.999 1.000 0.187- 49 1.87 13 1.89 3 1.90 1 1.91
|
|
68 0.001 0.000 0.687- 10 1.87 6 1.89 4 1.90 58 1.91
|
|
69 0.998 0.333 0.438- 56 1.87 12 1.89 5 1.90 8 1.91
|
|
70 0.002 0.167 0.938- 7 1.87 3 1.89 6 1.90 55 1.91
|
|
71 0.124 0.250 0.187- 5 1.87 1 1.89 7 1.90 21 1.91
|
|
72 0.126 0.250 0.687- 22 1.87 2 1.89 8 1.90 6 1.91
|
|
73 0.123 0.583 0.438- 12 1.87 16 1.89 9 1.90 28 1.91
|
|
74 0.127 0.917 0.938- 19 1.87 15 1.89 10 1.90 3 1.91
|
|
75 0.999 0.500 0.187- 57 1.87 5 1.89 11 1.90 9 1.91
|
|
76 0.001 0.500 0.687- 2 1.87 14 1.89 12 1.90 50 1.91
|
|
77 0.998 0.833 0.438- 64 1.87 4 1.89 13 1.90 16 1.91
|
|
78 0.002 0.667 0.938- 15 1.87 11 1.89 14 1.90 63 1.91
|
|
79 0.124 0.750 0.187- 13 1.87 9 1.89 15 1.90 29 1.91
|
|
80 0.126 0.750 0.687- 30 1.87 10 1.89 16 1.90 14 1.91
|
|
81 0.373 0.083 0.438- 20 1.87 24 1.89 17 1.90 36 1.91
|
|
82 0.377 0.417 0.938- 43 1.87 23 1.89 18 1.90 27 1.91
|
|
83 0.249 1.000 0.187- 1 1.87 29 1.89 19 1.90 17 1.91
|
|
84 0.251 0.000 0.687- 26 1.87 22 1.89 20 1.90 10 1.91
|
|
85 0.248 0.333 0.438- 8 1.87 28 1.89 21 1.90 24 1.91
|
|
86 0.252 0.167 0.938- 23 1.87 19 1.89 22 1.90 7 1.91
|
|
87 0.374 0.250 0.187- 21 1.87 17 1.89 23 1.90 37 1.91
|
|
88 0.376 0.250 0.687- 38 1.87 18 1.89 24 1.90 22 1.91
|
|
89 0.373 0.583 0.438- 28 1.87 32 1.89 25 1.90 44 1.91
|
|
90 0.377 0.917 0.938- 35 1.87 31 1.89 26 1.90 19 1.91
|
|
91 0.249 0.500 0.187- 9 1.87 21 1.89 27 1.90 25 1.91
|
|
92 0.251 0.500 0.687- 18 1.87 30 1.89 28 1.90 2 1.91
|
|
93 0.248 0.833 0.438- 16 1.87 20 1.89 29 1.90 32 1.91
|
|
94 0.252 0.667 0.938- 31 1.87 27 1.89 30 1.90 15 1.91
|
|
95 0.374 0.750 0.187- 29 1.87 25 1.89 31 1.90 45 1.91
|
|
96 0.376 0.750 0.687- 46 1.87 26 1.89 32 1.90 30 1.91
|
|
97 0.623 0.083 0.438- 36 1.87 40 1.89 33 1.90 52 1.91
|
|
98 0.627 0.417 0.938- 59 1.87 39 1.89 34 1.90 43 1.91
|
|
99 0.499 1.000 0.187- 17 1.87 45 1.89 35 1.90 33 1.91
|
|
100 0.501 0.000 0.687- 42 1.87 38 1.89 36 1.90 26 1.91
|
|
101 0.498 0.333 0.438- 24 1.87 44 1.89 37 1.90 40 1.91
|
|
102 0.502 0.167 0.938- 39 1.87 35 1.89 38 1.90 23 1.91
|
|
103 0.624 0.250 0.187- 37 1.87 33 1.89 39 1.90 53 1.91
|
|
104 0.626 0.250 0.687- 54 1.87 34 1.89 40 1.90 38 1.91
|
|
105 0.623 0.583 0.438- 44 1.87 48 1.89 41 1.90 60 1.91
|
|
106 0.627 0.917 0.938- 51 1.87 47 1.89 42 1.90 35 1.91
|
|
107 0.499 0.500 0.187- 25 1.87 37 1.89 43 1.90 41 1.91
|
|
108 0.501 0.500 0.687- 34 1.87 46 1.89 44 1.90 18 1.91
|
|
109 0.498 0.833 0.438- 32 1.87 36 1.89 45 1.90 48 1.91
|
|
110 0.502 0.667 0.938- 47 1.87 43 1.89 46 1.90 31 1.91
|
|
111 0.624 0.750 0.187- 45 1.87 41 1.89 47 1.90 61 1.91
|
|
112 0.626 0.750 0.687- 62 1.87 42 1.89 48 1.90 46 1.91
|
|
113 0.873 0.083 0.438- 52 1.87 56 1.89 49 1.90 4 1.91
|
|
114 0.877 0.417 0.938- 11 1.87 55 1.89 50 1.90 59 1.91
|
|
115 0.749 1.000 0.187- 33 1.87 61 1.89 51 1.90 49 1.91
|
|
116 0.751 0.000 0.687- 58 1.87 54 1.89 52 1.90 42 1.91
|
|
117 0.748 0.333 0.438- 40 1.87 60 1.89 53 1.90 56 1.91
|
|
118 0.752 0.167 0.938- 55 1.87 51 1.89 54 1.90 39 1.91
|
|
119 0.874 0.250 0.187- 53 1.87 49 1.89 55 1.90 5 1.91
|
|
120 0.876 0.250 0.687- 6 1.87 50 1.89 56 1.90 54 1.91
|
|
121 0.873 0.583 0.438- 60 1.87 64 1.89 57 1.90 12 1.91
|
|
122 0.877 0.917 0.938- 3 1.87 63 1.89 58 1.90 51 1.91
|
|
123 0.749 0.500 0.187- 41 1.87 53 1.89 59 1.90 57 1.91
|
|
124 0.751 0.500 0.687- 50 1.87 62 1.89 60 1.90 34 1.91
|
|
125 0.748 0.833 0.438- 48 1.87 52 1.89 61 1.90 64 1.91
|
|
126 0.752 0.667 0.938- 63 1.87 59 1.89 62 1.90 47 1.91
|
|
127 0.874 0.750 0.187- 61 1.87 57 1.89 63 1.90 13 1.91
|
|
128 0.876 0.750 0.687- 14 1.87 58 1.89 64 1.90 62 1.91
|
|
|
|
|
|
IMPORTANT INFORMATION: All symmetrisations will be switched off!
|
|
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
|
|
|
|
|
|
----------------------------------------------------------------------------------------
|
|
|
|
Primitive cell
|
|
|
|
volume of cell : 1335.8603
|
|
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
position of ions in fractional coordinates (direct lattice)
|
|
0.125598000 0.083333500 0.249905000
|
|
0.124402000 0.416667000 0.749905000
|
|
0.999424688 0.999999870 0.999847910
|
|
0.000575312 0.000000130 0.499848000
|
|
0.000598266 0.333333000 0.249905000
|
|
0.999401734 0.166667000 0.749905000
|
|
0.124425000 0.250000000 0.999847910
|
|
0.125575000 0.250000000 0.499848000
|
|
0.125598000 0.583333000 0.249905000
|
|
0.124402000 0.916667000 0.749905000
|
|
0.999424688 0.500000000 0.999847910
|
|
0.000575312 0.500000000 0.499848000
|
|
0.000598266 0.833333000 0.249905000
|
|
0.999401734 0.666667000 0.749905000
|
|
0.124425000 0.750000000 0.999847910
|
|
0.125575000 0.750000000 0.499848000
|
|
0.375598000 0.083333500 0.249905000
|
|
0.374402000 0.416667000 0.749905000
|
|
0.249425000 0.999999870 0.999847910
|
|
0.250575000 0.000000130 0.499848000
|
|
0.250598000 0.333333000 0.249905000
|
|
0.249402000 0.166667000 0.749905000
|
|
0.374425000 0.250000000 0.999847910
|
|
0.375575000 0.250000000 0.499848000
|
|
0.375598000 0.583333000 0.249905000
|
|
0.374402000 0.916667000 0.749905000
|
|
0.249425000 0.500000000 0.999847910
|
|
0.250575000 0.500000000 0.499848000
|
|
0.250598000 0.833333000 0.249905000
|
|
0.249402000 0.666667000 0.749905000
|
|
0.374425000 0.750000000 0.999847910
|
|
0.375575000 0.750000000 0.499848000
|
|
0.625598000 0.083333500 0.249905000
|
|
0.624402000 0.416667000 0.749905000
|
|
0.499425000 0.999999870 0.999847910
|
|
0.500575000 0.000000130 0.499848000
|
|
0.500598000 0.333333000 0.249905000
|
|
0.499402000 0.166667000 0.749905000
|
|
0.624425000 0.250000000 0.999847910
|
|
0.625575000 0.250000000 0.499848000
|
|
0.625598000 0.583333000 0.249905000
|
|
0.624402000 0.916667000 0.749905000
|
|
0.499425000 0.500000000 0.999847910
|
|
0.500575000 0.500000000 0.499848000
|
|
0.500598000 0.833333000 0.249905000
|
|
0.499402000 0.666667000 0.749905000
|
|
0.624425000 0.750000000 0.999847910
|
|
0.625575000 0.750000000 0.499848000
|
|
0.875598000 0.083333500 0.249905000
|
|
0.874402000 0.416667000 0.749905000
|
|
0.749425000 0.999999870 0.999847910
|
|
0.750575000 0.000000130 0.499848000
|
|
0.750598000 0.333333000 0.249905000
|
|
0.749402000 0.166667000 0.749905000
|
|
0.874425000 0.250000000 0.999847910
|
|
0.875575000 0.250000000 0.499848000
|
|
0.875598000 0.583333000 0.249905000
|
|
0.874402000 0.916667000 0.749905000
|
|
0.749425000 0.500000000 0.999847910
|
|
0.750575000 0.500000000 0.499848000
|
|
0.750598000 0.833333000 0.249905000
|
|
0.749402000 0.666667000 0.749905000
|
|
0.874425000 0.750000000 0.999847910
|
|
0.875575000 0.750000000 0.499848000
|
|
0.123381000 0.083333500 0.437941000
|
|
0.126619000 0.416667000 0.937941000
|
|
0.998696760 0.999999994 0.187296000
|
|
0.001303240 0.000000006 0.687296000
|
|
0.998380850 0.333333000 0.437941000
|
|
0.001619150 0.166667000 0.937941000
|
|
0.123697000 0.250000000 0.187296000
|
|
0.126303000 0.250000000 0.687296000
|
|
0.123381000 0.583333000 0.437941000
|
|
0.126619000 0.916667000 0.937941000
|
|
0.998696760 0.500000000 0.187296000
|
|
0.001303240 0.500000000 0.687296000
|
|
0.998380850 0.833333000 0.437941000
|
|
0.001619150 0.666667000 0.937941000
|
|
0.123697000 0.750000000 0.187296000
|
|
0.126303000 0.750000000 0.687296000
|
|
0.373381000 0.083333500 0.437941000
|
|
0.376619000 0.416667000 0.937941000
|
|
0.248697000 0.999999994 0.187296000
|
|
0.251303000 0.000000006 0.687296000
|
|
0.248381000 0.333333000 0.437941000
|
|
0.251619000 0.166667000 0.937941000
|
|
0.373697000 0.250000000 0.187296000
|
|
0.376303000 0.250000000 0.687296000
|
|
0.373381000 0.583333000 0.437941000
|
|
0.376619000 0.916667000 0.937941000
|
|
0.248697000 0.500000000 0.187296000
|
|
0.251303000 0.500000000 0.687296000
|
|
0.248381000 0.833333000 0.437941000
|
|
0.251619000 0.666667000 0.937941000
|
|
0.373697000 0.750000000 0.187296000
|
|
0.376303000 0.750000000 0.687296000
|
|
0.623381000 0.083333500 0.437941000
|
|
0.626619000 0.416667000 0.937941000
|
|
0.498697000 0.999999994 0.187296000
|
|
0.501303000 0.000000006 0.687296000
|
|
0.498381000 0.333333000 0.437941000
|
|
0.501619000 0.166667000 0.937941000
|
|
0.623697000 0.250000000 0.187296000
|
|
0.626303000 0.250000000 0.687296000
|
|
0.623381000 0.583333000 0.437941000
|
|
0.626619000 0.916667000 0.937941000
|
|
0.498697000 0.500000000 0.187296000
|
|
0.501303000 0.500000000 0.687296000
|
|
0.498381000 0.833333000 0.437941000
|
|
0.501619000 0.666667000 0.937941000
|
|
0.623697000 0.750000000 0.187296000
|
|
0.626303000 0.750000000 0.687296000
|
|
0.873381000 0.083333500 0.437941000
|
|
0.876619000 0.416667000 0.937941000
|
|
0.748697000 0.999999994 0.187296000
|
|
0.751303000 0.000000006 0.687296000
|
|
0.748381000 0.333333000 0.437941000
|
|
0.751619000 0.166667000 0.937941000
|
|
0.873697000 0.250000000 0.187296000
|
|
0.876303000 0.250000000 0.687296000
|
|
0.873381000 0.583333000 0.437941000
|
|
0.876619000 0.916667000 0.937941000
|
|
0.748697000 0.500000000 0.187296000
|
|
0.751303000 0.500000000 0.687296000
|
|
0.748381000 0.833333000 0.437941000
|
|
0.751619000 0.666667000 0.937941000
|
|
0.873697000 0.750000000 0.187296000
|
|
0.876303000 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)
|
|
0.12559800 0.08333350 0.24990500
|
|
0.12440200 0.41666700 0.74990500
|
|
0.99942469 0.99999987 0.99984791
|
|
0.00057531 0.00000013 0.49984800
|
|
0.00059827 0.33333300 0.24990500
|
|
0.99940173 0.16666700 0.74990500
|
|
0.12442500 0.25000000 0.99984791
|
|
0.12557500 0.25000000 0.49984800
|
|
0.12559800 0.58333300 0.24990500
|
|
0.12440200 0.91666700 0.74990500
|
|
0.99942469 0.50000000 0.99984791
|
|
0.00057531 0.50000000 0.49984800
|
|
0.00059827 0.83333300 0.24990500
|
|
0.99940173 0.66666700 0.74990500
|
|
0.12442500 0.75000000 0.99984791
|
|
0.12557500 0.75000000 0.49984800
|
|
0.37559800 0.08333350 0.24990500
|
|
0.37440200 0.41666700 0.74990500
|
|
0.24942500 0.99999987 0.99984791
|
|
0.25057500 0.00000013 0.49984800
|
|
0.25059800 0.33333300 0.24990500
|
|
0.24940200 0.16666700 0.74990500
|
|
0.37442500 0.25000000 0.99984791
|
|
0.37557500 0.25000000 0.49984800
|
|
0.37559800 0.58333300 0.24990500
|
|
0.37440200 0.91666700 0.74990500
|
|
0.24942500 0.50000000 0.99984791
|
|
0.25057500 0.50000000 0.49984800
|
|
0.25059800 0.83333300 0.24990500
|
|
0.24940200 0.66666700 0.74990500
|
|
0.37442500 0.75000000 0.99984791
|
|
0.37557500 0.75000000 0.49984800
|
|
0.62559800 0.08333350 0.24990500
|
|
0.62440200 0.41666700 0.74990500
|
|
0.49942500 0.99999987 0.99984791
|
|
0.50057500 0.00000013 0.49984800
|
|
0.50059800 0.33333300 0.24990500
|
|
0.49940200 0.16666700 0.74990500
|
|
0.62442500 0.25000000 0.99984791
|
|
0.62557500 0.25000000 0.49984800
|
|
0.62559800 0.58333300 0.24990500
|
|
0.62440200 0.91666700 0.74990500
|
|
0.49942500 0.50000000 0.99984791
|
|
0.50057500 0.50000000 0.49984800
|
|
0.50059800 0.83333300 0.24990500
|
|
0.49940200 0.66666700 0.74990500
|
|
0.62442500 0.75000000 0.99984791
|
|
0.62557500 0.75000000 0.49984800
|
|
0.87559800 0.08333350 0.24990500
|
|
0.87440200 0.41666700 0.74990500
|
|
0.74942500 0.99999987 0.99984791
|
|
0.75057500 0.00000013 0.49984800
|
|
0.75059800 0.33333300 0.24990500
|
|
0.74940200 0.16666700 0.74990500
|
|
0.87442500 0.25000000 0.99984791
|
|
0.87557500 0.25000000 0.49984800
|
|
0.87559800 0.58333300 0.24990500
|
|
0.87440200 0.91666700 0.74990500
|
|
0.74942500 0.50000000 0.99984791
|
|
0.75057500 0.50000000 0.49984800
|
|
0.75059800 0.83333300 0.24990500
|
|
0.74940200 0.66666700 0.74990500
|
|
0.87442500 0.75000000 0.99984791
|
|
0.87557500 0.75000000 0.49984800
|
|
0.12338100 0.08333350 0.43794100
|
|
0.12661900 0.41666700 0.93794100
|
|
0.99869676 0.99999999 0.18729600
|
|
0.00130324 0.00000001 0.68729600
|
|
0.99838085 0.33333300 0.43794100
|
|
0.00161915 0.16666700 0.93794100
|
|
0.12369700 0.25000000 0.18729600
|
|
0.12630300 0.25000000 0.68729600
|
|
0.12338100 0.58333300 0.43794100
|
|
0.12661900 0.91666700 0.93794100
|
|
0.99869676 0.50000000 0.18729600
|
|
0.00130324 0.50000000 0.68729600
|
|
0.99838085 0.83333300 0.43794100
|
|
0.00161915 0.66666700 0.93794100
|
|
0.12369700 0.75000000 0.18729600
|
|
0.12630300 0.75000000 0.68729600
|
|
0.37338100 0.08333350 0.43794100
|
|
0.37661900 0.41666700 0.93794100
|
|
0.24869700 0.99999999 0.18729600
|
|
0.25130300 0.00000001 0.68729600
|
|
0.24838100 0.33333300 0.43794100
|
|
0.25161900 0.16666700 0.93794100
|
|
0.37369700 0.25000000 0.18729600
|
|
0.37630300 0.25000000 0.68729600
|
|
0.37338100 0.58333300 0.43794100
|
|
0.37661900 0.91666700 0.93794100
|
|
0.24869700 0.50000000 0.18729600
|
|
0.25130300 0.50000000 0.68729600
|
|
0.24838100 0.83333300 0.43794100
|
|
0.25161900 0.66666700 0.93794100
|
|
0.37369700 0.75000000 0.18729600
|
|
0.37630300 0.75000000 0.68729600
|
|
0.62338100 0.08333350 0.43794100
|
|
0.62661900 0.41666700 0.93794100
|
|
0.49869700 0.99999999 0.18729600
|
|
0.50130300 0.00000001 0.68729600
|
|
0.49838100 0.33333300 0.43794100
|
|
0.50161900 0.16666700 0.93794100
|
|
0.62369700 0.25000000 0.18729600
|
|
0.62630300 0.25000000 0.68729600
|
|
0.62338100 0.58333300 0.43794100
|
|
0.62661900 0.91666700 0.93794100
|
|
0.49869700 0.50000000 0.18729600
|
|
0.50130300 0.50000000 0.68729600
|
|
0.49838100 0.83333300 0.43794100
|
|
0.50161900 0.66666700 0.93794100
|
|
0.62369700 0.75000000 0.18729600
|
|
0.62630300 0.75000000 0.68729600
|
|
0.87338100 0.08333350 0.43794100
|
|
0.87661900 0.41666700 0.93794100
|
|
0.74869700 0.99999999 0.18729600
|
|
0.75130300 0.00000001 0.68729600
|
|
0.74838100 0.33333300 0.43794100
|
|
0.75161900 0.16666700 0.93794100
|
|
0.87369700 0.25000000 0.18729600
|
|
0.87630300 0.25000000 0.68729600
|
|
0.87338100 0.58333300 0.43794100
|
|
0.87661900 0.91666700 0.93794100
|
|
0.74869700 0.50000000 0.18729600
|
|
0.75130300 0.50000000 0.68729600
|
|
0.74838100 0.83333300 0.43794100
|
|
0.75161900 0.66666700 0.93794100
|
|
0.87369700 0.75000000 0.18729600
|
|
0.87630300 0.75000000 0.68729600
|
|
|
|
position of ions in cartesian coordinates (Angst):
|
|
1.55141162 0.89144345 2.52648957
|
|
1.53663838 4.45721190 7.58138957
|
|
12.34509363 10.69729861 10.10826240
|
|
0.00710637 0.00000139 5.05336331
|
|
0.00738990 3.56576310 2.52648957
|
|
12.34481010 1.78288690 7.58138957
|
|
1.53692249 2.67432500 10.10826240
|
|
1.55112751 2.67432500 5.05336331
|
|
1.55141162 6.24008810 2.52648957
|
|
1.53663838 9.80586190 7.58138957
|
|
12.34509363 5.34865000 10.10826240
|
|
0.00710637 5.34865000 5.05336331
|
|
0.00738990 8.91441310 2.52648957
|
|
12.34481010 7.13153690 7.58138957
|
|
1.53692249 8.02297500 10.10826240
|
|
1.55112751 8.02297500 5.05336331
|
|
4.63946162 0.89144345 2.52648957
|
|
4.62468838 4.45721190 7.58138957
|
|
3.08094749 10.69729861 10.10826240
|
|
3.09515251 0.00000139 5.05336331
|
|
3.09543662 3.56576310 2.52648957
|
|
3.08066338 1.78288690 7.58138957
|
|
4.62497249 2.67432500 10.10826240
|
|
4.63917751 2.67432500 5.05336331
|
|
4.63946162 6.24008810 2.52648957
|
|
4.62468838 9.80586190 7.58138957
|
|
3.08094749 5.34865000 10.10826240
|
|
3.09515251 5.34865000 5.05336331
|
|
3.09543662 8.91441310 2.52648957
|
|
3.08066338 7.13153690 7.58138957
|
|
4.62497249 8.02297500 10.10826240
|
|
4.63917751 8.02297500 5.05336331
|
|
7.72751162 0.89144345 2.52648957
|
|
7.71273838 4.45721190 7.58138957
|
|
6.16899749 10.69729861 10.10826240
|
|
6.18320251 0.00000139 5.05336331
|
|
6.18348662 3.56576310 2.52648957
|
|
6.16871338 1.78288690 7.58138957
|
|
7.71302249 2.67432500 10.10826240
|
|
7.72722751 2.67432500 5.05336331
|
|
7.72751162 6.24008810 2.52648957
|
|
7.71273838 9.80586190 7.58138957
|
|
6.16899749 5.34865000 10.10826240
|
|
6.18320251 5.34865000 5.05336331
|
|
6.18348662 8.91441310 2.52648957
|
|
6.16871338 7.13153690 7.58138957
|
|
7.71302249 8.02297500 10.10826240
|
|
7.72722751 8.02297500 5.05336331
|
|
10.81556162 0.89144345 2.52648957
|
|
10.80078838 4.45721190 7.58138957
|
|
9.25704749 10.69729861 10.10826240
|
|
9.27125251 0.00000139 5.05336331
|
|
9.27153662 3.56576310 2.52648957
|
|
9.25676338 1.78288690 7.58138957
|
|
10.80107249 2.67432500 10.10826240
|
|
10.81527751 2.67432500 5.05336331
|
|
10.81556162 6.24008810 2.52648957
|
|
10.80078838 9.80586190 7.58138957
|
|
9.25704749 5.34865000 10.10826240
|
|
9.27125251 5.34865000 5.05336331
|
|
9.27153662 8.91441310 2.52648957
|
|
9.25676338 7.13153690 7.58138957
|
|
10.80107249 8.02297500 10.10826240
|
|
10.81527751 8.02297500 5.05336331
|
|
1.52402679 0.89144345 4.42749592
|
|
1.56402321 4.45721190 9.48239592
|
|
12.33610212 10.69729993 1.89352510
|
|
0.01609788 0.00000007 6.94842510
|
|
12.33219994 3.56576310 4.42749592
|
|
0.02000006 1.78288690 9.48239592
|
|
1.52793008 2.67432500 1.89352510
|
|
1.56011992 2.67432500 6.94842510
|
|
1.52402679 6.24008810 4.42749592
|
|
1.56402321 9.80586190 9.48239592
|
|
12.33610212 5.34865000 1.89352510
|
|
0.01609788 5.34865000 6.94842510
|
|
12.33219994 8.91441310 4.42749592
|
|
0.02000006 7.13153690 9.48239592
|
|
1.52793008 8.02297500 1.89352510
|
|
1.56011992 8.02297500 6.94842510
|
|
4.61207679 0.89144345 4.42749592
|
|
4.65207321 4.45721190 9.48239592
|
|
3.07195508 10.69729993 1.89352510
|
|
3.10414492 0.00000007 6.94842510
|
|
3.06805179 3.56576310 4.42749592
|
|
3.10804821 1.78288690 9.48239592
|
|
4.61598008 2.67432500 1.89352510
|
|
4.64816992 2.67432500 6.94842510
|
|
4.61207679 6.24008810 4.42749592
|
|
4.65207321 9.80586190 9.48239592
|
|
3.07195508 5.34865000 1.89352510
|
|
3.10414492 5.34865000 6.94842510
|
|
3.06805179 8.91441310 4.42749592
|
|
3.10804821 7.13153690 9.48239592
|
|
4.61598008 8.02297500 1.89352510
|
|
4.64816992 8.02297500 6.94842510
|
|
7.70012679 0.89144345 4.42749592
|
|
7.74012321 4.45721190 9.48239592
|
|
6.16000508 10.69729993 1.89352510
|
|
6.19219492 0.00000007 6.94842510
|
|
6.15610179 3.56576310 4.42749592
|
|
6.19609821 1.78288690 9.48239592
|
|
7.70403008 2.67432500 1.89352510
|
|
7.73621992 2.67432500 6.94842510
|
|
7.70012679 6.24008810 4.42749592
|
|
7.74012321 9.80586190 9.48239592
|
|
6.16000508 5.34865000 1.89352510
|
|
6.19219492 5.34865000 6.94842510
|
|
6.15610179 8.91441310 4.42749592
|
|
6.19609821 7.13153690 9.48239592
|
|
7.70403008 8.02297500 1.89352510
|
|
7.73621992 8.02297500 6.94842510
|
|
10.78817679 0.89144345 4.42749592
|
|
10.82817321 4.45721190 9.48239592
|
|
9.24805508 10.69729993 1.89352510
|
|
9.28024492 0.00000007 6.94842510
|
|
9.24415179 3.56576310 4.42749592
|
|
9.28414821 1.78288690 9.48239592
|
|
10.79208008 2.67432500 1.89352510
|
|
10.82426992 2.67432500 6.94842510
|
|
10.78817679 6.24008810 4.42749592
|
|
10.82817321 9.80586190 9.48239592
|
|
9.24805508 5.34865000 1.89352510
|
|
9.28024492 5.34865000 6.94842510
|
|
9.24415179 8.91441310 4.42749592
|
|
9.28414821 7.13153690 9.48239592
|
|
10.79208008 8.02297500 1.89352510
|
|
10.82426992 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 3.6295: real time 3.7871
|
|
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 0.0041: real time 0.0041
|
|
|
|
|
|
--------------------------------------- Ionic step 1 -------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0855: real time 0.0966
|
|
SETDIJ: cpu time 0.0115: real time 0.0182
|
|
EDDAV: cpu time 57.9387: real time 58.0888
|
|
DOS: cpu time 0.0048: real time 0.0108
|
|
CHARGE: cpu time 1.7038: real time 1.7062
|
|
MIXING: cpu time 0.0076: real time 0.0105
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.7519: real time 59.9312
|
|
|
|
eigenvalue-minimisations : 10360
|
|
total energy-change (2. order) :-0.9499647E+03 (-0.1109537E+03)
|
|
number of electron 512.0000033 magnetization
|
|
augmentation part -8.0190402 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.34027E+01 rms(broyden)= 0.34026E+01
|
|
rms(prec ) = 0.34292E+01
|
|
weight for this iteration 100.00
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.28622197
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.02439373
|
|
PAW double counting = 85175.31786277 -84096.65478640
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1107.34750888
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -949.96468469 eV
|
|
|
|
energy without entropy = -949.96468469 energy(sigma->0) = -949.96468469
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0800: real time 0.0802
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.4186: real time 61.5737
|
|
DOS: cpu time 0.0042: real time 0.0042
|
|
CHARGE: cpu time 1.6915: real time 1.6950
|
|
MIXING: cpu time 0.0044: real time 0.0048
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.2064: real time 63.3658
|
|
|
|
eigenvalue-minimisations : 11172
|
|
total energy-change (2. order) :-0.1415277E+02 (-0.1534527E+02)
|
|
number of electron 512.0000035 magnetization
|
|
augmentation part -7.8209358 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20676E+01 rms(broyden)= 0.20676E+01
|
|
rms(prec ) = 0.20842E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 0.7274
|
|
0.7274
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2042.41110947
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 357.93745621
|
|
PAW double counting = 82480.34190454 -81401.49500440
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1078.22273874
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.11745608 eV
|
|
|
|
energy without entropy = -964.11745608 energy(sigma->0) = -964.11745608
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0782: real time 0.0787
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 62.0964: real time 62.2641
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6627: real time 1.6886
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.8526: real time 64.0466
|
|
|
|
eigenvalue-minimisations : 11312
|
|
total energy-change (2. order) : 0.6279564E-01 (-0.3449849E+00)
|
|
number of electron 512.0000035 magnetization
|
|
augmentation part -7.8268996 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14918E+01 rms(broyden)= 0.14918E+01
|
|
rms(prec ) = 0.14999E+01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7790
|
|
1.0053 2.5527
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2050.21165265
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 358.51520351
|
|
PAW double counting = 77434.45417902 -76355.79856924
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1085.69962063
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -964.05466043 eV
|
|
|
|
energy without entropy = -964.05466043 energy(sigma->0) = -964.05466043
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0780: real time 0.0783
|
|
SETDIJ: cpu time 0.0077: real time 0.0076
|
|
EDDAV: cpu time 61.8998: real time 62.1545
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6839: real time 1.6870
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.6769: real time 63.9349
|
|
|
|
eigenvalue-minimisations : 11312
|
|
total energy-change (2. order) : 0.1699042E+00 (-0.1113855E+00)
|
|
number of electron 512.0000035 magnetization
|
|
augmentation part -7.9260998 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.83839E-01 rms(broyden)= 0.83818E-01
|
|
rms(prec ) = 0.10113E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4705
|
|
2.4068 1.0606 0.9440
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2065.96376142
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.68046887
|
|
PAW double counting = 65788.04163875 -64709.89136567
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1100.96170498
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88475619 eV
|
|
|
|
energy without entropy = -963.88475619 energy(sigma->0) = -963.88475619
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0782: real time 0.0786
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.0889: real time 61.2387
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6810: real time 1.6825
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.8634: real time 63.0151
|
|
|
|
eigenvalue-minimisations : 11116
|
|
total energy-change (2. order) : 0.1979598E-02 (-0.2532557E-01)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8993328 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.51150E-01 rms(broyden)= 0.51149E-01
|
|
rms(prec ) = 0.55885E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4567
|
|
2.2555 1.8429 0.7326 0.9957
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2060.22195293
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.24649663
|
|
PAW double counting = 66106.58180670 -65028.38644236
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1095.61075707
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88277659 eV
|
|
|
|
energy without entropy = -963.88277659 energy(sigma->0) = -963.88277659
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0784: real time 0.0786
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 61.5971: real time 61.8196
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6757: real time 1.6770
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.3667: real time 63.5907
|
|
|
|
eigenvalue-minimisations : 11200
|
|
total energy-change (2. order) : 0.2432546E-02 (-0.2683462E-02)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8715660 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27733E-01 rms(broyden)= 0.27729E-01
|
|
rms(prec ) = 0.29895E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3581
|
|
2.4168 1.4958 0.9854 0.9463 0.9463
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2057.27566190
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.01848939
|
|
PAW double counting = 66011.54367192 -64933.33042726
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1092.87702550
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.88034405 eV
|
|
|
|
energy without entropy = -963.88034405 energy(sigma->0) = -963.88034405
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0786: real time 0.0788
|
|
SETDIJ: cpu time 0.0076: real time 0.0076
|
|
EDDAV: cpu time 60.2391: real time 60.3813
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6779: real time 1.6797
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.0110: real time 62.1551
|
|
|
|
eigenvalue-minimisations : 10892
|
|
total energy-change (2. order) : 0.4840208E-03 (-0.4380496E-03)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8806733 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10333E-01 rms(broyden)= 0.10333E-01
|
|
rms(prec ) = 0.10985E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4379
|
|
2.4220 2.1239 1.1000 1.1000 0.8766 1.0051
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.66068540
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12269500
|
|
PAW double counting = 65927.13151545 -64848.92368477
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.16374139
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87986003 eV
|
|
|
|
energy without entropy = -963.87986003 energy(sigma->0) = -963.87986003
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0782: real time 0.0785
|
|
SETDIJ: cpu time 0.0076: real time 0.0076
|
|
EDDAV: cpu time 61.8011: real time 61.9331
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6895: real time 1.6915
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.5841: real time 63.7185
|
|
|
|
eigenvalue-minimisations : 11284
|
|
total energy-change (2. order) : 0.5824416E-04 (-0.4748712E-04)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8832116 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.39475E-02 rms(broyden)= 0.39470E-02
|
|
rms(prec ) = 0.41538E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3993
|
|
2.5049 1.7700 1.7700 1.0021 0.9046 0.9218 0.9218
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.89318801
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13965757
|
|
PAW double counting = 65911.52140671 -64833.31047807
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.37624171
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980178 eV
|
|
|
|
energy without entropy = -963.87980178 energy(sigma->0) = -963.87980178
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1120: real time 0.1205
|
|
SETDIJ: cpu time 0.0076: real time 0.0076
|
|
EDDAV: cpu time 60.7476: real time 60.8497
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6666: real time 1.6896
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.5418: real time 62.6753
|
|
|
|
eigenvalue-minimisations : 11060
|
|
total energy-change (2. order) :-0.6423172E-05 (-0.7248464E-05)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8834577 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.25734E-02 rms(broyden)= 0.25733E-02
|
|
rms(prec ) = 0.28220E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3396
|
|
2.4977 1.8011 1.8011 0.9973 0.9973 1.0041 0.8747 0.7433
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.91103853
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.14056946
|
|
PAW double counting = 65899.76743624 -64821.55705011
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.39371643
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980820 eV
|
|
|
|
energy without entropy = -963.87980820 energy(sigma->0) = -963.87980820
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0785: real time 0.0788
|
|
SETDIJ: cpu time 0.0076: real time 0.0076
|
|
EDDAV: cpu time 60.1606: real time 60.3106
|
|
DOS: cpu time 0.0043: real time 0.0043
|
|
CHARGE: cpu time 1.6898: real time 1.6917
|
|
MIXING: cpu time 0.0037: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.9445: real time 62.0967
|
|
|
|
eigenvalue-minimisations : 10920
|
|
total energy-change (2. order) : 0.4335663E-05 (-0.1068849E-05)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8829774 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.14471E-02 rms(broyden)= 0.14470E-02
|
|
rms(prec ) = 0.15632E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3750
|
|
2.4900 1.8677 1.8677 1.2105 1.2105 1.0055 0.9326 0.8952 0.8952
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.84338715
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13513058
|
|
PAW double counting = 65900.39801956 -64822.18710483
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.33097966
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980387 eV
|
|
|
|
energy without entropy = -963.87980387 energy(sigma->0) = -963.87980387
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0782: real time 0.0786
|
|
SETDIJ: cpu time 0.0076: real time 0.0076
|
|
EDDAV: cpu time 61.7198: real time 61.8789
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.7040: real time 1.7055
|
|
MIXING: cpu time 0.0038: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.5179: real time 63.6789
|
|
|
|
eigenvalue-minimisations : 11256
|
|
total energy-change (2. order) : 0.1854060E-06 (-0.2605928E-06)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8826879 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.84525E-03 rms(broyden)= 0.84523E-03
|
|
rms(prec ) = 0.92008E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4390
|
|
2.6371 2.6022 1.5919 1.5919 1.0885 1.0885 0.9806 0.9593 0.9249 0.9249
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.81291316
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.13263276
|
|
PAW double counting = 65899.33894875 -64821.12794112
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.30291078
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980368 eV
|
|
|
|
energy without entropy = -963.87980368 energy(sigma->0) = -963.87980368
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0789: real time 0.0791
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 59.7865: real time 59.8825
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6883: real time 1.6899
|
|
MIXING: cpu time 0.0038: real time 0.0039
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.5696: real time 61.6675
|
|
|
|
eigenvalue-minimisations : 10808
|
|
total energy-change (2. order) :-0.6295668E-06 (-0.5177606E-06)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8822498 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18982E-03 rms(broyden)= 0.18964E-03
|
|
rms(prec ) = 0.20884E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3517
|
|
2.5650 2.5650 1.7838 1.0859 1.0859 1.3166 0.9903 0.9497 0.9434 0.9434
|
|
0.6393
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.76433533
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12867110
|
|
PAW double counting = 65899.44525596 -64821.23378417
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.25782983
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980431 eV
|
|
|
|
energy without entropy = -963.87980431 energy(sigma->0) = -963.87980431
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.1190: real time 0.1195
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 60.0968: real time 60.2035
|
|
DOS: cpu time 0.0045: real time 0.0044
|
|
CHARGE: cpu time 1.6879: real time 1.6896
|
|
MIXING: cpu time 0.0039: real time 0.0039
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.9198: real time 62.0287
|
|
|
|
eigenvalue-minimisations : 10864
|
|
total energy-change (2. order) : 0.1483786E-06 (-0.3639636E-07)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8822770 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16625E-03 rms(broyden)= 0.16624E-03
|
|
rms(prec ) = 0.17422E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3831
|
|
2.5724 2.5724 1.7172 1.3096 1.3096 1.4288 0.9905 0.9905 0.9099 0.9099
|
|
0.9432 0.9432
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.77096935
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12919718
|
|
PAW double counting = 65899.53030992 -64821.31885818
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26395796
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980416 eV
|
|
|
|
energy without entropy = -963.87980416 energy(sigma->0) = -963.87980416
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0786: real time 0.0790
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 63.2584: real time 63.5929
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.6785: real time 1.6799
|
|
MIXING: cpu time 0.0041: real time 0.0041
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.0317: real time 65.3680
|
|
|
|
eigenvalue-minimisations : 11620
|
|
total energy-change (2. order) : 0.3529567E-07 (-0.8085013E-09)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8822967 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.81862E-04 rms(broyden)= 0.81861E-04
|
|
rms(prec ) = 0.90166E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.4445
|
|
2.5254 2.4798 2.4798 1.8377 1.2641 1.2641 1.0226 1.0226 1.1822 1.0011
|
|
0.9171 0.8910 0.8910
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.77253355
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12935669
|
|
PAW double counting = 65900.14090796 -64821.92943350
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26533997
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980413 eV
|
|
|
|
energy without entropy = -963.87980413 energy(sigma->0) = -963.87980413
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 15) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0790: real time 0.0793
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 60.0500: real time 60.1530
|
|
DOS: cpu time 0.0011: real time 0.0098
|
|
CHARGE: cpu time 1.6855: real time 1.6885
|
|
MIXING: cpu time 0.0042: real time 0.0042
|
|
--------------------------------------------
|
|
LOOP: cpu time 61.8275: real time 61.9425
|
|
|
|
eigenvalue-minimisations : 10892
|
|
total energy-change (2. order) : 0.1098088E-06 (-0.6143419E-08)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823470 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.56577E-04 rms(broyden)= 0.56571E-04
|
|
rms(prec ) = 0.57928E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3818
|
|
2.6747 2.5074 2.0125 2.0125 1.2893 1.2893 0.9909 0.9909 0.9631 0.9631
|
|
0.8541 0.8541 1.0024 0.9410
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.77819742
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12983441
|
|
PAW double counting = 65900.82690047 -64822.61540870
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.27050892
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980402 eV
|
|
|
|
energy without entropy = -963.87980402 energy(sigma->0) = -963.87980402
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 16) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0786: real time 0.0812
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 58.7481: real time 58.8429
|
|
DOS: cpu time 0.0045: real time 0.0045
|
|
CHARGE: cpu time 1.6801: real time 1.6818
|
|
MIXING: cpu time 0.0043: real time 0.0043
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.5232: real time 60.6225
|
|
|
|
eigenvalue-minimisations : 10556
|
|
total energy-change (2. order) :-0.1987792E-07 (-0.7099057E-10)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823399 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.32480E-04 rms(broyden)= 0.32479E-04
|
|
rms(prec ) = 0.33078E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3654
|
|
2.7243 2.5142 2.0204 2.0204 1.3004 1.3004 1.0005 1.0005 1.0713 1.0713
|
|
1.0017 0.9377 0.8924 0.8924 0.7336
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.77729959
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12975239
|
|
PAW double counting = 65900.63983104 -64822.42834504
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26969886
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980404 eV
|
|
|
|
energy without entropy = -963.87980404 energy(sigma->0) = -963.87980404
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 17) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0787: real time 0.0791
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 40.8433: real time 40.8849
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6718: real time 1.7008
|
|
MIXING: cpu time 0.0044: real time 0.0044
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.6103: real time 42.6814
|
|
|
|
eigenvalue-minimisations : 6300
|
|
total energy-change (2. order) :-0.6722985E-08 ( 0.4388633E-09)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823356 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13383E-04 rms(broyden)= 0.13383E-04
|
|
rms(prec ) = 0.13639E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3958
|
|
2.6839 2.5162 2.1709 1.9500 1.5040 1.5040 1.0276 1.0276 1.1633 1.1633
|
|
1.0233 1.0233 0.9401 0.9401 0.8478 0.8478
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.77699541
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12972070
|
|
PAW double counting = 65900.50676401 -64822.29528424
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26943259
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980405 eV
|
|
|
|
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 18) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0804: real time 0.0808
|
|
SETDIJ: cpu time 0.0076: real time 0.0076
|
|
EDDAV: cpu time 40.4088: real time 40.4895
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
CHARGE: cpu time 1.6397: real time 1.7237
|
|
MIXING: cpu time 0.0046: real time 0.0046
|
|
--------------------------------------------
|
|
LOOP: cpu time 42.1455: real time 42.3106
|
|
|
|
eigenvalue-minimisations : 6216
|
|
total energy-change (2. order) : 0.1360604E-08 ( 0.4433738E-09)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823351 magnetization
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.50670E-05 rms(broyden)= 0.50669E-05
|
|
rms(prec ) = 0.51695E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.3859
|
|
2.6607 2.5736 2.2165 1.9810 1.5666 1.5666 1.0141 1.0141 1.1983 1.1983
|
|
1.0538 1.0538 0.9025 0.9025 0.9961 0.9464 0.7146
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.77709795
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12972492
|
|
PAW double counting = 65900.44018284 -64822.22870732
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26953516
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980404 eV
|
|
|
|
energy without entropy = -963.87980404 energy(sigma->0) = -963.87980404
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------- Iteration 1( 19) ---------------------------------------
|
|
|
|
|
|
POTLOK: cpu time 0.0783: real time 0.0788
|
|
SETDIJ: cpu time 0.0077: real time 0.0077
|
|
EDDAV: cpu time 38.9164: real time 39.0099
|
|
DOS: cpu time 0.0044: real time 0.0044
|
|
--------------------------------------------
|
|
LOOP: cpu time 39.0067: real time 39.1007
|
|
|
|
eigenvalue-minimisations : 5880
|
|
total energy-change (2. order) :-0.7566996E-09 ( 0.4191904E-09)
|
|
number of electron 512.0000034 magnetization
|
|
augmentation part -7.8823351 magnetization
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
alpha Z PSCENC = 710.18971114
|
|
Ewald energy TEWEN = -18159.25323923
|
|
-Hartree energ DENC = -2058.77702869
|
|
-exchange EXHF = 0.00000000
|
|
-V(xc)+E(xc) XCENC = 359.12971818
|
|
PAW double counting = 65900.41681245 -64822.20533826
|
|
entropy T*S EENTRO = -0.00000000
|
|
eigenvalues EBANDS = 1094.26947397
|
|
atomic energy EATOM = 16012.35008640
|
|
Solvation Ediel_sol = 0.00000000
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980405 eV
|
|
|
|
energy without entropy = -963.87980405 energy(sigma->0) = -963.87980405
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
average (electrostatic) potential at core
|
|
the test charge radii are 0.9892 0.6991
|
|
(the norm of the test charge is 1.0000)
|
|
1 -80.5180 2 -80.5180 3 -80.4755 4 -80.4755 5 -80.5180
|
|
6 -80.5180 7 -80.4755 8 -80.4755 9 -80.5180 10 -80.5180
|
|
11 -80.4755 12 -80.4755 13 -80.5180 14 -80.5180 15 -80.4755
|
|
16 -80.4755 17 -80.5180 18 -80.5180 19 -80.4755 20 -80.4755
|
|
21 -80.5180 22 -80.5180 23 -80.4755 24 -80.4755 25 -80.5180
|
|
26 -80.5180 27 -80.4755 28 -80.4755 29 -80.5180 30 -80.5180
|
|
31 -80.4755 32 -80.4755 33 -80.5180 34 -80.5180 35 -80.4755
|
|
36 -80.4755 37 -80.5180 38 -80.5180 39 -80.4755 40 -80.4755
|
|
41 -80.5180 42 -80.5180 43 -80.4755 44 -80.4755 45 -80.5180
|
|
46 -80.5180 47 -80.4755 48 -80.4755 49 -80.5180 50 -80.5180
|
|
51 -80.4755 52 -80.4755 53 -80.5180 54 -80.5180 55 -80.4755
|
|
56 -80.4755 57 -80.5180 58 -80.5180 59 -80.4755 60 -80.4755
|
|
61 -80.5180 62 -80.5180 63 -80.4755 64 -80.4755 65 -44.9024
|
|
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 -44.9024 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 -44.9024 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 -44.9024 115 -44.9632
|
|
116 -44.9632 117 -44.9023 118 -44.9023 119 -44.9632 120 -44.9632
|
|
121 -44.9023 122 -44.9024 123 -44.9632 124 -44.9632 125 -44.9023
|
|
126 -44.9024 127 -44.9632 128 -44.9632
|
|
|
|
|
|
|
|
E-fermi : 9.0327 XC(G=0): -11.3152 alpha+bet :-16.2924
|
|
|
|
Fermi energy: 9.0326504195
|
|
|
|
k-point 1 : 0.0000 0.0000 0.0000
|
|
band No. band energies occupation
|
|
1 -7.3381 2.00000
|
|
2 -6.5400 2.00000
|
|
3 -6.5400 2.00000
|
|
4 -6.2803 2.00000
|
|
5 -6.2803 2.00000
|
|
6 -6.1698 2.00000
|
|
7 -6.1338 2.00000
|
|
8 -5.5233 2.00000
|
|
9 -5.5233 2.00000
|
|
10 -5.5210 2.00000
|
|
11 -5.5210 2.00000
|
|
12 -5.4027 2.00000
|
|
13 -5.4027 2.00000
|
|
14 -5.3623 2.00000
|
|
15 -5.3623 2.00000
|
|
16 -5.1565 2.00000
|
|
17 -5.1565 2.00000
|
|
18 -5.1140 2.00000
|
|
19 -5.1140 2.00000
|
|
20 -4.4559 2.00000
|
|
21 -4.4559 2.00000
|
|
22 -4.4451 2.00000
|
|
23 -4.4451 2.00000
|
|
24 -4.4066 2.00000
|
|
25 -4.4066 2.00000
|
|
26 -4.3936 2.00000
|
|
27 -4.3936 2.00000
|
|
28 -4.3564 2.00000
|
|
29 -4.3564 2.00000
|
|
30 -3.9667 2.00000
|
|
31 -3.9535 2.00000
|
|
32 -3.9395 2.00000
|
|
33 -3.8069 2.00000
|
|
34 -3.4420 2.00000
|
|
35 -3.4420 2.00000
|
|
36 -3.4349 2.00000
|
|
37 -3.4197 2.00000
|
|
38 -3.4149 2.00000
|
|
39 -3.3791 2.00000
|
|
40 -3.3791 2.00000
|
|
41 -3.2897 2.00000
|
|
42 -3.2897 2.00000
|
|
43 -3.1800 2.00000
|
|
44 -3.1737 2.00000
|
|
45 -3.1561 2.00000
|
|
46 -3.1561 2.00000
|
|
47 -3.1553 2.00000
|
|
48 -2.9626 2.00000
|
|
49 -2.9626 2.00000
|
|
50 -2.9019 2.00000
|
|
51 -2.9019 2.00000
|
|
52 -2.7459 2.00000
|
|
53 -2.7459 2.00000
|
|
54 -2.4784 2.00000
|
|
55 -2.4784 2.00000
|
|
56 -2.4773 2.00000
|
|
57 -2.4674 2.00000
|
|
58 -2.4674 2.00000
|
|
59 -2.4426 2.00000
|
|
60 -2.4350 2.00000
|
|
61 -2.4350 2.00000
|
|
62 -2.4104 2.00000
|
|
63 -2.1377 2.00000
|
|
64 -2.1377 2.00000
|
|
65 -0.4856 2.00000
|
|
66 -0.4264 2.00000
|
|
67 -0.4204 2.00000
|
|
68 -0.4201 2.00000
|
|
69 -0.1588 2.00000
|
|
70 -0.1268 2.00000
|
|
71 -0.0928 2.00000
|
|
72 0.2186 2.00000
|
|
73 0.2186 2.00000
|
|
74 0.2201 2.00000
|
|
75 0.2201 2.00000
|
|
76 0.4191 2.00000
|
|
77 0.4191 2.00000
|
|
78 0.5109 2.00000
|
|
79 0.5109 2.00000
|
|
80 0.8349 2.00000
|
|
81 0.8349 2.00000
|
|
82 0.8382 2.00000
|
|
83 0.8382 2.00000
|
|
84 0.8500 2.00000
|
|
85 0.8500 2.00000
|
|
86 0.9940 2.00000
|
|
87 0.9940 2.00000
|
|
88 1.0551 2.00000
|
|
89 1.0740 2.00000
|
|
90 1.0960 2.00000
|
|
91 1.2387 2.00000
|
|
92 1.2387 2.00000
|
|
93 1.2656 2.00000
|
|
94 1.2656 2.00000
|
|
95 1.4750 2.00000
|
|
96 1.4834 2.00000
|
|
97 1.4991 2.00000
|
|
98 1.6379 2.00000
|
|
99 1.6379 2.00000
|
|
100 1.8196 2.00000
|
|
101 1.8196 2.00000
|
|
102 1.8267 2.00000
|
|
103 1.8267 2.00000
|
|
104 2.2046 2.00000
|
|
105 2.2046 2.00000
|
|
106 2.2064 2.00000
|
|
107 2.2064 2.00000
|
|
108 2.2198 2.00000
|
|
109 2.2198 2.00000
|
|
110 2.2980 2.00000
|
|
111 2.2980 2.00000
|
|
112 2.5092 2.00000
|
|
113 2.5092 2.00000
|
|
114 2.6154 2.00000
|
|
115 2.6154 2.00000
|
|
116 2.6685 2.00000
|
|
117 2.6685 2.00000
|
|
118 2.7844 2.00000
|
|
119 2.7844 2.00000
|
|
120 2.8092 2.00000
|
|
121 2.8092 2.00000
|
|
122 2.9631 2.00000
|
|
123 2.9631 2.00000
|
|
124 3.1664 2.00000
|
|
125 3.1664 2.00000
|
|
126 3.1859 2.00000
|
|
127 3.2072 2.00000
|
|
128 3.2286 2.00000
|
|
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277 12.0220 0.00000
|
|
278 12.1094 0.00000
|
|
279 12.2445 0.00000
|
|
280 12.4021 0.00000
|
|
281 12.4868 0.00000
|
|
282 12.6704 0.00000
|
|
283 12.7240 0.00000
|
|
284 12.8109 0.00000
|
|
285 12.8743 0.00000
|
|
286 12.9674 0.00000
|
|
287 12.9758 0.00000
|
|
288 12.9836 0.00000
|
|
289 13.0213 0.00000
|
|
290 13.0517 0.00000
|
|
291 13.1276 0.00000
|
|
292 13.1310 0.00000
|
|
293 13.2102 0.00000
|
|
294 13.2483 0.00000
|
|
295 13.2598 0.00000
|
|
296 13.2709 0.00000
|
|
297 13.3081 0.00000
|
|
298 13.3255 0.00000
|
|
299 13.3381 0.00000
|
|
300 13.4782 0.00000
|
|
301 13.5739 0.00000
|
|
302 13.5962 0.00000
|
|
303 13.6678 0.00000
|
|
304 13.6902 0.00000
|
|
305 13.6953 0.00000
|
|
306 13.7135 0.00000
|
|
307 13.7893 0.00000
|
|
308 13.8386 0.00000
|
|
309 13.8553 0.00000
|
|
310 13.8896 0.00000
|
|
311 13.8970 0.00000
|
|
312 13.8999 0.00000
|
|
313 13.9045 0.00000
|
|
314 14.0448 0.00000
|
|
315 14.0450 0.00000
|
|
316 14.0458 0.00000
|
|
317 14.0505 0.00000
|
|
318 14.1300 0.00000
|
|
319 14.1379 0.00000
|
|
320 14.1400 0.00000
|
|
321 14.1631 0.00000
|
|
322 14.2220 0.00000
|
|
323 14.2344 0.00000
|
|
324 14.2377 0.00000
|
|
325 14.2844 0.00000
|
|
326 14.2905 0.00000
|
|
327 14.3090 0.00000
|
|
328 14.3829 0.00000
|
|
329 14.4127 0.00000
|
|
330 14.4488 0.00000
|
|
331 14.5502 0.00000
|
|
332 14.5672 0.00000
|
|
333 14.6604 0.00000
|
|
334 14.6760 0.00000
|
|
335 14.6898 0.00000
|
|
336 14.7064 0.00000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
soft charge-density along one line, spin component 1
|
|
0 1 2 3 4 5 6 7 8 9
|
|
total charge-density along one line
|
|
|
|
pseudopotential strength for first ion, spin component: 1
|
|
18.077 25.219 0.000 0.001 0.001 0.000 0.001 0.001
|
|
25.219 35.186 0.000 0.001 0.001 0.000 0.001 0.001
|
|
0.000 0.000 4.122 0.000 -0.000 7.679 0.000 -0.000
|
|
0.001 0.001 0.000 4.122 -0.000 0.000 7.679 -0.000
|
|
0.001 0.001 -0.000 -0.000 4.122 -0.000 -0.000 7.679
|
|
0.000 0.000 7.679 0.000 -0.000 14.317 0.000 -0.000
|
|
0.001 0.001 0.000 7.679 -0.000 0.000 14.316 -0.000
|
|
0.001 0.001 -0.000 -0.000 7.679 -0.000 -0.000 14.317
|
|
total augmentation occupancy for first ion, spin component: 1
|
|
7.937 -3.578 -0.003 -0.044 0.095 0.001 0.017 -0.033
|
|
-3.578 1.754 0.002 0.024 -0.047 -0.001 -0.009 0.016
|
|
-0.003 0.002 3.943 0.002 -0.096 -1.068 -0.001 0.030
|
|
-0.044 0.024 0.002 3.911 -0.068 -0.001 -1.055 0.022
|
|
0.095 -0.047 -0.096 -0.068 3.943 0.030 0.022 -1.068
|
|
0.001 -0.001 -1.068 -0.001 0.030 0.304 0.000 -0.009
|
|
0.017 -0.009 -0.001 -1.055 0.022 0.000 0.300 -0.007
|
|
-0.033 0.016 0.030 0.022 -1.068 -0.009 -0.007 0.304
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
CHARGE: cpu time 1.6972: real time 1.6993
|
|
FORLOC: cpu time 0.0561: real time 0.0561
|
|
FORNL : cpu time 19.8947: real time 19.9318
|
|
STRESS: cpu time 53.7551: real time 53.9242
|
|
FORCOR: cpu time 0.1232: real time 0.1240
|
|
FORHAR: cpu time 0.0705: real time 0.0718
|
|
MIXING: cpu time 0.0040: real time 0.0040
|
|
OFIELD: cpu time 0.0007: real time 0.0041
|
|
|
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
Direction XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------------
|
|
Alpha Z 710.18971 710.18971 710.18971
|
|
Ewald -6078.16215 -6077.58076 -6003.67825 15.18941 -0.00000 0.00012
|
|
Hartree 671.78544 672.00065 714.99090 5.31499 0.00001 0.00001
|
|
E(xc) -1819.59666 -1819.59175 -1817.94469 -0.05146 -0.00000 -0.00000
|
|
Local -1291.87503 -1293.12594 -1401.34714 -20.41419 -0.00001 -0.00011
|
|
n-local 2163.54624 2163.51076 2149.63921 0.89116 0.00000 0.00002
|
|
augment -367.30884 -367.32024 -366.65553 -0.08134 -0.00000 -0.00000
|
|
Kinetic 6013.25707 6013.00933 6015.48568 1.63237 0.00002 0.00000
|
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
-------------------------------------------------------------------------------------
|
|
Total 1.83578 1.09177 0.67990 2.48095 0.00002 0.00004
|
|
in kB 2.20176 1.30943 0.81544 2.97555 0.00002 0.00005
|
|
external pressure = 1.44 kB Pullay stress = 0.00 kB
|
|
|
|
|
|
VOLUME and BASIS-vectors are now :
|
|
-----------------------------------------------------------------------------
|
|
energy-cutoff : 400.00
|
|
volume of cell : 1335.86
|
|
direct lattice vectors reciprocal lattice vectors
|
|
12.352200000 0.000000000 0.000000000 0.080957238 0.000000000 0.000000000
|
|
0.000000000 10.697300000 0.000000000 0.000000000 0.093481533 0.000000000
|
|
0.000000000 0.000000000 10.109800000 0.000000000 0.000000000 0.098913925
|
|
|
|
length of vectors
|
|
12.352200000 10.697300000 10.109800000 0.080957238 0.093481533 0.098913925
|
|
|
|
|
|
FORCES acting on ions
|
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
-----------------------------------------------------------------------------------------------
|
|
0.128E+01 -.576E-01 -.118E+01 -.104E+01 0.433E-01 0.933E+00 -.687E+00 0.284E-01 0.256E+00 0.675E-06 0.143E-05 0.237E-05
|
|
-.128E+01 0.586E-01 -.118E+01 0.104E+01 -.443E-01 0.934E+00 0.687E+00 -.286E-01 0.256E+00 -.686E-08 -.382E-06 0.158E-07
|
|
-.233E+01 -.754E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.365E-01 -.623E-01 -.220E-05 -.921E-07 -.275E-05
|
|
0.233E+01 0.757E-01 -.883E+00 -.183E+01 -.590E-01 0.959E+00 -.937E+00 -.365E-01 -.624E-01 -.336E-06 0.507E-07 -.239E-07
|
|
0.128E+01 -.587E-01 -.118E+01 -.104E+01 0.444E-01 0.933E+00 -.687E+00 0.286E-01 0.256E+00 0.307E-06 -.457E-06 0.136E-05
|
|
-.128E+01 0.586E-01 -.118E+01 0.104E+01 -.443E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 -.100E-06 -.169E-06 -.431E-06
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.365E-01 -.623E-01 0.495E-06 0.465E-06 -.876E-06
|
|
0.233E+01 0.748E-01 -.883E+00 -.183E+01 -.583E-01 0.960E+00 -.937E+00 -.363E-01 -.623E-01 -.286E-06 -.303E-06 0.738E-07
|
|
0.128E+01 -.585E-01 -.118E+01 -.104E+01 0.442E-01 0.933E+00 -.687E+00 0.285E-01 0.256E+00 0.285E-06 0.471E-06 0.207E-05
|
|
-.128E+01 0.587E-01 -.118E+01 0.104E+01 -.444E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 -.740E-06 -.298E-06 -.152E-05
|
|
-.233E+01 -.754E-01 -.883E+00 0.183E+01 0.588E-01 0.960E+00 0.937E+00 0.364E-01 -.623E-01 0.366E-06 -.186E-06 -.129E-05
|
|
0.233E+01 0.752E-01 -.883E+00 -.183E+01 -.586E-01 0.959E+00 -.937E+00 -.364E-01 -.623E-01 0.629E-06 0.251E-06 -.427E-06
|
|
0.128E+01 -.587E-01 -.118E+01 -.104E+01 0.444E-01 0.934E+00 -.687E+00 0.286E-01 0.256E+00 0.270E-06 -.157E-05 0.232E-05
|
|
-.128E+01 0.585E-01 -.118E+01 0.104E+01 -.442E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 0.314E-06 0.162E-06 -.329E-06
|
|
-.233E+01 -.754E-01 -.883E+00 0.183E+01 0.588E-01 0.960E+00 0.937E+00 0.364E-01 -.623E-01 0.126E-06 -.130E-05 -.561E-06
|
|
0.233E+01 0.751E-01 -.883E+00 -.183E+01 -.585E-01 0.959E+00 -.937E+00 -.364E-01 -.624E-01 0.371E-06 -.470E-07 -.514E-06
|
|
0.128E+01 -.577E-01 -.118E+01 -.104E+01 0.434E-01 0.933E+00 -.687E+00 0.284E-01 0.256E+00 0.115E-05 -.193E-06 0.170E-05
|
|
-.128E+01 0.585E-01 -.118E+01 0.104E+01 -.442E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 0.553E-07 0.206E-06 0.915E-06
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.365E-01 -.623E-01 0.161E-05 0.884E-06 -.136E-05
|
|
0.233E+01 0.756E-01 -.883E+00 -.183E+01 -.590E-01 0.959E+00 -.937E+00 -.364E-01 -.624E-01 0.397E-07 -.573E-06 -.871E-06
|
|
0.128E+01 -.587E-01 -.118E+01 -.104E+01 0.444E-01 0.933E+00 -.687E+00 0.285E-01 0.256E+00 -.377E-06 -.187E-06 0.107E-05
|
|
-.128E+01 0.586E-01 -.118E+01 0.104E+01 -.443E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 -.399E-06 0.587E-06 0.180E-06
|
|
-.233E+01 -.752E-01 -.883E+00 0.183E+01 0.586E-01 0.960E+00 0.937E+00 0.364E-01 -.623E-01 0.335E-06 0.451E-06 -.168E-05
|
|
0.233E+01 0.749E-01 -.883E+00 -.183E+01 -.584E-01 0.960E+00 -.937E+00 -.363E-01 -.623E-01 0.146E-06 -.438E-06 -.460E-06
|
|
0.128E+01 -.586E-01 -.118E+01 -.104E+01 0.443E-01 0.933E+00 -.687E+00 0.285E-01 0.256E+00 -.927E-08 0.399E-06 0.166E-05
|
|
-.128E+01 0.585E-01 -.118E+01 0.104E+01 -.442E-01 0.933E+00 0.687E+00 -.285E-01 0.256E+00 0.404E-06 -.363E-06 -.386E-07
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.364E-01 -.623E-01 0.654E-06 -.473E-06 -.157E-05
|
|
0.233E+01 0.752E-01 -.883E+00 -.183E+01 -.586E-01 0.959E+00 -.937E+00 -.364E-01 -.624E-01 -.353E-06 0.783E-06 -.477E-06
|
|
0.128E+01 -.587E-01 -.118E+01 -.104E+01 0.444E-01 0.933E+00 -.687E+00 0.285E-01 0.256E+00 0.312E-06 -.926E-06 0.251E-05
|
|
-.128E+01 0.584E-01 -.118E+01 0.104E+01 -.441E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 -.392E-08 0.128E-06 -.378E-06
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.364E-01 -.623E-01 0.403E-06 -.968E-07 -.106E-05
|
|
0.233E+01 0.751E-01 -.883E+00 -.183E+01 -.585E-01 0.959E+00 -.937E+00 -.364E-01 -.624E-01 -.617E-06 0.207E-06 -.479E-06
|
|
0.128E+01 -.577E-01 -.118E+01 -.104E+01 0.434E-01 0.933E+00 -.687E+00 0.284E-01 0.256E+00 -.951E-07 -.309E-06 0.134E-05
|
|
-.128E+01 0.585E-01 -.118E+01 0.104E+01 -.442E-01 0.933E+00 0.687E+00 -.285E-01 0.256E+00 -.184E-06 0.655E-06 0.687E-06
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.365E-01 -.623E-01 0.942E-06 0.557E-07 -.102E-05
|
|
0.233E+01 0.756E-01 -.883E+00 -.183E+01 -.590E-01 0.959E+00 -.937E+00 -.364E-01 -.624E-01 -.523E-07 0.148E-06 -.723E-06
|
|
0.128E+01 -.586E-01 -.118E+01 -.104E+01 0.444E-01 0.933E+00 -.687E+00 0.285E-01 0.256E+00 0.284E-06 -.203E-06 0.138E-05
|
|
-.128E+01 0.586E-01 -.118E+01 0.104E+01 -.443E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 -.395E-06 -.453E-06 0.831E-06
|
|
-.233E+01 -.752E-01 -.883E+00 0.183E+01 0.586E-01 0.960E+00 0.937E+00 0.364E-01 -.623E-01 0.654E-06 -.548E-06 -.164E-05
|
|
0.233E+01 0.749E-01 -.883E+00 -.183E+01 -.584E-01 0.960E+00 -.937E+00 -.363E-01 -.623E-01 0.280E-06 -.263E-06 -.141E-05
|
|
0.128E+01 -.586E-01 -.118E+01 -.104E+01 0.443E-01 0.933E+00 -.687E+00 0.286E-01 0.256E+00 0.280E-06 -.399E-06 0.210E-05
|
|
-.128E+01 0.585E-01 -.118E+01 0.104E+01 -.442E-01 0.933E+00 0.687E+00 -.285E-01 0.256E+00 0.179E-06 0.779E-06 0.116E-05
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.364E-01 -.623E-01 -.265E-06 -.546E-06 -.172E-05
|
|
0.233E+01 0.752E-01 -.883E+00 -.183E+01 -.586E-01 0.959E+00 -.937E+00 -.364E-01 -.623E-01 0.326E-06 0.499E-06 -.470E-06
|
|
0.128E+01 -.587E-01 -.118E+01 -.104E+01 0.444E-01 0.934E+00 -.687E+00 0.285E-01 0.256E+00 -.311E-06 0.665E-06 0.144E-05
|
|
-.128E+01 0.585E-01 -.118E+01 0.104E+01 -.441E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 -.748E-06 -.238E-06 0.147E-06
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.364E-01 -.623E-01 -.985E-07 0.102E-05 -.161E-05
|
|
0.233E+01 0.751E-01 -.883E+00 -.183E+01 -.585E-01 0.959E+00 -.937E+00 -.364E-01 -.624E-01 -.642E-06 -.677E-06 -.915E-06
|
|
0.128E+01 -.578E-01 -.118E+01 -.104E+01 0.435E-01 0.934E+00 -.687E+00 0.284E-01 0.256E+00 -.161E-05 0.923E-06 0.225E-05
|
|
-.128E+01 0.583E-01 -.118E+01 0.104E+01 -.441E-01 0.933E+00 0.687E+00 -.285E-01 0.256E+00 -.260E-06 -.145E-06 -.990E-07
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.365E-01 -.624E-01 0.747E-07 0.268E-06 -.209E-05
|
|
0.233E+01 0.756E-01 -.883E+00 -.183E+01 -.590E-01 0.959E+00 -.937E+00 -.364E-01 -.624E-01 0.165E-06 0.935E-06 -.259E-06
|
|
0.128E+01 -.586E-01 -.118E+01 -.104E+01 0.444E-01 0.933E+00 -.687E+00 0.285E-01 0.256E+00 0.135E-06 -.792E-07 0.158E-05
|
|
-.128E+01 0.586E-01 -.118E+01 0.104E+01 -.443E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 0.559E-06 -.898E-06 0.145E-05
|
|
-.233E+01 -.752E-01 -.883E+00 0.183E+01 0.586E-01 0.959E+00 0.937E+00 0.364E-01 -.623E-01 -.126E-05 -.745E-06 -.134E-05
|
|
0.233E+01 0.749E-01 -.883E+00 -.183E+01 -.584E-01 0.960E+00 -.937E+00 -.363E-01 -.623E-01 -.359E-06 -.527E-06 -.640E-06
|
|
0.128E+01 -.588E-01 -.118E+01 -.104E+01 0.444E-01 0.934E+00 -.687E+00 0.286E-01 0.256E+00 -.293E-06 -.196E-07 0.136E-05
|
|
-.128E+01 0.584E-01 -.118E+01 0.104E+01 -.441E-01 0.933E+00 0.687E+00 -.285E-01 0.256E+00 -.256E-06 0.706E-06 0.109E-05
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.364E-01 -.623E-01 -.497E-06 -.503E-06 -.954E-06
|
|
0.233E+01 0.752E-01 -.883E+00 -.183E+01 -.586E-01 0.959E+00 -.937E+00 -.364E-01 -.623E-01 -.763E-06 -.218E-06 -.608E-06
|
|
0.128E+01 -.586E-01 -.118E+01 -.104E+01 0.444E-01 0.934E+00 -.687E+00 0.285E-01 0.256E+00 0.838E-07 0.476E-06 0.943E-06
|
|
-.128E+01 0.585E-01 -.118E+01 0.104E+01 -.442E-01 0.933E+00 0.687E+00 -.286E-01 0.256E+00 0.723E-07 -.272E-06 0.161E-06
|
|
-.233E+01 -.753E-01 -.883E+00 0.183E+01 0.587E-01 0.960E+00 0.937E+00 0.364E-01 -.624E-01 -.152E-06 0.129E-05 -.149E-05
|
|
0.233E+01 0.752E-01 -.883E+00 -.183E+01 -.586E-01 0.959E+00 -.937E+00 -.364E-01 -.623E-01 0.682E-06 0.239E-06 -.376E-06
|
|
-.117E+01 -.465E-01 0.105E+01 0.133E+01 0.605E-01 -.100E+01 0.362E+00 0.600E-02 -.613E-01 -.251E-06 0.114E-07 0.499E-06
|
|
0.117E+01 0.471E-01 0.105E+01 -.133E+01 -.610E-01 -.100E+01 -.362E+00 -.612E-02 -.613E-01 0.604E-06 -.989E-07 -.767E-06
|
|
-.110E+01 0.315E-01 0.583E+00 0.134E+01 -.419E-01 -.890E+00 0.184E+00 -.367E-02 0.299E+00 0.258E-07 0.163E-06 0.747E-06
|
|
0.110E+01 -.312E-01 0.583E+00 -.134E+01 0.416E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 -.221E-06 0.128E-07 -.931E-07
|
|
-.117E+01 -.474E-01 0.105E+01 0.133E+01 0.613E-01 -.100E+01 0.362E+00 0.612E-02 -.613E-01 -.299E-06 -.122E-06 0.196E-06
|
|
0.117E+01 0.474E-01 0.105E+01 -.133E+01 -.613E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 -.225E-06 0.118E-06 -.104E-05
|
|
-.110E+01 0.312E-01 0.583E+00 0.134E+01 -.416E-01 -.891E+00 0.184E+00 -.369E-02 0.299E+00 0.297E-07 0.368E-06 0.707E-06
|
|
0.110E+01 -.313E-01 0.583E+00 -.134E+01 0.417E-01 -.890E+00 -.184E+00 0.372E-02 0.299E+00 0.842E-07 -.230E-07 -.621E-08
|
|
-.117E+01 -.475E-01 0.105E+01 0.133E+01 0.614E-01 -.100E+01 0.362E+00 0.609E-02 -.613E-01 -.149E-06 0.281E-06 0.255E-06
|
|
0.117E+01 0.471E-01 0.105E+01 -.133E+01 -.610E-01 -.100E+01 -.362E+00 -.613E-02 -.613E-01 -.267E-06 -.113E-06 -.120E-05
|
|
-.110E+01 0.313E-01 0.583E+00 0.134E+01 -.417E-01 -.890E+00 0.184E+00 -.372E-02 0.299E+00 0.197E-06 -.205E-07 0.757E-06
|
|
0.110E+01 -.314E-01 0.583E+00 -.134E+01 0.419E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 0.381E-06 -.144E-07 -.119E-06
|
|
-.117E+01 -.475E-01 0.105E+01 0.133E+01 0.614E-01 -.100E+01 0.362E+00 0.613E-02 -.613E-01 -.196E-07 -.177E-06 0.502E-06
|
|
0.117E+01 0.472E-01 0.105E+01 -.133E+01 -.611E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 0.219E-06 -.185E-07 -.835E-06
|
|
-.110E+01 0.314E-01 0.583E+00 0.134E+01 -.418E-01 -.890E+00 0.184E+00 -.371E-02 0.299E+00 0.211E-06 -.530E-06 0.115E-05
|
|
0.110E+01 -.313E-01 0.583E+00 -.134E+01 0.417E-01 -.890E+00 -.184E+00 0.372E-02 0.299E+00 0.158E-06 -.133E-06 -.510E-06
|
|
-.117E+01 -.464E-01 0.105E+01 0.133E+01 0.603E-01 -.100E+01 0.362E+00 0.602E-02 -.613E-01 -.898E-07 -.223E-06 0.767E-07
|
|
0.117E+01 0.472E-01 0.105E+01 -.133E+01 -.611E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 0.323E-06 -.454E-07 -.832E-06
|
|
-.110E+01 0.315E-01 0.583E+00 0.134E+01 -.419E-01 -.890E+00 0.184E+00 -.367E-02 0.299E+00 0.877E-06 0.949E-07 0.104E-05
|
|
0.110E+01 -.312E-01 0.583E+00 -.134E+01 0.416E-01 -.890E+00 -.184E+00 0.372E-02 0.299E+00 0.132E-06 -.849E-07 -.366E-06
|
|
-.117E+01 -.474E-01 0.105E+01 0.133E+01 0.613E-01 -.100E+01 0.362E+00 0.612E-02 -.613E-01 -.453E-06 -.197E-07 0.168E-06
|
|
0.117E+01 0.474E-01 0.105E+01 -.133E+01 -.613E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 0.684E-06 0.550E-06 -.874E-06
|
|
-.110E+01 0.311E-01 0.583E+00 0.134E+01 -.415E-01 -.891E+00 0.184E+00 -.370E-02 0.299E+00 0.239E-06 -.827E-07 0.427E-06
|
|
0.110E+01 -.314E-01 0.583E+00 -.134E+01 0.418E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 0.599E-07 0.123E-07 0.236E-06
|
|
-.117E+01 -.474E-01 0.105E+01 0.133E+01 0.613E-01 -.100E+01 0.362E+00 0.611E-02 -.613E-01 -.418E-06 0.322E-06 0.241E-06
|
|
0.117E+01 0.472E-01 0.105E+01 -.133E+01 -.611E-01 -.100E+01 -.362E+00 -.612E-02 -.613E-01 0.923E-06 0.760E-07 -.702E-06
|
|
-.110E+01 0.312E-01 0.583E+00 0.134E+01 -.417E-01 -.890E+00 0.184E+00 -.372E-02 0.299E+00 -.144E-07 0.957E-07 0.570E-06
|
|
0.110E+01 -.314E-01 0.583E+00 -.134E+01 0.419E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 0.177E-06 0.135E-06 0.878E-07
|
|
-.117E+01 -.475E-01 0.105E+01 0.133E+01 0.614E-01 -.100E+01 0.362E+00 0.613E-02 -.613E-01 -.216E-06 -.283E-06 0.303E-06
|
|
0.117E+01 0.472E-01 0.105E+01 -.133E+01 -.611E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 0.603E-06 -.394E-06 -.794E-06
|
|
-.110E+01 0.313E-01 0.583E+00 0.134E+01 -.417E-01 -.890E+00 0.184E+00 -.372E-02 0.299E+00 0.513E-07 0.352E-07 0.833E-06
|
|
0.110E+01 -.314E-01 0.583E+00 -.134E+01 0.418E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 0.687E-07 -.130E-06 -.156E-06
|
|
-.117E+01 -.464E-01 0.105E+01 0.133E+01 0.603E-01 -.100E+01 0.362E+00 0.602E-02 -.613E-01 -.281E-06 0.317E-07 -.129E-06
|
|
0.117E+01 0.472E-01 0.105E+01 -.133E+01 -.611E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 0.244E-06 -.218E-06 -.672E-06
|
|
-.110E+01 0.315E-01 0.583E+00 0.134E+01 -.419E-01 -.890E+00 0.184E+00 -.367E-02 0.299E+00 0.165E-06 0.125E-06 0.542E-06
|
|
0.110E+01 -.312E-01 0.583E+00 -.134E+01 0.416E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 0.161E-06 -.649E-07 0.185E-06
|
|
-.117E+01 -.474E-01 0.105E+01 0.133E+01 0.613E-01 -.100E+01 0.362E+00 0.612E-02 -.613E-01 -.113E-06 -.820E-07 0.292E-07
|
|
0.117E+01 0.474E-01 0.105E+01 -.133E+01 -.613E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 0.582E-06 -.946E-07 -.572E-06
|
|
-.110E+01 0.311E-01 0.583E+00 0.134E+01 -.415E-01 -.891E+00 0.184E+00 -.370E-02 0.299E+00 0.131E-06 -.261E-06 0.466E-06
|
|
0.110E+01 -.314E-01 0.583E+00 -.134E+01 0.418E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 0.103E-06 -.167E-06 0.290E-06
|
|
-.117E+01 -.474E-01 0.105E+01 0.133E+01 0.613E-01 -.100E+01 0.362E+00 0.611E-02 -.613E-01 -.354E-06 -.181E-06 0.876E-07
|
|
0.117E+01 0.472E-01 0.105E+01 -.133E+01 -.612E-01 -.100E+01 -.362E+00 -.612E-02 -.613E-01 0.519E-06 0.455E-06 -.695E-06
|
|
-.110E+01 0.313E-01 0.583E+00 0.134E+01 -.417E-01 -.890E+00 0.184E+00 -.372E-02 0.299E+00 0.106E-06 -.227E-07 0.520E-06
|
|
0.110E+01 -.314E-01 0.583E+00 -.134E+01 0.418E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 -.470E-07 0.974E-07 0.196E-06
|
|
-.117E+01 -.475E-01 0.105E+01 0.133E+01 0.614E-01 -.100E+01 0.362E+00 0.613E-02 -.613E-01 -.596E-06 0.588E-07 0.375E-07
|
|
0.117E+01 0.472E-01 0.105E+01 -.133E+01 -.611E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 0.201E-06 0.266E-08 -.819E-06
|
|
-.110E+01 0.313E-01 0.583E+00 0.134E+01 -.417E-01 -.890E+00 0.184E+00 -.372E-02 0.299E+00 -.599E-07 0.284E-06 0.521E-06
|
|
0.110E+01 -.314E-01 0.583E+00 -.134E+01 0.418E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 -.115E-06 0.515E-08 0.186E-06
|
|
-.117E+01 -.463E-01 0.105E+01 0.133E+01 0.602E-01 -.100E+01 0.362E+00 0.604E-02 -.613E-01 -.443E-06 0.187E-06 0.387E-06
|
|
0.117E+01 0.473E-01 0.105E+01 -.133E+01 -.613E-01 -.100E+01 -.362E+00 -.609E-02 -.613E-01 0.727E-07 -.303E-06 -.756E-06
|
|
-.110E+01 0.315E-01 0.583E+00 0.134E+01 -.419E-01 -.890E+00 0.184E+00 -.367E-02 0.299E+00 -.407E-06 0.330E-06 0.303E-06
|
|
0.110E+01 -.312E-01 0.583E+00 -.134E+01 0.416E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 0.344E-06 0.191E-06 0.568E-06
|
|
-.117E+01 -.474E-01 0.105E+01 0.133E+01 0.613E-01 -.100E+01 0.362E+00 0.612E-02 -.613E-01 -.300E-06 -.126E-06 -.825E-07
|
|
0.117E+01 0.473E-01 0.105E+01 -.133E+01 -.613E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 0.220E-06 -.377E-06 -.667E-06
|
|
-.110E+01 0.310E-01 0.583E+00 0.134E+01 -.414E-01 -.891E+00 0.184E+00 -.371E-02 0.299E+00 -.490E-06 -.366E-07 0.629E-06
|
|
0.110E+01 -.315E-01 0.583E+00 -.134E+01 0.419E-01 -.890E+00 -.184E+00 0.370E-02 0.299E+00 0.128E-06 -.399E-06 0.109E-06
|
|
-.117E+01 -.472E-01 0.105E+01 0.133E+01 0.611E-01 -.100E+01 0.362E+00 0.613E-02 -.613E-01 -.243E-06 -.888E-07 0.102E-06
|
|
0.117E+01 0.474E-01 0.105E+01 -.133E+01 -.613E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 -.370E-06 0.356E-06 -.113E-05
|
|
-.110E+01 0.313E-01 0.583E+00 0.134E+01 -.417E-01 -.890E+00 0.184E+00 -.372E-02 0.299E+00 -.141E-06 -.200E-06 0.706E-06
|
|
0.110E+01 -.314E-01 0.583E+00 -.134E+01 0.418E-01 -.890E+00 -.184E+00 0.371E-02 0.299E+00 0.673E-08 -.116E-06 0.318E-07
|
|
-.117E+01 -.475E-01 0.105E+01 0.133E+01 0.614E-01 -.100E+01 0.362E+00 0.613E-02 -.613E-01 -.292E-06 0.154E-06 0.484E-07
|
|
0.117E+01 0.472E-01 0.105E+01 -.133E+01 -.611E-01 -.100E+01 -.362E+00 -.610E-02 -.613E-01 0.201E-06 0.299E-06 -.745E-06
|
|
-.110E+01 0.312E-01 0.583E+00 0.134E+01 -.415E-01 -.890E+00 0.184E+00 -.373E-02 0.299E+00 -.121E-06 0.277E-08 0.574E-06
|
|
0.110E+01 -.315E-01 0.583E+00 -.134E+01 0.420E-01 -.891E+00 -.184E+00 0.370E-02 0.299E+00 0.304E-06 0.239E-06 0.121E-06
|
|
-----------------------------------------------------------------------------------------------
|
|
-.115E-03 -.260E-04 -.138E+02 -.205E-12 0.150E-12 0.484E-13 0.112E-03 0.270E-04 0.138E+02 0.253E-05 -.119E-06 0.574E-06
|
|
|
|
|
|
POSITION TOTAL-FORCE (eV/Angst)
|
|
-----------------------------------------------------------------------------------
|
|
1.55141 0.89144 2.52649 -0.452144 0.014110 0.010590
|
|
1.53664 4.45721 7.58139 0.452155 -0.014263 0.010629
|
|
12.34509 10.69730 10.10826 0.435037 0.019872 0.014061
|
|
0.00711 0.00000 5.05336 -0.435029 -0.019825 0.013999
|
|
0.00739 3.56576 2.52649 -0.452225 0.014268 0.010625
|
|
12.34481 1.78289 7.58139 0.452225 -0.014246 0.010620
|
|
1.53692 2.67433 10.10826 0.434957 0.019836 0.014023
|
|
1.55113 2.67433 5.05336 -0.434952 -0.019770 0.014047
|
|
1.55141 6.24009 2.52649 -0.452150 0.014240 0.010600
|
|
1.53664 9.80586 7.58139 0.452155 -0.014263 0.010627
|
|
12.34509 5.34865 10.10826 0.435035 0.019836 0.014047
|
|
0.00711 5.34865 5.05336 -0.435034 -0.019837 0.014018
|
|
0.00739 8.91441 2.52649 -0.452225 0.014267 0.010618
|
|
12.34481 7.13154 7.58139 0.452225 -0.014252 0.010616
|
|
1.53692 8.02298 10.10826 0.434957 0.019836 0.014036
|
|
1.55113 8.02298 5.05336 -0.434953 -0.019819 0.014029
|
|
4.63946 0.89144 2.52649 -0.452122 0.014120 0.010604
|
|
4.62469 4.45721 7.58139 0.452128 -0.014249 0.010612
|
|
3.08095 10.69730 10.10826 0.434933 0.019867 0.014052
|
|
3.09515 0.00000 5.05336 -0.434925 -0.019820 0.014001
|
|
3.09544 3.56576 2.52649 -0.452121 0.014264 0.010622
|
|
3.08066 1.78289 7.58139 0.452121 -0.014242 0.010617
|
|
4.62497 2.67433 10.10826 0.434938 0.019825 0.014030
|
|
4.63918 2.67433 5.05336 -0.434937 -0.019778 0.014038
|
|
4.63946 6.24009 2.52649 -0.452128 0.014250 0.010615
|
|
4.62469 9.80586 7.58139 0.452128 -0.014249 0.010610
|
|
3.08095 5.34865 10.10826 0.434931 0.019830 0.014038
|
|
3.09515 5.34865 5.05336 -0.434930 -0.019832 0.014020
|
|
3.09544 8.91441 2.52649 -0.452121 0.014263 0.010614
|
|
3.08066 7.13154 7.58139 0.452121 -0.014248 0.010614
|
|
4.62497 8.02298 10.10826 0.434938 0.019825 0.014044
|
|
4.63918 8.02298 5.05336 -0.434938 -0.019827 0.014020
|
|
7.72751 0.89144 2.52649 -0.452122 0.014119 0.010602
|
|
7.71274 4.45721 7.58139 0.452128 -0.014251 0.010614
|
|
6.16900 10.69730 10.10826 0.434941 0.019867 0.014058
|
|
6.18320 0.00000 5.05336 -0.434933 -0.019820 0.013995
|
|
6.18349 3.56576 2.52649 -0.452128 0.014264 0.010622
|
|
6.16871 1.78289 7.58139 0.452129 -0.014242 0.010617
|
|
7.71302 2.67433 10.10826 0.434938 0.019826 0.014035
|
|
7.72723 2.67433 5.05336 -0.434937 -0.019777 0.014033
|
|
7.72751 6.24009 2.52649 -0.452128 0.014248 0.010613
|
|
7.71274 9.80586 7.58139 0.452128 -0.014251 0.010612
|
|
6.16900 5.34865 10.10826 0.434939 0.019830 0.014044
|
|
6.18320 5.34865 5.05336 -0.434938 -0.019831 0.014014
|
|
6.18349 8.91441 2.52649 -0.452129 0.014264 0.010615
|
|
6.16871 7.13154 7.58139 0.452129 -0.014248 0.010613
|
|
7.71302 8.02298 10.10826 0.434938 0.019827 0.014048
|
|
7.72723 8.02298 5.05336 -0.434938 -0.019826 0.014015
|
|
10.81556 0.89144 2.52649 -0.452149 0.014132 0.010620
|
|
10.80079 4.45721 7.58139 0.452150 -0.014241 0.010599
|
|
9.25705 10.69730 10.10826 0.434933 0.019867 0.014064
|
|
9.27125 0.00000 5.05336 -0.434925 -0.019820 0.013990
|
|
9.27154 3.56576 2.52649 -0.452121 0.014264 0.010622
|
|
9.25676 1.78289 7.58139 0.452121 -0.014242 0.010617
|
|
10.80107 2.67433 10.10826 0.434954 0.019818 0.014044
|
|
10.81528 2.67433 5.05336 -0.434955 -0.019788 0.014026
|
|
10.81556 6.24009 2.52649 -0.452155 0.014262 0.010630
|
|
10.80079 9.80586 7.58139 0.452150 -0.014241 0.010597
|
|
9.25705 5.34865 10.10826 0.434931 0.019830 0.014049
|
|
9.27125 5.34865 5.05336 -0.434930 -0.019831 0.014008
|
|
9.27154 8.91441 2.52649 -0.452121 0.014264 0.010615
|
|
9.25676 7.13154 7.58139 0.452121 -0.014248 0.010613
|
|
10.80107 8.02298 10.10826 0.434954 0.019819 0.014058
|
|
10.81528 8.02298 5.05336 -0.434956 -0.019837 0.014008
|
|
1.52403 0.89144 4.42750 0.523498 0.019941 -0.016288
|
|
1.56402 4.45721 9.48240 -0.523498 -0.020029 -0.016266
|
|
12.33610 10.69730 1.89353 0.421212 -0.014082 -0.008354
|
|
0.01610 0.00000 6.94843 -0.421218 0.014126 -0.008367
|
|
12.33220 3.56576 4.42750 0.523536 0.020048 -0.016272
|
|
0.02000 1.78289 9.48240 -0.523537 -0.020049 -0.016280
|
|
1.52793 2.67433 1.89353 0.421172 -0.014079 -0.008395
|
|
1.56012 2.67433 6.94843 -0.421168 0.014119 -0.008361
|
|
1.52403 6.24009 4.42750 0.523504 0.020048 -0.016287
|
|
1.56402 9.80586 9.48240 -0.523499 -0.020042 -0.016277
|
|
12.33610 5.34865 1.89353 0.421218 -0.014129 -0.008376
|
|
0.01610 5.34865 6.94843 -0.421218 0.014126 -0.008365
|
|
12.33220 8.91441 4.42750 0.523536 0.020061 -0.016268
|
|
0.02000 7.13154 9.48240 -0.523537 -0.020038 -0.016285
|
|
1.52793 8.02298 1.89353 0.421173 -0.014132 -0.008377
|
|
1.56012 8.02298 6.94843 -0.421168 0.014117 -0.008362
|
|
4.61208 0.89144 4.42750 0.523463 0.019931 -0.016271
|
|
4.65207 4.45721 9.48240 -0.523470 -0.020034 -0.016279
|
|
3.07196 10.69730 1.89353 0.421135 -0.014078 -0.008350
|
|
3.10414 0.00000 6.94843 -0.421140 0.014122 -0.008367
|
|
3.06805 3.56576 4.42750 0.523466 0.020045 -0.016275
|
|
3.10805 1.78289 9.48240 -0.523467 -0.020046 -0.016273
|
|
4.61598 2.67433 1.89353 0.421144 -0.014070 -0.008391
|
|
4.64817 2.67433 6.94843 -0.421145 0.014124 -0.008362
|
|
4.61208 6.24009 4.42750 0.523469 0.020038 -0.016270
|
|
4.65207 9.80586 9.48240 -0.523472 -0.020047 -0.016291
|
|
3.07196 5.34865 1.89353 0.421141 -0.014125 -0.008372
|
|
3.10414 5.34865 6.94843 -0.421141 0.014122 -0.008365
|
|
3.06805 8.91441 4.42750 0.523466 0.020057 -0.016271
|
|
3.10805 7.13154 9.48240 -0.523467 -0.020035 -0.016278
|
|
4.61598 8.02298 1.89353 0.421145 -0.014123 -0.008373
|
|
4.64817 8.02298 6.94843 -0.421145 0.014122 -0.008364
|
|
7.70013 0.89144 4.42750 0.523464 0.019931 -0.016269
|
|
7.74012 4.45721 9.48240 -0.523470 -0.020034 -0.016281
|
|
6.16001 10.69730 1.89353 0.421138 -0.014078 -0.008352
|
|
6.19219 0.00000 6.94843 -0.421144 0.014122 -0.008365
|
|
6.15610 3.56576 4.42750 0.523469 0.020045 -0.016270
|
|
6.19610 1.78289 9.48240 -0.523470 -0.020046 -0.016278
|
|
7.70403 2.67433 1.89353 0.421144 -0.014071 -0.008392
|
|
7.73622 2.67433 6.94843 -0.421145 0.014123 -0.008361
|
|
7.70013 6.24009 4.42750 0.523469 0.020038 -0.016268
|
|
7.74012 9.80586 9.48240 -0.523472 -0.020047 -0.016293
|
|
6.16001 5.34865 1.89353 0.421144 -0.014125 -0.008374
|
|
6.19219 5.34865 6.94843 -0.421144 0.014122 -0.008362
|
|
6.15610 8.91441 4.42750 0.523469 0.020057 -0.016266
|
|
6.19610 7.13154 9.48240 -0.523470 -0.020035 -0.016283
|
|
7.70403 8.02298 1.89353 0.421145 -0.014124 -0.008375
|
|
7.73622 8.02298 6.94843 -0.421145 0.014121 -0.008362
|
|
10.78818 0.89144 4.42750 0.523491 0.019925 -0.016255
|
|
10.82817 4.45721 9.48240 -0.523504 -0.020044 -0.016298
|
|
9.24806 10.69730 1.89353 0.421135 -0.014079 -0.008354
|
|
9.28024 0.00000 6.94843 -0.421140 0.014122 -0.008363
|
|
9.24415 3.56576 4.42750 0.523466 0.020045 -0.016265
|
|
9.28415 1.78289 9.48240 -0.523467 -0.020046 -0.016283
|
|
10.79208 2.67433 1.89353 0.421167 -0.014066 -0.008391
|
|
10.82427 2.67433 6.94843 -0.421173 0.014132 -0.008365
|
|
10.78818 6.24009 4.42750 0.523497 0.020033 -0.016255
|
|
10.82817 9.80586 9.48240 -0.523506 -0.020058 -0.016310
|
|
9.24806 5.34865 1.89353 0.421141 -0.014125 -0.008376
|
|
9.28024 5.34865 6.94843 -0.421141 0.014122 -0.008360
|
|
9.24415 8.91441 4.42750 0.523466 0.020058 -0.016261
|
|
9.28415 7.13154 9.48240 -0.523467 -0.020035 -0.016288
|
|
10.79208 8.02298 1.89353 0.421168 -0.014119 -0.008374
|
|
10.82427 8.02298 6.94843 -0.421173 0.014130 -0.008366
|
|
-----------------------------------------------------------------------------------
|
|
total drift: -0.000001 0.000001 0.005562
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
---------------------------------------------------
|
|
free energy TOTEN = -963.87980405 eV
|
|
|
|
energy without entropy= -963.87980405 energy(sigma->0) = -963.87980405
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
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POTLOK: cpu time 0.1248: real time 0.1250
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response reoptimize wavefunctions
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
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HAMIL1: cpu time 29.2509: real time 29.2914
|
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LRDIAG: cpu time 1.6453: real time 1.6511
|
|
LRDIIS: cpu time 77.2134: real time 77.5861
|
|
--------------------------------------------
|
|
LOOP: cpu time 108.1098: real time 108.5289
|
|
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|
free energy TOTEN = -2651.90967853 eV
|
|
---------------------------------------------------
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|
----------------------------------------- Iteration 1( 2) ---------------------------------------
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|
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HAMIL1: cpu time 28.9442: real time 29.1667
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LRDIAG: cpu time 1.6438: real time 1.6489
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LRDIIS: cpu time 46.1340: real time 46.3536
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.7220: real time 77.1691
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|
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|
free energy TOTEN = -1861.79081533 eV
|
|
---------------------------------------------------
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|
----------------------------------------- Iteration 1( 3) ---------------------------------------
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HAMIL1: cpu time 29.0693: real time 29.1750
|
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LRDIAG: cpu time 1.6121: real time 1.6172
|
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LRDIIS: cpu time 47.4297: real time 47.6478
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.1112: real time 78.4400
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|
free energy TOTEN = -1865.25096216 eV
|
|
---------------------------------------------------
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|
----------------------------------------- Iteration 1( 4) ---------------------------------------
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LRDIAG: cpu time 1.6289: real time 1.6336
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LRDIIS: cpu time 49.6820: real time 49.7831
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.3109: real time 51.4168
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|
|
free energy TOTEN = -1865.43069767 eV
|
|
---------------------------------------------------
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|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
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|
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LRDIAG: cpu time 1.6165: real time 1.6179
|
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LRDIIS: cpu time 51.2051: real time 51.3221
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.8217: real time 52.9399
|
|
|
|
free energy TOTEN = -1865.44947410 eV
|
|
---------------------------------------------------
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|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
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|
|
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LRDIAG: cpu time 1.6168: real time 1.6181
|
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LRDIIS: cpu time 54.7503: real time 54.9340
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.3672: real time 56.5521
|
|
|
|
free energy TOTEN = -1865.45120791 eV
|
|
---------------------------------------------------
|
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|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
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|
|
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LRDIAG: cpu time 1.6153: real time 1.6187
|
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LRDIIS: cpu time 58.3643: real time 58.6382
|
|
--------------------------------------------
|
|
LOOP: cpu time 59.9797: real time 60.2569
|
|
|
|
free energy TOTEN = -1865.45108245 eV
|
|
---------------------------------------------------
|
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|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
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|
|
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LRDIAG: cpu time 1.6142: real time 1.6189
|
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LRDIIS: cpu time 61.1240: real time 61.4264
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.7382: real time 63.0452
|
|
|
|
free energy TOTEN = -1865.45014463 eV
|
|
---------------------------------------------------
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|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
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|
|
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LRDIAG: cpu time 1.6141: real time 1.6195
|
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LRDIIS: cpu time 62.2685: real time 62.5768
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.8827: real time 64.1963
|
|
|
|
free energy TOTEN = -1865.45014759 eV
|
|
---------------------------------------------------
|
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|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
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|
|
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LRDIAG: cpu time 1.6546: real time 1.6569
|
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LRDIIS: cpu time 62.9375: real time 63.0707
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.5921: real time 64.7275
|
|
|
|
free energy TOTEN = -1865.45077015 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
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|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 2
|
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|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
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|
|
HAMIL1: cpu time 29.3572: real time 29.4755
|
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LRDIAG: cpu time 1.6423: real time 1.6449
|
|
LRDIIS: cpu time 77.2287: real time 77.4301
|
|
--------------------------------------------
|
|
LOOP: cpu time 108.2284: real time 108.5507
|
|
|
|
free energy TOTEN = -2639.16245636 eV
|
|
---------------------------------------------------
|
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|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
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|
|
|
HAMIL1: cpu time 29.3521: real time 29.4045
|
|
LRDIAG: cpu time 1.6758: real time 1.6868
|
|
LRDIIS: cpu time 46.3381: real time 46.4000
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.3660: real time 77.4913
|
|
|
|
free energy TOTEN = -1861.97328472 eV
|
|
---------------------------------------------------
|
|
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|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.2595: real time 29.3621
|
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LRDIAG: cpu time 1.6173: real time 1.6184
|
|
LRDIIS: cpu time 48.2191: real time 48.3008
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.0961: real time 79.2813
|
|
|
|
free energy TOTEN = -1865.36495268 eV
|
|
---------------------------------------------------
|
|
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|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6164: real time 1.6177
|
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LRDIIS: cpu time 50.1109: real time 50.2331
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.7273: real time 51.8508
|
|
|
|
free energy TOTEN = -1865.52859257 eV
|
|
---------------------------------------------------
|
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|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6164: real time 1.6180
|
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LRDIIS: cpu time 51.1125: real time 51.2759
|
|
--------------------------------------------
|
|
LOOP: cpu time 52.7289: real time 52.8939
|
|
|
|
free energy TOTEN = -1865.54721480 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
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|
|
|
LRDIAG: cpu time 1.6406: real time 1.6418
|
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LRDIIS: cpu time 54.9747: real time 55.1098
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.6152: real time 56.7515
|
|
|
|
free energy TOTEN = -1865.55229178 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6154: real time 1.6174
|
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LRDIIS: cpu time 58.7138: real time 58.8419
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.3292: real time 60.4593
|
|
|
|
free energy TOTEN = -1865.55352538 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6163: real time 1.6187
|
|
LRDIIS: cpu time 60.8533: real time 61.1061
|
|
--------------------------------------------
|
|
LOOP: cpu time 62.4696: real time 62.7248
|
|
|
|
free energy TOTEN = -1865.55386278 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6163: real time 1.6179
|
|
LRDIIS: cpu time 61.9380: real time 62.0938
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.5543: real time 63.7155
|
|
|
|
free energy TOTEN = -1865.55387806 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6608: real time 1.6669
|
|
LRDIIS: cpu time 62.5416: real time 62.6837
|
|
--------------------------------------------
|
|
LOOP: cpu time 64.2024: real time 64.3468
|
|
|
|
free energy TOTEN = -1865.55391636 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response G [H, r] |phi>, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.1666: real time 29.2380
|
|
LRDIAG: cpu time 1.6665: real time 1.6783
|
|
LRDIIS: cpu time 77.9609: real time 78.1481
|
|
--------------------------------------------
|
|
LOOP: cpu time 108.7942: real time 109.0646
|
|
|
|
free energy TOTEN = -2800.05258766 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.1668: real time 29.2209
|
|
LRDIAG: cpu time 1.6487: real time 1.6506
|
|
LRDIIS: cpu time 45.7486: real time 45.8959
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.5641: real time 76.7675
|
|
|
|
free energy TOTEN = -1862.49145097 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
HAMIL1: cpu time 29.2182: real time 29.2718
|
|
LRDIAG: cpu time 1.6155: real time 1.6169
|
|
LRDIIS: cpu time 47.4362: real time 47.5354
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.2699: real time 78.4240
|
|
|
|
free energy TOTEN = -1865.26610862 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6161: real time 1.6174
|
|
LRDIIS: cpu time 50.1071: real time 50.3116
|
|
--------------------------------------------
|
|
LOOP: cpu time 51.7232: real time 51.9290
|
|
|
|
free energy TOTEN = -1865.23063323 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6149: real time 1.6164
|
|
LRDIIS: cpu time 51.4514: real time 51.5913
|
|
--------------------------------------------
|
|
LOOP: cpu time 53.0662: real time 53.2077
|
|
|
|
free energy TOTEN = -1865.24998383 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6192: real time 1.6205
|
|
LRDIIS: cpu time 54.9031: real time 55.0460
|
|
--------------------------------------------
|
|
LOOP: cpu time 56.5223: real time 56.6667
|
|
|
|
free energy TOTEN = -1865.26862838 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6159: real time 1.6173
|
|
LRDIIS: cpu time 58.5879: real time 58.7753
|
|
--------------------------------------------
|
|
LOOP: cpu time 60.2038: real time 60.3925
|
|
|
|
free energy TOTEN = -1865.26922319 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6175: real time 1.6187
|
|
LRDIIS: cpu time 61.6010: real time 61.8102
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.2184: real time 63.4289
|
|
|
|
free energy TOTEN = -1865.27207478 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6188: real time 1.6199
|
|
LRDIIS: cpu time 62.3023: real time 62.5430
|
|
--------------------------------------------
|
|
LOOP: cpu time 63.9212: real time 64.1628
|
|
|
|
free energy TOTEN = -1865.27133483 eV
|
|
---------------------------------------------------
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
LRDIAG: cpu time 1.6217: real time 1.6235
|
|
LRDIIS: cpu time 63.6226: real time 63.7670
|
|
--------------------------------------------
|
|
LOOP: cpu time 65.2443: real time 65.3905
|
|
|
|
free energy TOTEN = -1865.27386565 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 0.1765: real time 0.1794
|
|
HAMIL1: cpu time 16.6426: real time 16.6706
|
|
LRDIAG: cpu time 1.6232: real time 1.6245
|
|
LRDIIS: cpu time 55.4712: real time 55.6065
|
|
LRDIAG: cpu time 1.6466: real time 1.6545
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.5607: real time 75.7404
|
|
|
|
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 = -22.50331761
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50331761 eV
|
|
|
|
energy without entropy = -22.50331761
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1753
|
|
HAMIL1: cpu time 16.5624: real time 16.5836
|
|
LRDIAG: cpu time 1.6197: real time 1.6209
|
|
LRDIIS: cpu time 46.3957: real time 46.4844
|
|
LRDIAG: cpu time 1.6469: real time 1.6493
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.4005: real time 66.5186
|
|
|
|
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 = -23.10491215
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10491215 eV
|
|
|
|
energy without entropy = -23.10491215
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1763: real time 0.1767
|
|
HAMIL1: cpu time 16.6289: real time 16.6772
|
|
LRDIAG: cpu time 1.6457: real time 1.6539
|
|
LRDIIS: cpu time 47.2510: real time 47.4018
|
|
LRDIAG: cpu time 1.6170: real time 1.6203
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.3193: real time 67.5303
|
|
|
|
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 = -23.11307528
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11307528 eV
|
|
|
|
energy without entropy = -23.11307528
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1775: real time 0.1781
|
|
HAMIL1: cpu time 16.5288: real time 16.6218
|
|
LRDIAG: cpu time 1.6222: real time 1.6235
|
|
LRDIIS: cpu time 48.1821: real time 48.2770
|
|
LRDIAG: cpu time 1.6597: real time 1.6609
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.1708: real time 68.3618
|
|
|
|
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 = -23.11338708
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11338708 eV
|
|
|
|
energy without entropy = -23.11338708
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1759: real time 0.1761
|
|
HAMIL1: cpu time 16.5599: real time 16.5799
|
|
LRDIAG: cpu time 1.6212: real time 1.6222
|
|
LRDIIS: cpu time 48.9321: real time 48.9958
|
|
LRDIAG: cpu time 1.6165: real time 1.6177
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.9063: real time 68.9926
|
|
|
|
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 = -23.11340451
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340451 eV
|
|
|
|
energy without entropy = -23.11340451
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1794: real time 0.1800
|
|
HAMIL1: cpu time 16.6292: real time 16.6448
|
|
LRDIAG: cpu time 1.6573: real time 1.6587
|
|
LRDIIS: cpu time 50.2420: real time 50.3975
|
|
LRDIAG: cpu time 1.6598: real time 1.6611
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.3682: real time 70.5429
|
|
|
|
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 = -23.11340578
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340578 eV
|
|
|
|
energy without entropy = -23.11340578
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1761: real time 0.1762
|
|
HAMIL1: cpu time 16.5749: real time 16.6098
|
|
LRDIAG: cpu time 1.6193: real time 1.6216
|
|
LRDIIS: cpu time 52.7793: real time 52.8598
|
|
LRDIAG: cpu time 1.6962: real time 1.7047
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.8463: real time 72.9730
|
|
|
|
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 = -23.11340590
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340590 eV
|
|
|
|
energy without entropy = -23.11340590
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1760: real time 0.1761
|
|
HAMIL1: cpu time 16.6427: real time 16.6646
|
|
LRDIAG: cpu time 1.6601: real time 1.6621
|
|
LRDIIS: cpu time 53.9682: real time 54.1333
|
|
LRDIAG: cpu time 1.6178: real time 1.6187
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.0652: real time 74.2553
|
|
|
|
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 = -23.11340586
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340586 eV
|
|
|
|
energy without entropy = -23.11340586
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1762: real time 0.1767
|
|
HAMIL1: cpu time 16.6546: real time 16.6879
|
|
LRDIAG: cpu time 1.6216: real time 1.6228
|
|
LRDIIS: cpu time 54.7976: real time 54.9283
|
|
LRDIAG: cpu time 1.6177: real time 1.6189
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.8682: real time 75.0352
|
|
|
|
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 = -23.11340582
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.11340582 eV
|
|
|
|
energy without entropy = -23.11340582
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 46.227 -0.035 -0.000
|
|
dielectric tensor component 1 : 7.262 -0.005 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1860: real time 0.1864
|
|
HAMIL1: cpu time 16.7811: real time 16.7975
|
|
LRDIAG: cpu time 1.6694: real time 1.6706
|
|
LRDIIS: cpu time 55.6883: real time 55.8112
|
|
LRDIAG: cpu time 1.6482: real time 1.6493
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.9736: real time 76.1158
|
|
|
|
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 = -22.47508145
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47508145 eV
|
|
|
|
energy without entropy = -22.47508145
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1763: real time 0.1770
|
|
HAMIL1: cpu time 16.8291: real time 16.8571
|
|
LRDIAG: cpu time 1.6671: real time 1.6698
|
|
LRDIIS: cpu time 46.8914: real time 46.9593
|
|
LRDIAG: cpu time 1.6506: real time 1.6518
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.2150: real time 67.3154
|
|
|
|
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 = -23.06499758
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06499758 eV
|
|
|
|
energy without entropy = -23.06499758
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1766: real time 0.1771
|
|
HAMIL1: cpu time 16.7140: real time 16.7804
|
|
LRDIAG: cpu time 1.6665: real time 1.6678
|
|
LRDIIS: cpu time 47.3583: real time 47.4466
|
|
LRDIAG: cpu time 1.6722: real time 1.6863
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.5880: real time 67.7586
|
|
|
|
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 = -23.07299458
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07299458 eV
|
|
|
|
energy without entropy = -23.07299458
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1758: real time 0.1761
|
|
HAMIL1: cpu time 16.7916: real time 16.8129
|
|
LRDIAG: cpu time 1.6188: real time 1.6213
|
|
LRDIIS: cpu time 47.9340: real time 48.0272
|
|
LRDIAG: cpu time 1.6622: real time 1.6636
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.1829: real time 68.3017
|
|
|
|
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 = -23.07329927
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07329927 eV
|
|
|
|
energy without entropy = -23.07329927
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1758: real time 0.1764
|
|
HAMIL1: cpu time 16.8902: real time 16.9123
|
|
LRDIAG: cpu time 1.6180: real time 1.6195
|
|
LRDIIS: cpu time 48.5674: real time 48.7593
|
|
LRDIAG: cpu time 1.6177: real time 1.6223
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.8695: real time 69.0903
|
|
|
|
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 = -23.07331646
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07331646 eV
|
|
|
|
energy without entropy = -23.07331646
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1765: real time 0.1772
|
|
HAMIL1: cpu time 16.7320: real time 16.7796
|
|
LRDIAG: cpu time 1.6597: real time 1.6639
|
|
LRDIIS: cpu time 50.4669: real time 50.5623
|
|
LRDIAG: cpu time 1.6539: real time 1.6641
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.6894: real time 70.8476
|
|
|
|
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 = -23.07331772
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07331772 eV
|
|
|
|
energy without entropy = -23.07331772
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1759
|
|
HAMIL1: cpu time 16.6975: real time 16.7307
|
|
LRDIAG: cpu time 1.6208: real time 1.6222
|
|
LRDIIS: cpu time 52.6796: real time 52.7895
|
|
LRDIAG: cpu time 1.6171: real time 1.6183
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.7907: real time 72.9370
|
|
|
|
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 = -23.07331785
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07331785 eV
|
|
|
|
energy without entropy = -23.07331785
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1775: real time 0.1779
|
|
HAMIL1: cpu time 16.8246: real time 16.8411
|
|
LRDIAG: cpu time 1.6881: real time 1.7021
|
|
LRDIIS: cpu time 54.4571: real time 54.5355
|
|
LRDIAG: cpu time 1.6176: real time 1.6188
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.7655: real time 74.8762
|
|
|
|
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 = -23.07331789
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07331789 eV
|
|
|
|
energy without entropy = -23.07331789
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.2213: real time 0.2218
|
|
HAMIL1: cpu time 16.7011: real time 16.7875
|
|
LRDIAG: cpu time 1.6324: real time 1.6369
|
|
LRDIIS: cpu time 55.0962: real time 55.2823
|
|
LRDIAG: cpu time 1.6163: real time 1.6177
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.2679: real time 75.5467
|
|
|
|
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 = -23.07331785
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.07331785 eV
|
|
|
|
energy without entropy = -23.07331785
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.035 46.147 0.000
|
|
dielectric tensor component 2 : -0.005 7.251 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field (no local field effect), progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1840: real time 0.1846
|
|
HAMIL1: cpu time 16.6637: real time 16.7221
|
|
LRDIAG: cpu time 1.6298: real time 1.6314
|
|
LRDIIS: cpu time 56.0656: real time 56.1588
|
|
LRDIAG: cpu time 1.6481: real time 1.6496
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.1918: real time 76.3471
|
|
|
|
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 = -23.41651500
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41651500 eV
|
|
|
|
energy without entropy = -23.41651500
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1994: real time 0.2070
|
|
HAMIL1: cpu time 16.7340: real time 16.7513
|
|
LRDIAG: cpu time 1.6676: real time 1.6694
|
|
LRDIIS: cpu time 46.3472: real time 46.4857
|
|
LRDIAG: cpu time 1.6523: real time 1.6536
|
|
--------------------------------------------
|
|
LOOP: cpu time 66.6011: real time 66.7675
|
|
|
|
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 = -24.14008344
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14008344 eV
|
|
|
|
energy without entropy = -24.14008344
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1772: real time 0.1775
|
|
HAMIL1: cpu time 16.7688: real time 16.7857
|
|
LRDIAG: cpu time 1.6655: real time 1.6666
|
|
LRDIIS: cpu time 47.4029: real time 47.4655
|
|
LRDIAG: cpu time 1.6249: real time 1.6262
|
|
--------------------------------------------
|
|
LOOP: cpu time 67.6398: real time 67.7220
|
|
|
|
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 = -24.14955402
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14955402 eV
|
|
|
|
energy without entropy = -24.14955402
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1755: real time 0.1763
|
|
HAMIL1: cpu time 16.7279: real time 16.7495
|
|
LRDIAG: cpu time 1.6200: real time 1.6211
|
|
LRDIIS: cpu time 48.3031: real time 48.3809
|
|
LRDIAG: cpu time 1.6492: real time 1.6508
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.4762: real time 68.5791
|
|
|
|
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 = -24.14988890
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14988890 eV
|
|
|
|
energy without entropy = -24.14988890
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1766: real time 0.1770
|
|
HAMIL1: cpu time 16.7426: real time 16.7661
|
|
LRDIAG: cpu time 1.6187: real time 1.6200
|
|
LRDIIS: cpu time 48.3534: real time 48.4531
|
|
LRDIAG: cpu time 1.6450: real time 1.6496
|
|
--------------------------------------------
|
|
LOOP: cpu time 68.5367: real time 68.6664
|
|
|
|
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 = -24.14990714
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14990714 eV
|
|
|
|
energy without entropy = -24.14990714
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1759: real time 0.1764
|
|
HAMIL1: cpu time 16.6337: real time 16.6683
|
|
LRDIAG: cpu time 1.6542: real time 1.6568
|
|
LRDIIS: cpu time 50.2766: real time 50.4194
|
|
LRDIAG: cpu time 1.6603: real time 1.6614
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.4013: real time 70.5827
|
|
|
|
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 = -24.14990833
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14990833 eV
|
|
|
|
energy without entropy = -24.14990833
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1765
|
|
HAMIL1: cpu time 16.6696: real time 16.6899
|
|
LRDIAG: cpu time 1.6755: real time 1.6936
|
|
LRDIIS: cpu time 52.2993: real time 52.3610
|
|
LRDIAG: cpu time 1.6617: real time 1.6629
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.4822: real time 72.5845
|
|
|
|
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 = -24.14990844
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14990844 eV
|
|
|
|
energy without entropy = -24.14990844
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1759: real time 0.1760
|
|
HAMIL1: cpu time 16.8269: real time 16.8604
|
|
LRDIAG: cpu time 1.6233: real time 1.6247
|
|
LRDIIS: cpu time 53.4224: real time 53.5179
|
|
LRDIAG: cpu time 1.6230: real time 1.6244
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.6721: real time 73.8043
|
|
|
|
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 = -24.14990837
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14990837 eV
|
|
|
|
energy without entropy = -24.14990837
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1757: real time 0.1761
|
|
HAMIL1: cpu time 16.6948: real time 16.7100
|
|
LRDIAG: cpu time 1.6648: real time 1.6661
|
|
LRDIIS: cpu time 54.1316: real time 54.2455
|
|
LRDIAG: cpu time 1.6499: real time 1.6514
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.3173: real time 74.4496
|
|
|
|
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 = -24.14990843
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14990843 eV
|
|
|
|
energy without entropy = -24.14990843
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 48.300
|
|
dielectric tensor component 3 : -0.000 -0.000 7.543
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
|
|
------------------------------------------------------
|
|
7.261812 -0.004702 -0.000009
|
|
-0.004697 7.250968 -0.000006
|
|
-0.000008 0.000011 7.542597
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 1
|
|
|
|
|
|
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1843: real time 0.1847
|
|
HAMIL1: cpu time 16.6334: real time 16.6565
|
|
LRDIAG: cpu time 1.6216: real time 1.6229
|
|
LRDIIS: cpu time 55.2750: real time 55.5167
|
|
LRDIAG: cpu time 1.6471: real time 1.6488
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.3622: real time 75.6302
|
|
|
|
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 = -22.50331761
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.50331761 eV
|
|
|
|
energy without entropy = -22.50331761
|
|
|
|
|
|
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1766: real time 0.1766
|
|
HAMIL1: cpu time 16.5897: real time 16.6119
|
|
LRDIAG: cpu time 1.6168: real time 1.6182
|
|
LRDIIS: cpu time 46.5462: real time 46.6712
|
|
LRDIAG: cpu time 1.6578: real time 1.6637
|
|
MIXING: cpu time 0.0026: real time 0.0026
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.7825: real time 69.9405
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69703E+00 rms(broyden)= 0.69692E+00
|
|
rms(prec ) = 0.82185E+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 = -23.10491215
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.10491215 eV
|
|
|
|
energy without entropy = -23.10491215
|
|
|
|
|
|
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1745: real time 0.1752
|
|
HAMIL1: cpu time 16.6545: real time 16.6831
|
|
LRDIAG: cpu time 1.6684: real time 1.6697
|
|
LRDIIS: cpu time 46.9810: real time 47.0455
|
|
LRDIAG: cpu time 1.6149: real time 1.6162
|
|
MIXING: cpu time 0.0026: real time 0.0026
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.2804: real time 70.3798
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41145E+00 rms(broyden)= 0.41145E+00
|
|
rms(prec ) = 0.47866E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3506
|
|
2.3506
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.44027425
|
|
-V(xc)+E(xc) XCENC = 0.25312080
|
|
PAW double counting = 1.97694171 -1.97478926
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.26502949
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.45003049 eV
|
|
|
|
energy without entropy = -22.45003049
|
|
|
|
|
|
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1754: real time 0.1759
|
|
HAMIL1: cpu time 16.6283: real time 16.6626
|
|
LRDIAG: cpu time 1.6272: real time 1.6286
|
|
LRDIIS: cpu time 47.3876: real time 47.4748
|
|
LRDIAG: cpu time 1.6639: real time 1.6649
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.6919: real time 70.8195
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.65006E-01 rms(broyden)= 0.65003E-01
|
|
rms(prec ) = 0.73801E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1663
|
|
1.9407 2.3919
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32371914
|
|
-V(xc)+E(xc) XCENC = 1.41307700
|
|
PAW double counting = 10.60551780 -10.59224748
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.46060180
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35797362 eV
|
|
|
|
energy without entropy = -22.35797362
|
|
|
|
|
|
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1761
|
|
HAMIL1: cpu time 16.6616: real time 16.6974
|
|
LRDIAG: cpu time 1.6275: real time 1.6290
|
|
LRDIIS: cpu time 47.8027: real time 47.8775
|
|
LRDIAG: cpu time 1.6514: real time 1.6609
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.1264: real time 71.2542
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.10072E-01 rms(broyden)= 0.10071E-01
|
|
rms(prec ) = 0.11135E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0027
|
|
1.4418 2.4474 2.1189
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41040268
|
|
-V(xc)+E(xc) XCENC = 1.54695616
|
|
PAW double counting = 10.67694348 -10.66151025
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.54519087
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39320417 eV
|
|
|
|
energy without entropy = -22.39320417
|
|
|
|
|
|
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1758
|
|
HAMIL1: cpu time 16.6360: real time 16.6565
|
|
LRDIAG: cpu time 1.6285: real time 1.6299
|
|
LRDIIS: cpu time 49.2667: real time 49.3898
|
|
LRDIAG: cpu time 1.6659: real time 1.6776
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.5574: real time 72.7178
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.36863E-02 rms(broyden)= 0.36860E-02
|
|
rms(prec ) = 0.39825E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8889
|
|
1.0357 1.6477 2.4362 2.4362
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42203420
|
|
-V(xc)+E(xc) XCENC = 1.56405281
|
|
PAW double counting = 10.44446135 -10.42901099
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.55701470
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.39954572 eV
|
|
|
|
energy without entropy = -22.39954572
|
|
|
|
|
|
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1757: real time 0.1759
|
|
HAMIL1: cpu time 16.5865: real time 16.6602
|
|
LRDIAG: cpu time 1.6245: real time 1.6261
|
|
LRDIIS: cpu time 49.0900: real time 49.1491
|
|
LRDIAG: cpu time 1.6163: real time 1.6173
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.2815: real time 72.4267
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13705E-02 rms(broyden)= 0.13704E-02
|
|
rms(prec ) = 0.15550E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8964
|
|
2.8186 2.4277 1.9484 0.9568 1.3305
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42480660
|
|
-V(xc)+E(xc) XCENC = 1.56825986
|
|
PAW double counting = 10.31891733 -10.30353339
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56051509
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40167789 eV
|
|
|
|
energy without entropy = -22.40167789
|
|
|
|
|
|
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.2056: real time 0.2058
|
|
HAMIL1: cpu time 16.6867: real time 16.7239
|
|
LRDIAG: cpu time 1.6260: real time 1.6275
|
|
LRDIIS: cpu time 49.9160: real time 49.9794
|
|
LRDIAG: cpu time 1.6158: real time 1.6167
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.2638: real time 73.3700
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13504E-03 rms(broyden)= 0.13496E-03
|
|
rms(prec ) = 0.15285E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7584
|
|
2.8510 2.4420 1.9407 1.3470 0.9847 0.9847
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42900619
|
|
-V(xc)+E(xc) XCENC = 1.57169222
|
|
PAW double counting = 10.26514668 -10.24979545
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56093943
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40290217 eV
|
|
|
|
energy without entropy = -22.40290217
|
|
|
|
|
|
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1776: real time 0.1779
|
|
HAMIL1: cpu time 16.6560: real time 16.6827
|
|
LRDIAG: cpu time 1.6255: real time 1.6267
|
|
LRDIIS: cpu time 51.6703: real time 51.7732
|
|
LRDIAG: cpu time 1.6509: real time 1.6523
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.9698: real time 75.1051
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.83049E-04 rms(broyden)= 0.83036E-04
|
|
rms(prec ) = 0.90075E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8224
|
|
2.8479 2.3641 2.2627 1.8627 0.9542 1.1246 1.3409
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42882948
|
|
-V(xc)+E(xc) XCENC = 1.57167799
|
|
PAW double counting = 10.26286990 -10.24751780
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56114948
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40294887 eV
|
|
|
|
energy without entropy = -22.40294887
|
|
|
|
|
|
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1751: real time 0.1755
|
|
HAMIL1: cpu time 16.6792: real time 16.6971
|
|
LRDIAG: cpu time 1.6281: real time 1.6292
|
|
LRDIIS: cpu time 54.6072: real time 54.7353
|
|
LRDIAG: cpu time 1.6175: real time 1.6183
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.8543: real time 78.0832
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.27149E-04 rms(broyden)= 0.27145E-04
|
|
rms(prec ) = 0.33312E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7861
|
|
2.8843 2.5680 2.3845 1.9650 0.9859 1.0826 1.2091 1.2091
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42890734
|
|
-V(xc)+E(xc) XCENC = 1.57172685
|
|
PAW double counting = 10.26574096 -10.25038448
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56113756
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40296158 eV
|
|
|
|
energy without entropy = -22.40296158
|
|
|
|
|
|
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1757
|
|
HAMIL1: cpu time 16.7033: real time 16.7201
|
|
LRDIAG: cpu time 1.6243: real time 1.6271
|
|
LRDIIS: cpu time 57.7813: real time 57.8804
|
|
LRDIAG: cpu time 1.6557: real time 1.6588
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 81.1674: real time 81.2923
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.11812E-04 rms(broyden)= 0.11805E-04
|
|
rms(prec ) = 0.14494E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7283
|
|
2.8966 2.6397 2.4153 1.9498 1.4381 1.1879 1.1879 0.9536 0.8856
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42883979
|
|
-V(xc)+E(xc) XCENC = 1.57170949
|
|
PAW double counting = 10.26556581 -10.25020911
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56119496
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40296855 eV
|
|
|
|
energy without entropy = -22.40296855
|
|
|
|
|
|
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1755
|
|
HAMIL1: cpu time 16.6502: real time 16.6760
|
|
LRDIAG: cpu time 1.6297: real time 1.6309
|
|
LRDIIS: cpu time 60.1493: real time 60.2661
|
|
LRDIAG: cpu time 1.6177: real time 1.6185
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.4281: real time 83.5762
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.34651E-05 rms(broyden)= 0.34629E-05
|
|
rms(prec ) = 0.40215E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7116
|
|
2.9040 2.6774 2.4327 2.0729 1.9190 1.2710 1.1213 0.9380 0.8899 0.8899
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42885397
|
|
-V(xc)+E(xc) XCENC = 1.57171410
|
|
PAW double counting = 10.26573997 -10.25038328
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56118582
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40296899 eV
|
|
|
|
energy without entropy = -22.40296899
|
|
|
|
|
|
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1752: real time 0.1755
|
|
HAMIL1: cpu time 16.6220: real time 16.6432
|
|
LRDIAG: cpu time 1.6239: real time 1.6268
|
|
LRDIIS: cpu time 61.7769: real time 61.8951
|
|
LRDIAG: cpu time 1.6163: real time 1.6176
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.0572: real time 85.2043
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.16277E-05 rms(broyden)= 0.16270E-05
|
|
rms(prec ) = 0.20342E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6787
|
|
2.9327 2.6945 2.4112 2.2179 1.9077 1.2354 1.2354 0.9679 1.0607 1.0607
|
|
0.7413
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42885637
|
|
-V(xc)+E(xc) XCENC = 1.57171562
|
|
PAW double counting = 10.26584599 -10.25048930
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56118500
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40296905 eV
|
|
|
|
energy without entropy = -22.40296905
|
|
|
|
|
|
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1752: real time 0.1753
|
|
HAMIL1: cpu time 16.6258: real time 16.6641
|
|
LRDIAG: cpu time 1.6928: real time 1.7514
|
|
LRDIIS: cpu time 63.2098: real time 63.2882
|
|
LRDIAG: cpu time 1.6175: real time 1.6202
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.5350: real time 86.7159
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.45006E-06 rms(broyden)= 0.44942E-06
|
|
rms(prec ) = 0.51502E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6424
|
|
2.9314 2.7038 2.3900 2.2685 1.9095 1.5925 1.2202 1.0996 1.0996 0.9631
|
|
0.8351 0.6956
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42885650
|
|
-V(xc)+E(xc) XCENC = 1.57171574
|
|
PAW double counting = 10.26585329 -10.25049660
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.56118532
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.40296940 eV
|
|
|
|
energy without entropy = -22.40296940
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 1 : 44.408 -0.017 -0.000
|
|
dielectric tensor component 1 : 7.015 -0.002 -0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0579: real time 0.0579
|
|
FORNL : cpu time 19.8685: real time 19.8823
|
|
STRESS: cpu time 53.8272: real time 53.8967
|
|
FORCOR: cpu time 0.1221: real time 0.1222
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORLOC: cpu time 0.0569: real time 0.0569
|
|
FORNL : cpu time 19.8288: real time 19.8464
|
|
STRESS: cpu time 53.9018: real time 54.0557
|
|
FORCOR: cpu time 0.1219: real time 0.1221
|
|
OFIELD: cpu time 0.0007: real time 0.0007
|
|
FORNLD: cpu time 49.8597: real time 50.0169
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
-0.00106 0.00035 48.67047 ( -0.00002 0.00000 1.91172)
|
|
0.00035 0.00030 0.23434 ( 0.00000 -0.00002 0.00678)
|
|
48.67061 0.23434 0.00053 ( 1.91172 0.00678 -0.00002)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
-0.00001 0.00000 0.58373
|
|
0.00000 0.00000 0.00281
|
|
0.58374 0.00281 0.00001
|
|
|
|
|
|
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.55141 0.89144 2.52649 2.67329 -0.00625 -0.00012 ( 0.21285 4.00000)
|
|
1.53664 4.45721 7.58139 2.67330 -0.00625 0.00010 ( 0.21285 4.00000)
|
|
12.34509 10.69730 10.10826 2.68179 0.00424 0.01594 ( 0.21280 4.00000)
|
|
0.00711 0.00000 5.05336 2.68175 0.00421 -0.01592 ( 0.21280 4.00000)
|
|
0.00739 3.56576 2.52649 2.67329 -0.00625 -0.00010 ( 0.21285 4.00000)
|
|
12.34481 1.78289 7.58139 2.67328 -0.00624 0.00012 ( 0.21285 4.00000)
|
|
1.53692 2.67433 10.10826 2.68178 0.00422 0.01594 ( 0.21280 4.00000)
|
|
1.55113 2.67433 5.05336 2.68177 0.00423 -0.01593 ( 0.21280 4.00000)
|
|
1.55141 6.24009 2.52649 2.67329 -0.00624 -0.00009 ( 0.21285 4.00000)
|
|
1.53664 9.80586 7.58139 2.67329 -0.00625 0.00011 ( 0.21285 4.00000)
|
|
12.34509 5.34865 10.10826 2.68177 0.00423 0.01595 ( 0.21280 4.00000)
|
|
0.00711 5.34865 5.05336 2.68178 0.00423 -0.01594 ( 0.21280 4.00000)
|
|
0.00739 8.91441 2.52649 2.67330 -0.00625 -0.00010 ( 0.21285 4.00000)
|
|
12.34481 7.13154 7.58139 2.67330 -0.00626 0.00011 ( 0.21285 4.00000)
|
|
1.53692 8.02298 10.10826 2.68178 0.00422 0.01592 ( 0.21280 4.00000)
|
|
1.55113 8.02298 5.05336 2.68178 0.00422 -0.01595 ( 0.21280 4.00000)
|
|
4.63946 0.89144 2.52649 2.67331 -0.00624 -0.00010 ( 0.21285 4.00000)
|
|
4.62469 4.45721 7.58139 2.67329 -0.00625 0.00011 ( 0.21285 4.00000)
|
|
3.08095 10.69730 10.10826 2.68178 0.00422 0.01594 ( 0.21280 4.00000)
|
|
3.09515 0.00000 5.05336 2.68178 0.00422 -0.01594 ( 0.21280 4.00000)
|
|
3.09544 3.56576 2.52649 2.67330 -0.00626 -0.00010 ( 0.21285 4.00000)
|
|
3.08066 1.78289 7.58139 2.67329 -0.00625 0.00010 ( 0.21285 4.00000)
|
|
4.62497 2.67433 10.10826 2.68178 0.00423 0.01596 ( 0.21280 4.00000)
|
|
4.63918 2.67433 5.05336 2.68177 0.00421 -0.01591 ( 0.21280 4.00000)
|
|
4.63946 6.24009 2.52649 2.67330 -0.00626 -0.00010 ( 0.21285 4.00000)
|
|
4.62469 9.80586 7.58139 2.67330 -0.00626 0.00011 ( 0.21285 4.00000)
|
|
3.08095 5.34865 10.10826 2.68177 0.00424 0.01592 ( 0.21280 4.00000)
|
|
3.09515 5.34865 5.05336 2.68178 0.00423 -0.01592 ( 0.21280 4.00000)
|
|
3.09544 8.91441 2.52649 2.67330 -0.00624 -0.00009 ( 0.21285 4.00000)
|
|
3.08066 7.13154 7.58139 2.67330 -0.00626 0.00011 ( 0.21285 4.00000)
|
|
4.62497 8.02298 10.10826 2.68177 0.00423 0.01593 ( 0.21280 4.00000)
|
|
4.63918 8.02298 5.05336 2.68176 0.00422 -0.01592 ( 0.21280 4.00000)
|
|
7.72751 0.89144 2.52649 2.67330 -0.00624 -0.00009 ( 0.21285 4.00000)
|
|
7.71274 4.45721 7.58139 2.67329 -0.00625 0.00013 ( 0.21285 4.00000)
|
|
6.16900 10.69730 10.10826 2.68177 0.00423 0.01592 ( 0.21280 4.00000)
|
|
6.18320 0.00000 5.05336 2.68178 0.00422 -0.01592 ( 0.21280 4.00000)
|
|
6.18349 3.56576 2.52649 2.67329 -0.00625 -0.00010 ( 0.21285 4.00000)
|
|
6.16871 1.78289 7.58139 2.67329 -0.00626 0.00010 ( 0.21285 4.00000)
|
|
7.71302 2.67433 10.10826 2.68178 0.00423 0.01591 ( 0.21280 4.00000)
|
|
7.72723 2.67433 5.05336 2.68178 0.00424 -0.01592 ( 0.21280 4.00000)
|
|
7.72751 6.24009 2.52649 2.67330 -0.00623 -0.00011 ( 0.21285 4.00000)
|
|
7.71274 9.80586 7.58139 2.67329 -0.00624 0.00009 ( 0.21285 4.00000)
|
|
6.16900 5.34865 10.10826 2.68177 0.00423 0.01593 ( 0.21280 4.00000)
|
|
6.18320 5.34865 5.05336 2.68175 0.00423 -0.01592 ( 0.21280 4.00000)
|
|
6.18349 8.91441 2.52649 2.67330 -0.00625 -0.00011 ( 0.21285 4.00000)
|
|
6.16871 7.13154 7.58139 2.67329 -0.00625 0.00010 ( 0.21285 4.00000)
|
|
7.71302 8.02298 10.10826 2.68177 0.00423 0.01594 ( 0.21280 4.00000)
|
|
7.72723 8.02298 5.05336 2.68177 0.00423 -0.01593 ( 0.21280 4.00000)
|
|
10.81556 0.89144 2.52649 2.67329 -0.00625 -0.00011 ( 0.21285 4.00000)
|
|
10.80079 4.45721 7.58139 2.67330 -0.00625 0.00012 ( 0.21285 4.00000)
|
|
9.25705 10.69730 10.10826 2.68179 0.00423 0.01592 ( 0.21280 4.00000)
|
|
9.27125 0.00000 5.05336 2.68178 0.00424 -0.01592 ( 0.21280 4.00000)
|
|
9.27154 3.56576 2.52649 2.67331 -0.00624 -0.00008 ( 0.21285 4.00000)
|
|
9.25676 1.78289 7.58139 2.67331 -0.00624 0.00011 ( 0.21285 4.00000)
|
|
10.80107 2.67433 10.10826 2.68177 0.00424 0.01593 ( 0.21280 4.00000)
|
|
10.81528 2.67433 5.05336 2.68178 0.00423 -0.01595 ( 0.21280 4.00000)
|
|
10.81556 6.24009 2.52649 2.67331 -0.00624 -0.00012 ( 0.21285 4.00000)
|
|
10.80079 9.80586 7.58139 2.67330 -0.00626 0.00011 ( 0.21285 4.00000)
|
|
9.25705 5.34865 10.10826 2.68178 0.00424 0.01593 ( 0.21280 4.00000)
|
|
9.27125 5.34865 5.05336 2.68178 0.00421 -0.01592 ( 0.21280 4.00000)
|
|
9.27154 8.91441 2.52649 2.67331 -0.00625 -0.00011 ( 0.21285 4.00000)
|
|
9.25676 7.13154 7.58139 2.67330 -0.00625 0.00012 ( 0.21285 4.00000)
|
|
10.80107 8.02298 10.10826 2.68177 0.00423 0.01593 ( 0.21280 4.00000)
|
|
10.81528 8.02298 5.05336 2.68176 0.00423 -0.01593 ( 0.21280 4.00000)
|
|
1.52403 0.89144 4.42750 -2.69884 -0.00019 0.00504 ( -0.08975 4.00000)
|
|
1.56402 4.45721 9.48240 -2.69886 -0.00023 -0.00507 ( -0.08975 4.00000)
|
|
12.33610 10.69730 1.89353 -2.65352 0.00224 0.01031 ( -0.08959 4.00000)
|
|
0.01610 0.00000 6.94843 -2.65353 0.00226 -0.01033 ( -0.08959 4.00000)
|
|
12.33220 3.56576 4.42750 -2.69890 -0.00021 0.00505 ( -0.08975 4.00000)
|
|
0.02000 1.78289 9.48240 -2.69884 -0.00022 -0.00506 ( -0.08975 4.00000)
|
|
1.52793 2.67433 1.89353 -2.65354 0.00224 0.01032 ( -0.08959 4.00000)
|
|
1.56012 2.67433 6.94843 -2.65353 0.00229 -0.01032 ( -0.08959 4.00000)
|
|
1.52403 6.24009 4.42750 -2.69884 -0.00022 0.00509 ( -0.08975 4.00000)
|
|
1.56402 9.80586 9.48240 -2.69884 -0.00023 -0.00506 ( -0.08975 4.00000)
|
|
12.33610 5.34865 1.89353 -2.65354 0.00225 0.01033 ( -0.08959 4.00000)
|
|
0.01610 5.34865 6.94843 -2.65352 0.00228 -0.01031 ( -0.08959 4.00000)
|
|
12.33220 8.91441 4.42750 -2.69882 -0.00023 0.00506 ( -0.08975 4.00000)
|
|
0.02000 7.13154 9.48240 -2.69887 -0.00021 -0.00504 ( -0.08975 4.00000)
|
|
1.52793 8.02298 1.89353 -2.65353 0.00224 0.01035 ( -0.08959 4.00000)
|
|
1.56012 8.02298 6.94843 -2.65353 0.00227 -0.01031 ( -0.08959 4.00000)
|
|
4.61208 0.89144 4.42750 -2.69884 -0.00024 0.00509 ( -0.08975 4.00000)
|
|
4.65207 4.45721 9.48240 -2.69882 -0.00019 -0.00508 ( -0.08975 4.00000)
|
|
3.07196 10.69730 1.89353 -2.65354 0.00226 0.01032 ( -0.08959 4.00000)
|
|
3.10414 0.00000 6.94843 -2.65356 0.00227 -0.01031 ( -0.08959 4.00000)
|
|
3.06805 3.56576 4.42750 -2.69887 -0.00021 0.00506 ( -0.08975 4.00000)
|
|
3.10805 1.78289 9.48240 -2.69886 -0.00021 -0.00505 ( -0.08975 4.00000)
|
|
4.61598 2.67433 1.89353 -2.65354 0.00228 0.01033 ( -0.08959 4.00000)
|
|
4.64817 2.67433 6.94843 -2.65349 0.00226 -0.01032 ( -0.08959 4.00000)
|
|
4.61208 6.24009 4.42750 -2.69885 -0.00023 0.00507 ( -0.08975 4.00000)
|
|
4.65207 9.80586 9.48240 -2.69884 -0.00022 -0.00506 ( -0.08975 4.00000)
|
|
3.07196 5.34865 1.89353 -2.65354 0.00223 0.01033 ( -0.08959 4.00000)
|
|
3.10414 5.34865 6.94843 -2.65352 0.00226 -0.01032 ( -0.08959 4.00000)
|
|
3.06805 8.91441 4.42750 -2.69884 -0.00025 0.00506 ( -0.08975 4.00000)
|
|
3.10805 7.13154 9.48240 -2.69890 -0.00023 -0.00509 ( -0.08975 4.00000)
|
|
4.61598 8.02298 1.89353 -2.65352 0.00226 0.01032 ( -0.08959 4.00000)
|
|
4.64817 8.02298 6.94843 -2.65355 0.00226 -0.01036 ( -0.08959 4.00000)
|
|
7.70013 0.89144 4.42750 -2.69884 -0.00024 0.00508 ( -0.08975 4.00000)
|
|
7.74012 4.45721 9.48240 -2.69883 -0.00025 -0.00508 ( -0.08975 4.00000)
|
|
6.16001 10.69730 1.89353 -2.65355 0.00226 0.01035 ( -0.08959 4.00000)
|
|
6.19219 0.00000 6.94843 -2.65353 0.00229 -0.01034 ( -0.08959 4.00000)
|
|
6.15610 3.56576 4.42750 -2.69884 -0.00022 0.00510 ( -0.08975 4.00000)
|
|
6.19610 1.78289 9.48240 -2.69884 -0.00026 -0.00509 ( -0.08975 4.00000)
|
|
7.70403 2.67433 1.89353 -2.65356 0.00223 0.01038 ( -0.08959 4.00000)
|
|
7.73622 2.67433 6.94843 -2.65353 0.00227 -0.01032 ( -0.08959 4.00000)
|
|
7.70013 6.24009 4.42750 -2.69888 -0.00021 0.00505 ( -0.08975 4.00000)
|
|
7.74012 9.80586 9.48240 -2.69888 -0.00022 -0.00505 ( -0.08975 4.00000)
|
|
6.16001 5.34865 1.89353 -2.65352 0.00225 0.01030 ( -0.08959 4.00000)
|
|
6.19219 5.34865 6.94843 -2.65351 0.00226 -0.01030 ( -0.08959 4.00000)
|
|
6.15610 8.91441 4.42750 -2.69882 -0.00021 0.00507 ( -0.08975 4.00000)
|
|
6.19610 7.13154 9.48240 -2.69887 -0.00022 -0.00508 ( -0.08975 4.00000)
|
|
7.70403 8.02298 1.89353 -2.65353 0.00225 0.01029 ( -0.08959 4.00000)
|
|
7.73622 8.02298 6.94843 -2.65355 0.00228 -0.01031 ( -0.08959 4.00000)
|
|
10.78818 0.89144 4.42750 -2.69885 -0.00020 0.00507 ( -0.08975 4.00000)
|
|
10.82817 4.45721 9.48240 -2.69887 -0.00023 -0.00503 ( -0.08975 4.00000)
|
|
9.24806 10.69730 1.89353 -2.65351 0.00224 0.01033 ( -0.08959 4.00000)
|
|
9.28024 0.00000 6.94843 -2.65352 0.00225 -0.01031 ( -0.08959 4.00000)
|
|
9.24415 3.56576 4.42750 -2.69885 -0.00028 0.00507 ( -0.08975 4.00000)
|
|
9.28415 1.78289 9.48240 -2.69884 -0.00024 -0.00508 ( -0.08975 4.00000)
|
|
10.79208 2.67433 1.89353 -2.65355 0.00225 0.01032 ( -0.08959 4.00000)
|
|
10.82427 2.67433 6.94843 -2.65355 0.00226 -0.01033 ( -0.08959 4.00000)
|
|
10.78818 6.24009 4.42750 -2.69886 -0.00021 0.00506 ( -0.08975 4.00000)
|
|
10.82817 9.80586 9.48240 -2.69888 -0.00024 -0.00510 ( -0.08975 4.00000)
|
|
9.24806 5.34865 1.89353 -2.65354 0.00228 0.01035 ( -0.08959 4.00000)
|
|
9.28024 5.34865 6.94843 -2.65354 0.00228 -0.01032 ( -0.08959 4.00000)
|
|
9.24415 8.91441 4.42750 -2.69884 -0.00021 0.00509 ( -0.08975 4.00000)
|
|
9.28415 7.13154 9.48240 -2.69884 -0.00025 -0.00504 ( -0.08975 4.00000)
|
|
10.79208 8.02298 1.89353 -2.65354 0.00226 0.01034 ( -0.08959 4.00000)
|
|
10.82427 8.02298 6.94843 -2.65352 0.00227 -0.01031 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.08592 0.00041 0.00042
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 2
|
|
|
|
|
|
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1849: real time 0.1854
|
|
HAMIL1: cpu time 16.7160: real time 16.7649
|
|
LRDIAG: cpu time 1.6241: real time 1.6269
|
|
LRDIIS: cpu time 55.6045: real time 55.8193
|
|
LRDIAG: cpu time 1.6833: real time 1.6938
|
|
--------------------------------------------
|
|
LOOP: cpu time 75.8136: real time 76.0909
|
|
|
|
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 = -22.47508145
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.47508145 eV
|
|
|
|
energy without entropy = -22.47508145
|
|
|
|
|
|
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1760: real time 0.1763
|
|
HAMIL1: cpu time 16.7291: real time 16.7629
|
|
LRDIAG: cpu time 1.6224: real time 1.6233
|
|
LRDIIS: cpu time 46.7602: real time 46.8274
|
|
LRDIAG: cpu time 1.7034: real time 1.7063
|
|
MIXING: cpu time 0.0025: real time 0.0025
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.1972: real time 70.3053
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.69600E+00 rms(broyden)= 0.69570E+00
|
|
rms(prec ) = 0.82024E+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 = -23.06499758
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.06499758 eV
|
|
|
|
energy without entropy = -23.06499758
|
|
|
|
|
|
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1759: real time 0.1759
|
|
HAMIL1: cpu time 16.9205: real time 16.9422
|
|
LRDIAG: cpu time 1.6713: real time 1.6725
|
|
LRDIIS: cpu time 46.9941: real time 47.1045
|
|
LRDIAG: cpu time 1.6514: real time 1.6553
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.6244: real time 70.7683
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41096E+00 rms(broyden)= 0.41094E+00
|
|
rms(prec ) = 0.47811E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3586
|
|
2.3586
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43844264
|
|
-V(xc)+E(xc) XCENC = 0.25272925
|
|
PAW double counting = 1.95273799 -1.95057441
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.23042480
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.41397461 eV
|
|
|
|
energy without entropy = -22.41397461
|
|
|
|
|
|
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1754: real time 0.1757
|
|
HAMIL1: cpu time 16.7467: real time 16.7618
|
|
LRDIAG: cpu time 1.6592: real time 1.6608
|
|
LRDIIS: cpu time 47.6421: real time 47.7247
|
|
LRDIAG: cpu time 1.6175: real time 1.6186
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.0382: real time 71.1423
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.64056E-01 rms(broyden)= 0.64050E-01
|
|
rms(prec ) = 0.72756E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.2120
|
|
2.0441 2.3799
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.32850396
|
|
-V(xc)+E(xc) XCENC = 1.41689400
|
|
PAW double counting = 10.46002849 -10.44666339
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.42522425
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.32346910 eV
|
|
|
|
energy without entropy = -22.32346910
|
|
|
|
|
|
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1753: real time 0.1757
|
|
HAMIL1: cpu time 16.7175: real time 16.7402
|
|
LRDIAG: cpu time 1.6258: real time 1.6272
|
|
LRDIIS: cpu time 47.7299: real time 47.8283
|
|
LRDIAG: cpu time 1.6172: real time 1.6183
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.0403: real time 71.1669
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.78918E-02 rms(broyden)= 0.78901E-02
|
|
rms(prec ) = 0.85943E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.0234
|
|
1.5094 2.4589 2.1021
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.40613373
|
|
-V(xc)+E(xc) XCENC = 1.54849632
|
|
PAW double counting = 10.37265878 -10.35712915
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.51663251
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.35874028 eV
|
|
|
|
energy without entropy = -22.35874028
|
|
|
|
|
|
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1756: real time 0.1759
|
|
HAMIL1: cpu time 16.7523: real time 16.7896
|
|
LRDIAG: cpu time 1.6415: real time 1.6483
|
|
LRDIIS: cpu time 49.4352: real time 49.4935
|
|
LRDIAG: cpu time 1.6161: real time 1.6171
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.8305: real time 72.9371
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37197E-02 rms(broyden)= 0.37191E-02
|
|
rms(prec ) = 0.39990E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1077
|
|
1.0524 3.0080 1.8663 2.5041
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41803889
|
|
-V(xc)+E(xc) XCENC = 1.56189632
|
|
PAW double counting = 10.15195869 -10.13649710
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52316094
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36384193 eV
|
|
|
|
energy without entropy = -22.36384193
|
|
|
|
|
|
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1745: real time 0.1747
|
|
HAMIL1: cpu time 16.8056: real time 16.8255
|
|
LRDIAG: cpu time 1.6266: real time 1.6276
|
|
LRDIIS: cpu time 48.2997: real time 48.3753
|
|
LRDIAG: cpu time 1.6159: real time 1.6175
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 71.7307: real time 71.8351
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.67068E-03 rms(broyden)= 0.67042E-03
|
|
rms(prec ) = 0.78264E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8674
|
|
2.8311 2.4328 1.9607 0.9317 1.1809
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42211034
|
|
-V(xc)+E(xc) XCENC = 1.56855165
|
|
PAW double counting = 9.94876890 -9.93341895
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52907957
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36728832 eV
|
|
|
|
energy without entropy = -22.36728832
|
|
|
|
|
|
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1739: real time 0.1739
|
|
HAMIL1: cpu time 16.8408: real time 16.8617
|
|
LRDIAG: cpu time 1.6264: real time 1.6275
|
|
LRDIIS: cpu time 49.8850: real time 49.9601
|
|
LRDIAG: cpu time 1.6173: real time 1.6184
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.3465: real time 73.4504
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.20540E-03 rms(broyden)= 0.20529E-03
|
|
rms(prec ) = 0.23898E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8851
|
|
2.9046 2.4584 1.9926 1.9926 0.9811 0.9811
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42461780
|
|
-V(xc)+E(xc) XCENC = 1.56932847
|
|
PAW double counting = 9.97376061 -9.95839771
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52724484
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36717126 eV
|
|
|
|
energy without entropy = -22.36717126
|
|
|
|
|
|
----------------------------------------- Iteration 2( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1754: real time 0.1754
|
|
HAMIL1: cpu time 16.7701: real time 16.7991
|
|
LRDIAG: cpu time 1.6255: real time 1.6267
|
|
LRDIIS: cpu time 51.0615: real time 51.1911
|
|
LRDIAG: cpu time 1.6583: real time 1.6598
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.4731: real time 74.6377
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.46896E-04 rms(broyden)= 0.46871E-04
|
|
rms(prec ) = 0.52604E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8252
|
|
2.8853 2.4986 2.3288 1.8963 1.2125 1.0261 0.9291
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42414465
|
|
-V(xc)+E(xc) XCENC = 1.56927225
|
|
PAW double counting = 9.97433271 -9.95896127
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52773852
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36723947 eV
|
|
|
|
energy without entropy = -22.36723947
|
|
|
|
|
|
----------------------------------------- Iteration 2( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1747: real time 0.1789
|
|
HAMIL1: cpu time 16.7284: real time 16.7512
|
|
LRDIAG: cpu time 1.6253: real time 1.6270
|
|
LRDIIS: cpu time 55.1267: real time 55.2430
|
|
LRDIAG: cpu time 1.6153: real time 1.6178
|
|
MIXING: cpu time 0.0033: real time 0.0033
|
|
--------------------------------------------
|
|
LOOP: cpu time 78.4548: real time 78.6206
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.19621E-04 rms(broyden)= 0.19616E-04
|
|
rms(prec ) = 0.21502E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8423
|
|
2.9258 2.6000 2.4550 2.0434 1.7542 1.0382 0.9608 0.9608
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42417628
|
|
-V(xc)+E(xc) XCENC = 1.56925911
|
|
PAW double counting = 9.97507778 -9.95970633
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52769489
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36724061 eV
|
|
|
|
energy without entropy = -22.36724061
|
|
|
|
|
|
----------------------------------------- Iteration 2( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1746: real time 0.1749
|
|
HAMIL1: cpu time 16.7342: real time 16.7545
|
|
LRDIAG: cpu time 1.6249: real time 1.6266
|
|
LRDIIS: cpu time 57.5674: real time 57.7259
|
|
LRDIAG: cpu time 1.6530: real time 1.6547
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 80.9545: real time 81.1400
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.87513E-05 rms(broyden)= 0.87499E-05
|
|
rms(prec ) = 0.10551E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7955
|
|
2.9261 2.7281 2.4353 2.1496 1.9125 1.1351 1.0424 0.9587 0.8715
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42415605
|
|
-V(xc)+E(xc) XCENC = 1.56926561
|
|
PAW double counting = 9.97599304 -9.96062037
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52772595
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36724372 eV
|
|
|
|
energy without entropy = -22.36724372
|
|
|
|
|
|
----------------------------------------- Iteration 2( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1744: real time 0.1747
|
|
HAMIL1: cpu time 16.7225: real time 16.8025
|
|
LRDIAG: cpu time 1.6278: real time 1.6292
|
|
LRDIIS: cpu time 60.0355: real time 60.1399
|
|
LRDIAG: cpu time 1.6151: real time 1.6165
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 83.3782: real time 83.5711
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12579E-05 rms(broyden)= 0.12559E-05
|
|
rms(prec ) = 0.13339E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7331
|
|
2.9369 2.6943 2.4313 2.1856 1.8785 1.1958 1.1958 0.9635 0.9246 0.9246
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42416556
|
|
-V(xc)+E(xc) XCENC = 1.56926427
|
|
PAW double counting = 9.97598772 -9.96061536
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52771465
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36724358 eV
|
|
|
|
energy without entropy = -22.36724358
|
|
|
|
|
|
----------------------------------------- Iteration 2( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1747: real time 0.1751
|
|
HAMIL1: cpu time 16.7318: real time 16.7559
|
|
LRDIAG: cpu time 1.6260: real time 1.6270
|
|
LRDIIS: cpu time 61.6352: real time 61.8393
|
|
LRDIAG: cpu time 1.6665: real time 1.6822
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.0211: real time 85.2695
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12023E-05 rms(broyden)= 0.12022E-05
|
|
rms(prec ) = 0.14218E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7117
|
|
2.9534 2.7112 2.4218 2.2856 1.8550 1.7364 1.1498 0.9839 0.9839 0.9652
|
|
0.7828
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42416547
|
|
-V(xc)+E(xc) XCENC = 1.56926502
|
|
PAW double counting = 9.97600280 -9.96063042
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52771566
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36724373 eV
|
|
|
|
energy without entropy = -22.36724373
|
|
|
|
|
|
----------------------------------------- Iteration 2( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1741: real time 0.1744
|
|
HAMIL1: cpu time 16.7176: real time 16.7977
|
|
LRDIAG: cpu time 1.6246: real time 1.6262
|
|
LRDIIS: cpu time 63.1395: real time 63.2553
|
|
LRDIAG: cpu time 1.6186: real time 1.6196
|
|
MIXING: cpu time 0.0037: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 86.4958: real time 86.6976
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.37304E-06 rms(broyden)= 0.37290E-06
|
|
rms(prec ) = 0.41686E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6740
|
|
2.9622 2.7328 2.4022 2.4022 1.9162 1.9162 1.1608 1.0068 1.0068 0.9828
|
|
0.7994 0.7994
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42416708
|
|
-V(xc)+E(xc) XCENC = 1.56926529
|
|
PAW double counting = 9.97600572 -9.96063337
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -21.52771426
|
|
---------------------------------------------------
|
|
free energy TOTEN = -22.36724371 eV
|
|
|
|
energy without entropy = -22.36724371
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 2 : -0.018 44.337 0.000
|
|
dielectric tensor component 2 : -0.002 7.006 0.000
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0560: real time 0.0560
|
|
FORNL : cpu time 19.8290: real time 19.8565
|
|
STRESS: cpu time 53.9998: real time 54.0487
|
|
FORCOR: cpu time 0.1221: real time 0.1221
|
|
OFIELD: cpu time 0.0005: real time 0.0005
|
|
FORLOC: cpu time 0.0569: real time 0.0571
|
|
FORNL : cpu time 19.8247: real time 19.8609
|
|
STRESS: cpu time 54.0119: real time 54.0875
|
|
FORCOR: cpu time 0.1219: real time 0.1220
|
|
OFIELD: cpu time 0.0005: real time 0.0005
|
|
FORNLD: cpu time 49.9385: real time 50.0839
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
0.00004 0.00003 0.23539 ( -0.00000 -0.00000 0.00678)
|
|
0.00003 0.00011 48.57455 ( -0.00000 -0.00001 1.91272)
|
|
0.23505 48.57458 0.00027 ( 0.00678 1.91272 -0.00001)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.00000 0.00000 0.00282
|
|
0.00000 0.00000 0.58258
|
|
0.00282 0.58258 0.00000
|
|
|
|
|
|
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.55141 0.89144 2.52649 -0.00625 2.67133 0.00024 ( 0.21285 4.00000)
|
|
1.53664 4.45721 7.58139 -0.00624 2.67136 -0.00023 ( 0.21285 4.00000)
|
|
12.34509 10.69730 10.10826 0.00422 2.67910 0.00011 ( 0.21280 4.00000)
|
|
0.00711 0.00000 5.05336 0.00421 2.67913 -0.00012 ( 0.21280 4.00000)
|
|
0.00739 3.56576 2.52649 -0.00624 2.67133 0.00024 ( 0.21285 4.00000)
|
|
12.34481 1.78289 7.58139 -0.00624 2.67135 -0.00023 ( 0.21285 4.00000)
|
|
1.53692 2.67433 10.10826 0.00422 2.67911 0.00008 ( 0.21280 4.00000)
|
|
1.55113 2.67433 5.05336 0.00421 2.67912 -0.00012 ( 0.21280 4.00000)
|
|
1.55141 6.24009 2.52649 -0.00626 2.67132 0.00024 ( 0.21285 4.00000)
|
|
1.53664 9.80586 7.58139 -0.00624 2.67134 -0.00023 ( 0.21285 4.00000)
|
|
12.34509 5.34865 10.10826 0.00419 2.67911 0.00011 ( 0.21280 4.00000)
|
|
0.00711 5.34865 5.05336 0.00420 2.67912 -0.00012 ( 0.21280 4.00000)
|
|
0.00739 8.91441 2.52649 -0.00623 2.67134 0.00023 ( 0.21285 4.00000)
|
|
12.34481 7.13154 7.58139 -0.00623 2.67135 -0.00024 ( 0.21285 4.00000)
|
|
1.53692 8.02298 10.10826 0.00422 2.67911 0.00012 ( 0.21280 4.00000)
|
|
1.55113 8.02298 5.05336 0.00420 2.67911 -0.00010 ( 0.21280 4.00000)
|
|
4.63946 0.89144 2.52649 -0.00625 2.67133 0.00023 ( 0.21285 4.00000)
|
|
4.62469 4.45721 7.58139 -0.00625 2.67136 -0.00023 ( 0.21285 4.00000)
|
|
3.08095 10.69730 10.10826 0.00420 2.67914 0.00009 ( 0.21280 4.00000)
|
|
3.09515 0.00000 5.05336 0.00419 2.67911 -0.00012 ( 0.21280 4.00000)
|
|
3.09544 3.56576 2.52649 -0.00625 2.67132 0.00023 ( 0.21285 4.00000)
|
|
3.08066 1.78289 7.58139 -0.00626 2.67133 -0.00023 ( 0.21285 4.00000)
|
|
4.62497 2.67433 10.10826 0.00420 2.67913 0.00008 ( 0.21280 4.00000)
|
|
4.63918 2.67433 5.05336 0.00421 2.67913 -0.00012 ( 0.21280 4.00000)
|
|
4.63946 6.24009 2.52649 -0.00626 2.67132 0.00023 ( 0.21285 4.00000)
|
|
4.62469 9.80586 7.58139 -0.00623 2.67134 -0.00023 ( 0.21285 4.00000)
|
|
3.08095 5.34865 10.10826 0.00421 2.67911 0.00010 ( 0.21280 4.00000)
|
|
3.09515 5.34865 5.05336 0.00420 2.67913 -0.00011 ( 0.21280 4.00000)
|
|
3.09544 8.91441 2.52649 -0.00625 2.67131 0.00023 ( 0.21285 4.00000)
|
|
3.08066 7.13154 7.58139 -0.00624 2.67135 -0.00022 ( 0.21285 4.00000)
|
|
4.62497 8.02298 10.10826 0.00420 2.67910 0.00011 ( 0.21280 4.00000)
|
|
4.63918 8.02298 5.05336 0.00421 2.67912 -0.00011 ( 0.21280 4.00000)
|
|
7.72751 0.89144 2.52649 -0.00624 2.67130 0.00024 ( 0.21285 4.00000)
|
|
7.71274 4.45721 7.58139 -0.00624 2.67133 -0.00023 ( 0.21285 4.00000)
|
|
6.16900 10.69730 10.10826 0.00423 2.67912 0.00010 ( 0.21280 4.00000)
|
|
6.18320 0.00000 5.05336 0.00421 2.67911 -0.00011 ( 0.21280 4.00000)
|
|
6.18349 3.56576 2.52649 -0.00623 2.67134 0.00023 ( 0.21285 4.00000)
|
|
6.16871 1.78289 7.58139 -0.00622 2.67135 -0.00023 ( 0.21285 4.00000)
|
|
7.71302 2.67433 10.10826 0.00420 2.67912 0.00010 ( 0.21280 4.00000)
|
|
7.72723 2.67433 5.05336 0.00419 2.67912 -0.00011 ( 0.21280 4.00000)
|
|
7.72751 6.24009 2.52649 -0.00625 2.67132 0.00023 ( 0.21285 4.00000)
|
|
7.71274 9.80586 7.58139 -0.00624 2.67135 -0.00022 ( 0.21285 4.00000)
|
|
6.16900 5.34865 10.10826 0.00421 2.67913 0.00010 ( 0.21280 4.00000)
|
|
6.18320 5.34865 5.05336 0.00419 2.67911 -0.00013 ( 0.21280 4.00000)
|
|
6.18349 8.91441 2.52649 -0.00625 2.67131 0.00023 ( 0.21285 4.00000)
|
|
6.16871 7.13154 7.58139 -0.00624 2.67135 -0.00024 ( 0.21285 4.00000)
|
|
7.71302 8.02298 10.10826 0.00420 2.67912 0.00010 ( 0.21280 4.00000)
|
|
7.72723 8.02298 5.05336 0.00420 2.67911 -0.00012 ( 0.21280 4.00000)
|
|
10.81556 0.89144 2.52649 -0.00625 2.67131 0.00022 ( 0.21285 4.00000)
|
|
10.80079 4.45721 7.58139 -0.00623 2.67134 -0.00024 ( 0.21285 4.00000)
|
|
9.25705 10.69730 10.10826 0.00422 2.67912 0.00011 ( 0.21280 4.00000)
|
|
9.27125 0.00000 5.05336 0.00422 2.67912 -0.00011 ( 0.21280 4.00000)
|
|
9.27154 3.56576 2.52649 -0.00623 2.67132 0.00022 ( 0.21285 4.00000)
|
|
9.25676 1.78289 7.58139 -0.00624 2.67134 -0.00022 ( 0.21285 4.00000)
|
|
10.80107 2.67433 10.10826 0.00421 2.67910 0.00012 ( 0.21280 4.00000)
|
|
10.81528 2.67433 5.05336 0.00422 2.67912 -0.00013 ( 0.21280 4.00000)
|
|
10.81556 6.24009 2.52649 -0.00624 2.67133 0.00024 ( 0.21285 4.00000)
|
|
10.80079 9.80586 7.58139 -0.00624 2.67136 -0.00023 ( 0.21285 4.00000)
|
|
9.25705 5.34865 10.10826 0.00421 2.67913 0.00009 ( 0.21280 4.00000)
|
|
9.27125 5.34865 5.05336 0.00421 2.67913 -0.00012 ( 0.21280 4.00000)
|
|
9.27154 8.91441 2.52649 -0.00623 2.67131 0.00023 ( 0.21285 4.00000)
|
|
9.25676 7.13154 7.58139 -0.00624 2.67134 -0.00022 ( 0.21285 4.00000)
|
|
10.80107 8.02298 10.10826 0.00421 2.67914 0.00010 ( 0.21280 4.00000)
|
|
10.81528 8.02298 5.05336 0.00418 2.67912 -0.00012 ( 0.21280 4.00000)
|
|
1.52403 0.89144 4.42750 -0.00018 -2.69574 0.00008 ( -0.08975 4.00000)
|
|
1.56402 4.45721 9.48240 -0.00019 -2.69576 -0.00008 ( -0.08975 4.00000)
|
|
12.33610 10.69730 1.89353 0.00225 -2.65066 -0.00015 ( -0.08959 4.00000)
|
|
0.01610 0.00000 6.94843 0.00226 -2.65070 0.00012 ( -0.08959 4.00000)
|
|
12.33220 3.56576 4.42750 -0.00020 -2.69579 0.00008 ( -0.08975 4.00000)
|
|
0.02000 1.78289 9.48240 -0.00021 -2.69578 -0.00006 ( -0.08975 4.00000)
|
|
1.52793 2.67433 1.89353 0.00224 -2.65065 -0.00013 ( -0.08959 4.00000)
|
|
1.56012 2.67433 6.94843 0.00223 -2.65071 0.00014 ( -0.08959 4.00000)
|
|
1.52403 6.24009 4.42750 -0.00019 -2.69578 0.00006 ( -0.08975 4.00000)
|
|
1.56402 9.80586 9.48240 -0.00018 -2.69573 -0.00009 ( -0.08975 4.00000)
|
|
12.33610 5.34865 1.89353 0.00222 -2.65064 -0.00014 ( -0.08959 4.00000)
|
|
0.01610 5.34865 6.94843 0.00226 -2.65068 0.00014 ( -0.08959 4.00000)
|
|
12.33220 8.91441 4.42750 -0.00018 -2.69576 0.00006 ( -0.08975 4.00000)
|
|
0.02000 7.13154 9.48240 -0.00019 -2.69575 -0.00008 ( -0.08975 4.00000)
|
|
1.52793 8.02298 1.89353 0.00223 -2.65062 -0.00014 ( -0.08959 4.00000)
|
|
1.56012 8.02298 6.94843 0.00224 -2.65069 0.00017 ( -0.08959 4.00000)
|
|
4.61208 0.89144 4.42750 -0.00019 -2.69576 0.00006 ( -0.08975 4.00000)
|
|
4.65207 4.45721 9.48240 -0.00021 -2.69578 -0.00008 ( -0.08975 4.00000)
|
|
3.07196 10.69730 1.89353 0.00224 -2.65061 -0.00012 ( -0.08959 4.00000)
|
|
3.10414 0.00000 6.94843 0.00223 -2.65072 0.00011 ( -0.08959 4.00000)
|
|
3.06805 3.56576 4.42750 -0.00018 -2.69574 0.00008 ( -0.08975 4.00000)
|
|
3.10805 1.78289 9.48240 -0.00023 -2.69576 -0.00009 ( -0.08975 4.00000)
|
|
4.61598 2.67433 1.89353 0.00223 -2.65067 -0.00016 ( -0.08959 4.00000)
|
|
4.64817 2.67433 6.94843 0.00223 -2.65068 0.00011 ( -0.08959 4.00000)
|
|
4.61208 6.24009 4.42750 -0.00018 -2.69575 0.00009 ( -0.08975 4.00000)
|
|
4.65207 9.80586 9.48240 -0.00019 -2.69575 -0.00007 ( -0.08975 4.00000)
|
|
3.07196 5.34865 1.89353 0.00224 -2.65066 -0.00015 ( -0.08959 4.00000)
|
|
3.10414 5.34865 6.94843 0.00224 -2.65067 0.00010 ( -0.08959 4.00000)
|
|
3.06805 8.91441 4.42750 -0.00019 -2.69575 0.00010 ( -0.08975 4.00000)
|
|
3.10805 7.13154 9.48240 -0.00018 -2.69576 -0.00005 ( -0.08975 4.00000)
|
|
4.61598 8.02298 1.89353 0.00220 -2.65066 -0.00014 ( -0.08959 4.00000)
|
|
4.64817 8.02298 6.94843 0.00229 -2.65070 0.00015 ( -0.08959 4.00000)
|
|
7.70013 0.89144 4.42750 -0.00020 -2.69578 0.00010 ( -0.08975 4.00000)
|
|
7.74012 4.45721 9.48240 -0.00020 -2.69574 -0.00007 ( -0.08975 4.00000)
|
|
6.16001 10.69730 1.89353 0.00225 -2.65068 -0.00014 ( -0.08959 4.00000)
|
|
6.19219 0.00000 6.94843 0.00225 -2.65070 0.00013 ( -0.08959 4.00000)
|
|
6.15610 3.56576 4.42750 -0.00019 -2.69577 0.00007 ( -0.08975 4.00000)
|
|
6.19610 1.78289 9.48240 -0.00015 -2.69575 -0.00008 ( -0.08975 4.00000)
|
|
7.70403 2.67433 1.89353 0.00223 -2.65065 -0.00014 ( -0.08959 4.00000)
|
|
7.73622 2.67433 6.94843 0.00224 -2.65067 0.00017 ( -0.08959 4.00000)
|
|
7.70013 6.24009 4.42750 -0.00018 -2.69575 0.00008 ( -0.08975 4.00000)
|
|
7.74012 9.80586 9.48240 -0.00020 -2.69578 -0.00010 ( -0.08975 4.00000)
|
|
6.16001 5.34865 1.89353 0.00225 -2.65064 -0.00015 ( -0.08959 4.00000)
|
|
6.19219 5.34865 6.94843 0.00225 -2.65070 0.00012 ( -0.08959 4.00000)
|
|
6.15610 8.91441 4.42750 -0.00021 -2.69576 0.00007 ( -0.08975 4.00000)
|
|
6.19610 7.13154 9.48240 -0.00020 -2.69580 -0.00007 ( -0.08975 4.00000)
|
|
7.70403 8.02298 1.89353 0.00225 -2.65068 -0.00014 ( -0.08959 4.00000)
|
|
7.73622 8.02298 6.94843 0.00223 -2.65072 0.00015 ( -0.08959 4.00000)
|
|
10.78818 0.89144 4.42750 -0.00021 -2.69576 0.00009 ( -0.08975 4.00000)
|
|
10.82817 4.45721 9.48240 -0.00018 -2.69574 -0.00009 ( -0.08975 4.00000)
|
|
9.24806 10.69730 1.89353 0.00222 -2.65066 -0.00013 ( -0.08959 4.00000)
|
|
9.28024 0.00000 6.94843 0.00225 -2.65068 0.00011 ( -0.08959 4.00000)
|
|
9.24415 3.56576 4.42750 -0.00017 -2.69573 0.00006 ( -0.08975 4.00000)
|
|
9.28415 1.78289 9.48240 -0.00022 -2.69576 -0.00005 ( -0.08975 4.00000)
|
|
10.79208 2.67433 1.89353 0.00221 -2.65066 -0.00014 ( -0.08959 4.00000)
|
|
10.82427 2.67433 6.94843 0.00225 -2.65069 0.00017 ( -0.08959 4.00000)
|
|
10.78818 6.24009 4.42750 -0.00021 -2.69577 0.00007 ( -0.08975 4.00000)
|
|
10.82817 9.80586 9.48240 -0.00019 -2.69577 -0.00007 ( -0.08975 4.00000)
|
|
9.24806 5.34865 1.89353 0.00227 -2.65064 -0.00015 ( -0.08959 4.00000)
|
|
9.28024 5.34865 6.94843 0.00226 -2.65069 0.00012 ( -0.08959 4.00000)
|
|
9.24415 8.91441 4.42750 -0.00018 -2.69574 0.00008 ( -0.08975 4.00000)
|
|
9.28415 7.13154 9.48240 -0.00018 -2.69576 -0.00008 ( -0.08975 4.00000)
|
|
10.79208 8.02298 1.89353 0.00223 -2.65062 -0.00015 ( -0.08959 4.00000)
|
|
10.82427 8.02298 6.94843 0.00223 -2.65068 0.00012 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00044 0.12873 -0.00027
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Linear response to external field, progress :
|
|
Direction: 3
|
|
|
|
|
|
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1835: real time 0.1840
|
|
HAMIL1: cpu time 16.7307: real time 16.7551
|
|
LRDIAG: cpu time 1.6540: real time 1.6552
|
|
LRDIIS: cpu time 55.9899: real time 56.1365
|
|
LRDIAG: cpu time 1.6904: real time 1.6935
|
|
--------------------------------------------
|
|
LOOP: cpu time 76.2493: real time 76.4250
|
|
|
|
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 = -23.41651500
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.41651500 eV
|
|
|
|
energy without entropy = -23.41651500
|
|
|
|
|
|
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1750: real time 0.1752
|
|
HAMIL1: cpu time 16.7110: real time 16.7564
|
|
LRDIAG: cpu time 1.6186: real time 1.6203
|
|
LRDIIS: cpu time 46.4232: real time 46.5466
|
|
LRDIAG: cpu time 1.6887: real time 1.6904
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.7860: real time 69.9609
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.70083E+00 rms(broyden)= 0.70043E+00
|
|
rms(prec ) = 0.82268E+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 = -24.14008344
|
|
---------------------------------------------------
|
|
free energy TOTEN = -24.14008344 eV
|
|
|
|
energy without entropy = -24.14008344
|
|
|
|
|
|
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1783: real time 0.2101
|
|
HAMIL1: cpu time 16.6987: real time 16.7442
|
|
LRDIAG: cpu time 1.6282: real time 1.6296
|
|
LRDIIS: cpu time 46.5717: real time 46.6721
|
|
LRDIAG: cpu time 1.6178: real time 1.6188
|
|
MIXING: cpu time 0.0027: real time 0.0027
|
|
--------------------------------------------
|
|
LOOP: cpu time 69.8471: real time 70.0449
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.41496E+00 rms(broyden)= 0.41494E+00
|
|
rms(prec ) = 0.48117E+00
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.3722
|
|
2.3722
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -0.43523116
|
|
-V(xc)+E(xc) XCENC = 0.25515895
|
|
PAW double counting = 1.95232047 -1.94994324
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -23.33858398
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.51627895 eV
|
|
|
|
energy without entropy = -23.51627895
|
|
|
|
|
|
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1759: real time 0.1759
|
|
HAMIL1: cpu time 16.6830: real time 16.7566
|
|
LRDIAG: cpu time 1.6876: real time 1.6914
|
|
LRDIIS: cpu time 47.3868: real time 47.7106
|
|
LRDIAG: cpu time 1.6141: real time 1.6179
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.7345: real time 71.1510
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.62706E-01 rms(broyden)= 0.62702E-01
|
|
rms(prec ) = 0.71341E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 2.1879
|
|
1.9815 2.3943
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.33594944
|
|
-V(xc)+E(xc) XCENC = 1.44170558
|
|
PAW double counting = 10.68352390 -10.66887171
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.55447884
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.43407052 eV
|
|
|
|
energy without entropy = -23.43407052
|
|
|
|
|
|
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1749: real time 0.1754
|
|
HAMIL1: cpu time 16.6266: real time 16.6864
|
|
LRDIAG: cpu time 1.6237: real time 1.6271
|
|
LRDIIS: cpu time 47.6491: real time 47.7872
|
|
LRDIAG: cpu time 1.6149: real time 1.6187
|
|
MIXING: cpu time 0.0028: real time 0.0028
|
|
--------------------------------------------
|
|
LOOP: cpu time 70.7990: real time 71.1101
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.94614E-02 rms(broyden)= 0.94595E-02
|
|
rms(prec ) = 0.10457E-01
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9952
|
|
1.4290 2.4364 2.1202
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.41159090
|
|
-V(xc)+E(xc) XCENC = 1.56682783
|
|
PAW double counting = 10.75710302 -10.74033526
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.63844774
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.46644306 eV
|
|
|
|
energy without entropy = -23.46644306
|
|
|
|
|
|
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1748: real time 0.1748
|
|
HAMIL1: cpu time 16.7497: real time 16.7727
|
|
LRDIAG: cpu time 1.6278: real time 1.6304
|
|
LRDIIS: cpu time 49.3238: real time 49.3868
|
|
LRDIAG: cpu time 1.6264: real time 1.6351
|
|
MIXING: cpu time 0.0030: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.6487: real time 72.7744
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.38217E-02 rms(broyden)= 0.38210E-02
|
|
rms(prec ) = 0.41545E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.9187
|
|
1.0303 1.7069 2.4688 2.4688
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42206835
|
|
-V(xc)+E(xc) XCENC = 1.58163045
|
|
PAW double counting = 10.54420131 -10.52744244
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.64839295
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47207196 eV
|
|
|
|
energy without entropy = -23.47207196
|
|
|
|
|
|
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1738: real time 0.1742
|
|
HAMIL1: cpu time 16.6439: real time 16.6726
|
|
LRDIAG: cpu time 1.6267: real time 1.6281
|
|
LRDIIS: cpu time 48.9855: real time 49.1583
|
|
LRDIAG: cpu time 1.6147: real time 1.6159
|
|
MIXING: cpu time 0.0029: real time 0.0029
|
|
--------------------------------------------
|
|
LOOP: cpu time 72.2903: real time 72.4977
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.12171E-02 rms(broyden)= 0.12169E-02
|
|
rms(prec ) = 0.14055E-02
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8877
|
|
2.7893 2.4219 1.9619 0.9667 1.2986
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42570168
|
|
-V(xc)+E(xc) XCENC = 1.58657338
|
|
PAW double counting = 10.41342039 -10.39673557
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65199778
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47444126 eV
|
|
|
|
energy without entropy = -23.47444126
|
|
|
|
|
|
----------------------------------------- Iteration 3( 8) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1742: real time 0.1748
|
|
HAMIL1: cpu time 16.7099: real time 16.7280
|
|
LRDIAG: cpu time 1.6300: real time 1.6314
|
|
LRDIIS: cpu time 50.0857: real time 50.2273
|
|
LRDIAG: cpu time 1.6439: real time 1.6449
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 73.4423: real time 73.6243
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.18239E-03 rms(broyden)= 0.18221E-03
|
|
rms(prec ) = 0.20557E-03
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7986
|
|
2.8627 2.4570 1.9174 1.3923 1.0812 1.0812
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42983070
|
|
-V(xc)+E(xc) XCENC = 1.58974683
|
|
PAW double counting = 10.37042117 -10.35376256
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65205911
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47548437 eV
|
|
|
|
energy without entropy = -23.47548437
|
|
|
|
|
|
----------------------------------------- Iteration 3( 9) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1744: real time 0.1747
|
|
HAMIL1: cpu time 16.6774: real time 16.7047
|
|
LRDIAG: cpu time 1.6696: real time 1.6709
|
|
LRDIIS: cpu time 51.2186: real time 51.2951
|
|
LRDIAG: cpu time 1.6171: real time 1.6180
|
|
MIXING: cpu time 0.0031: real time 0.0031
|
|
--------------------------------------------
|
|
LOOP: cpu time 74.5641: real time 74.6741
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.92255E-04 rms(broyden)= 0.92233E-04
|
|
rms(prec ) = 0.99286E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8070
|
|
2.8611 2.4082 2.2092 1.8532 1.2610 0.9438 1.1122
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42954706
|
|
-V(xc)+E(xc) XCENC = 1.58973729
|
|
PAW double counting = 10.36706648 -10.35040626
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65241046
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47556000 eV
|
|
|
|
energy without entropy = -23.47556000
|
|
|
|
|
|
----------------------------------------- Iteration 3( 10) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1740: real time 0.1745
|
|
HAMIL1: cpu time 16.7492: real time 16.8054
|
|
LRDIAG: cpu time 1.6352: real time 1.6442
|
|
LRDIIS: cpu time 54.1874: real time 54.3267
|
|
LRDIAG: cpu time 1.6163: real time 1.6175
|
|
MIXING: cpu time 0.0032: real time 0.0032
|
|
--------------------------------------------
|
|
LOOP: cpu time 77.5766: real time 77.7857
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.26023E-04 rms(broyden)= 0.26015E-04
|
|
rms(prec ) = 0.30086E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.8129
|
|
2.9443 2.5673 2.3700 2.0145 0.9983 0.9983 1.3053 1.3053
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42969707
|
|
-V(xc)+E(xc) XCENC = 1.58980334
|
|
PAW double counting = 10.37007698 -10.35341313
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65233832
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47556819 eV
|
|
|
|
energy without entropy = -23.47556819
|
|
|
|
|
|
----------------------------------------- Iteration 3( 11) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1737: real time 0.1743
|
|
HAMIL1: cpu time 16.6731: real time 16.6960
|
|
LRDIAG: cpu time 1.6294: real time 1.6587
|
|
LRDIIS: cpu time 56.3372: real time 56.4916
|
|
LRDIAG: cpu time 1.6551: real time 1.6561
|
|
MIXING: cpu time 0.0035: real time 0.0035
|
|
--------------------------------------------
|
|
LOOP: cpu time 79.6432: real time 79.8914
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.13908E-04 rms(broyden)= 0.13906E-04
|
|
rms(prec ) = 0.16914E-04
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7120
|
|
2.9180 2.6430 2.4276 1.9623 1.3944 1.2735 1.0621 0.9742 0.7533
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42962949
|
|
-V(xc)+E(xc) XCENC = 1.58979029
|
|
PAW double counting = 10.37064111 -10.35397610
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65240088
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47557507 eV
|
|
|
|
energy without entropy = -23.47557507
|
|
|
|
|
|
----------------------------------------- Iteration 3( 12) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1737: real time 0.1740
|
|
HAMIL1: cpu time 16.7329: real time 16.7492
|
|
LRDIAG: cpu time 1.6251: real time 1.6280
|
|
LRDIIS: cpu time 59.4609: real time 59.6166
|
|
LRDIAG: cpu time 1.6504: real time 1.6516
|
|
MIXING: cpu time 0.0034: real time 0.0034
|
|
--------------------------------------------
|
|
LOOP: cpu time 82.8961: real time 83.0758
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.42210E-05 rms(broyden)= 0.42202E-05
|
|
rms(prec ) = 0.48272E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7525
|
|
2.9899 2.6828 2.4673 2.1919 1.8947 1.3108 1.0387 1.0387 0.9552 0.9552
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42965059
|
|
-V(xc)+E(xc) XCENC = 1.58979333
|
|
PAW double counting = 10.37081489 -10.35415002
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65238128
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47557367 eV
|
|
|
|
energy without entropy = -23.47557367
|
|
|
|
|
|
----------------------------------------- Iteration 3( 13) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1726: real time 0.1733
|
|
HAMIL1: cpu time 16.8318: real time 16.8647
|
|
LRDIAG: cpu time 1.6416: real time 1.6447
|
|
LRDIIS: cpu time 60.8069: real time 60.8992
|
|
LRDIAG: cpu time 1.6149: real time 1.6161
|
|
MIXING: cpu time 0.0036: real time 0.0036
|
|
--------------------------------------------
|
|
LOOP: cpu time 84.2385: real time 84.3740
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.23994E-05 rms(broyden)= 0.23993E-05
|
|
rms(prec ) = 0.29734E-05
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.7111
|
|
3.0260 2.7554 2.4137 2.2918 1.9331 1.3161 1.3161 1.0256 1.0256 0.9432
|
|
0.7756
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42965655
|
|
-V(xc)+E(xc) XCENC = 1.58979612
|
|
PAW double counting = 10.37097356 -10.35430873
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65237858
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47557418 eV
|
|
|
|
energy without entropy = -23.47557418
|
|
|
|
|
|
----------------------------------------- Iteration 3( 14) ---------------------------------------
|
|
|
|
|
|
POT+DIJ: cpu time 0.1736: real time 0.1738
|
|
HAMIL1: cpu time 16.6408: real time 16.6596
|
|
LRDIAG: cpu time 1.6246: real time 1.6258
|
|
LRDIIS: cpu time 62.5773: real time 62.6952
|
|
LRDIAG: cpu time 1.6169: real time 1.6182
|
|
MIXING: cpu time 0.0037: real time 0.0037
|
|
--------------------------------------------
|
|
LOOP: cpu time 85.8330: real time 85.9749
|
|
|
|
Broyden mixing:
|
|
rms(total) = 0.51462E-06 rms(broyden)= 0.51361E-06
|
|
rms(prec ) = 0.59132E-06
|
|
weight for this iteration 100.00
|
|
|
|
eigenvalues of (default mixing * dielectric matrix)
|
|
average eigenvalue GAMMA= 1.6687
|
|
3.0011 2.7659 2.3984 2.3984 1.9486 1.3779 1.1628 1.1628 1.1587 0.9704
|
|
0.8741 0.8050
|
|
|
|
Free energy of the ion-electron system (eV)
|
|
---------------------------------------------------
|
|
-Hartree energ DENC = -2.42965706
|
|
-V(xc)+E(xc) XCENC = 1.58979532
|
|
PAW double counting = 10.37095565 -10.35429088
|
|
entropy T*S EENTRO = 0.00000000
|
|
eigenvalues EBANDS = -22.65237704
|
|
---------------------------------------------------
|
|
free energy TOTEN = -23.47557402 eV
|
|
|
|
energy without entropy = -23.47557402
|
|
|
|
|
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
|
|
|
|
change of polarisation eV/A/(eV/A) component 3 : -0.000 -0.000 46.553
|
|
dielectric tensor component 3 : -0.000 -0.000 7.306
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
FORLOC: cpu time 0.0560: real time 0.0560
|
|
FORNL : cpu time 19.8322: real time 19.8530
|
|
STRESS: cpu time 53.9289: real time 54.1082
|
|
FORCOR: cpu time 0.1218: real time 0.1218
|
|
OFIELD: cpu time 0.0005: real time 0.0005
|
|
FORLOC: cpu time 0.0565: real time 0.0565
|
|
FORNL : cpu time 19.8286: real time 19.8465
|
|
STRESS: cpu time 54.0048: real time 54.1924
|
|
FORCOR: cpu time 0.1223: real time 0.1224
|
|
OFIELD: cpu time 0.0006: real time 0.0006
|
|
FORNLD: cpu time 50.0196: real time 50.0759
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
|
|
-----------------------------------------------------------------------------
|
|
43.45941 0.33140 -0.00028 ( 1.94629 0.00674 -0.00000)
|
|
0.33147 43.48764 0.00012 ( 0.00674 1.94736 -0.00000)
|
|
-0.00019 0.00021-81.61094 ( -0.00000 -0.00000 -3.82680)
|
|
|
|
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
|
|
-----------------------------------------------------------------------------
|
|
0.52123 0.00397 -0.00000
|
|
0.00398 0.52157 0.00000
|
|
-0.00000 0.00000 -0.97881
|
|
|
|
|
|
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
|
|
-----------------------------------------------------------------------------------------
|
|
1.55141 0.89144 2.52649 -0.00756 -0.00004 2.62990 ( 0.21285 4.00000)
|
|
1.53664 4.45721 7.58139 0.00756 0.00006 2.62992 ( 0.21285 4.00000)
|
|
12.34509 10.69730 10.10826 -0.01125 -0.00008 2.90889 ( 0.21280 4.00000)
|
|
0.00711 0.00000 5.05336 0.01123 0.00005 2.90888 ( 0.21280 4.00000)
|
|
0.00739 3.56576 2.52649 -0.00759 -0.00007 2.62992 ( 0.21285 4.00000)
|
|
12.34481 1.78289 7.58139 0.00757 0.00006 2.62992 ( 0.21285 4.00000)
|
|
1.53692 2.67433 10.10826 -0.01124 -0.00005 2.90890 ( 0.21280 4.00000)
|
|
1.55113 2.67433 5.05336 0.01124 0.00007 2.90890 ( 0.21280 4.00000)
|
|
1.55141 6.24009 2.52649 -0.00759 -0.00005 2.62994 ( 0.21285 4.00000)
|
|
1.53664 9.80586 7.58139 0.00758 0.00006 2.62992 ( 0.21285 4.00000)
|
|
12.34509 5.34865 10.10826 -0.01126 -0.00007 2.90889 ( 0.21280 4.00000)
|
|
0.00711 5.34865 5.05336 0.01123 0.00008 2.90891 ( 0.21280 4.00000)
|
|
0.00739 8.91441 2.52649 -0.00756 -0.00005 2.62993 ( 0.21285 4.00000)
|
|
12.34481 7.13154 7.58139 0.00760 0.00007 2.62990 ( 0.21285 4.00000)
|
|
1.53692 8.02298 10.10826 -0.01123 -0.00007 2.90891 ( 0.21280 4.00000)
|
|
1.55113 8.02298 5.05336 0.01123 0.00011 2.90889 ( 0.21280 4.00000)
|
|
4.63946 0.89144 2.52649 -0.00760 -0.00006 2.62992 ( 0.21285 4.00000)
|
|
4.62469 4.45721 7.58139 0.00759 0.00007 2.62993 ( 0.21285 4.00000)
|
|
3.08095 10.69730 10.10826 -0.01123 -0.00003 2.90889 ( 0.21280 4.00000)
|
|
3.09515 0.00000 5.05336 0.01126 0.00007 2.90890 ( 0.21280 4.00000)
|
|
3.09544 3.56576 2.52649 -0.00757 -0.00006 2.62992 ( 0.21285 4.00000)
|
|
3.08066 1.78289 7.58139 0.00759 0.00006 2.62993 ( 0.21285 4.00000)
|
|
4.62497 2.67433 10.10826 -0.01126 -0.00008 2.90889 ( 0.21280 4.00000)
|
|
4.63918 2.67433 5.05336 0.01124 0.00007 2.90888 ( 0.21280 4.00000)
|
|
4.63946 6.24009 2.52649 -0.00758 -0.00006 2.62991 ( 0.21285 4.00000)
|
|
4.62469 9.80586 7.58139 0.00758 0.00005 2.62991 ( 0.21285 4.00000)
|
|
3.08095 5.34865 10.10826 -0.01123 -0.00006 2.90888 ( 0.21280 4.00000)
|
|
3.09515 5.34865 5.05336 0.01125 0.00008 2.90890 ( 0.21280 4.00000)
|
|
3.09544 8.91441 2.52649 -0.00758 -0.00006 2.62993 ( 0.21285 4.00000)
|
|
3.08066 7.13154 7.58139 0.00757 0.00005 2.62992 ( 0.21285 4.00000)
|
|
4.62497 8.02298 10.10826 -0.01126 -0.00005 2.90891 ( 0.21280 4.00000)
|
|
4.63918 8.02298 5.05336 0.01122 0.00009 2.90891 ( 0.21280 4.00000)
|
|
7.72751 0.89144 2.52649 -0.00757 -0.00004 2.62991 ( 0.21285 4.00000)
|
|
7.71274 4.45721 7.58139 0.00757 0.00004 2.62994 ( 0.21285 4.00000)
|
|
6.16900 10.69730 10.10826 -0.01124 -0.00007 2.90889 ( 0.21280 4.00000)
|
|
6.18320 0.00000 5.05336 0.01123 0.00008 2.90892 ( 0.21280 4.00000)
|
|
6.18349 3.56576 2.52649 -0.00757 -0.00007 2.62991 ( 0.21285 4.00000)
|
|
6.16871 1.78289 7.58139 0.00759 0.00006 2.62991 ( 0.21285 4.00000)
|
|
7.71302 2.67433 10.10826 -0.01123 -0.00007 2.90889 ( 0.21280 4.00000)
|
|
7.72723 2.67433 5.05336 0.01124 0.00005 2.90890 ( 0.21280 4.00000)
|
|
7.72751 6.24009 2.52649 -0.00758 -0.00006 2.62991 ( 0.21285 4.00000)
|
|
7.71274 9.80586 7.58139 0.00758 0.00006 2.62991 ( 0.21285 4.00000)
|
|
6.16900 5.34865 10.10826 -0.01123 -0.00009 2.90890 ( 0.21280 4.00000)
|
|
6.18320 5.34865 5.05336 0.01125 0.00007 2.90891 ( 0.21280 4.00000)
|
|
6.18349 8.91441 2.52649 -0.00760 -0.00006 2.62992 ( 0.21285 4.00000)
|
|
6.16871 7.13154 7.58139 0.00758 0.00006 2.62990 ( 0.21285 4.00000)
|
|
7.71302 8.02298 10.10826 -0.01123 -0.00006 2.90888 ( 0.21280 4.00000)
|
|
7.72723 8.02298 5.05336 0.01125 0.00009 2.90887 ( 0.21280 4.00000)
|
|
10.81556 0.89144 2.52649 -0.00758 -0.00005 2.62992 ( 0.21285 4.00000)
|
|
10.80079 4.45721 7.58139 0.00760 0.00006 2.62993 ( 0.21285 4.00000)
|
|
9.25705 10.69730 10.10826 -0.01124 -0.00005 2.90888 ( 0.21280 4.00000)
|
|
9.27125 0.00000 5.05336 0.01125 0.00007 2.90889 ( 0.21280 4.00000)
|
|
9.27154 3.56576 2.52649 -0.00758 -0.00006 2.62991 ( 0.21285 4.00000)
|
|
9.25676 1.78289 7.58139 0.00758 0.00005 2.62991 ( 0.21285 4.00000)
|
|
10.80107 2.67433 10.10826 -0.01123 -0.00007 2.90889 ( 0.21280 4.00000)
|
|
10.81528 2.67433 5.05336 0.01125 0.00010 2.90891 ( 0.21280 4.00000)
|
|
10.81556 6.24009 2.52649 -0.00757 -0.00005 2.62993 ( 0.21285 4.00000)
|
|
10.80079 9.80586 7.58139 0.00758 0.00008 2.62992 ( 0.21285 4.00000)
|
|
9.25705 5.34865 10.10826 -0.01123 -0.00006 2.90888 ( 0.21280 4.00000)
|
|
9.27125 5.34865 5.05336 0.01125 0.00009 2.90890 ( 0.21280 4.00000)
|
|
9.27154 8.91441 2.52649 -0.00758 -0.00006 2.62991 ( 0.21285 4.00000)
|
|
9.25676 7.13154 7.58139 0.00756 0.00005 2.62993 ( 0.21285 4.00000)
|
|
10.80107 8.02298 10.10826 -0.01126 -0.00004 2.90890 ( 0.21280 4.00000)
|
|
10.81528 8.02298 5.05336 0.01126 0.00006 2.90890 ( 0.21280 4.00000)
|
|
1.52403 0.89144 4.42750 0.00914 -0.00018 -2.73193 ( -0.08975 4.00000)
|
|
1.56402 4.45721 9.48240 -0.00914 0.00011 -2.73191 ( -0.08975 4.00000)
|
|
12.33610 10.69730 1.89353 0.00583 -0.00008 -2.80423 ( -0.08959 4.00000)
|
|
0.01610 0.00000 6.94843 -0.00586 0.00004 -2.80421 ( -0.08959 4.00000)
|
|
12.33220 3.56576 4.42750 0.00913 -0.00017 -2.73195 ( -0.08975 4.00000)
|
|
0.02000 1.78289 9.48240 -0.00913 0.00015 -2.73195 ( -0.08975 4.00000)
|
|
1.52793 2.67433 1.89353 0.00583 -0.00009 -2.80423 ( -0.08959 4.00000)
|
|
1.56012 2.67433 6.94843 -0.00582 0.00007 -2.80424 ( -0.08959 4.00000)
|
|
1.52403 6.24009 4.42750 0.00916 -0.00017 -2.73194 ( -0.08975 4.00000)
|
|
1.56402 9.80586 9.48240 -0.00914 0.00019 -2.73190 ( -0.08975 4.00000)
|
|
12.33610 5.34865 1.89353 0.00582 -0.00004 -2.80420 ( -0.08959 4.00000)
|
|
0.01610 5.34865 6.94843 -0.00581 0.00003 -2.80423 ( -0.08959 4.00000)
|
|
12.33220 8.91441 4.42750 0.00916 -0.00017 -2.73192 ( -0.08975 4.00000)
|
|
0.02000 7.13154 9.48240 -0.00911 0.00016 -2.73193 ( -0.08975 4.00000)
|
|
1.52793 8.02298 1.89353 0.00583 -0.00006 -2.80418 ( -0.08959 4.00000)
|
|
1.56012 8.02298 6.94843 -0.00583 0.00005 -2.80420 ( -0.08959 4.00000)
|
|
4.61208 0.89144 4.42750 0.00914 -0.00013 -2.73193 ( -0.08975 4.00000)
|
|
4.65207 4.45721 9.48240 -0.00915 0.00015 -2.73192 ( -0.08975 4.00000)
|
|
3.07196 10.69730 1.89353 0.00587 -0.00004 -2.80418 ( -0.08959 4.00000)
|
|
3.10414 0.00000 6.94843 -0.00582 0.00005 -2.80424 ( -0.08959 4.00000)
|
|
3.06805 3.56576 4.42750 0.00914 -0.00016 -2.73189 ( -0.08975 4.00000)
|
|
3.10805 1.78289 9.48240 -0.00910 0.00013 -2.73189 ( -0.08975 4.00000)
|
|
4.61598 2.67433 1.89353 0.00583 -0.00004 -2.80421 ( -0.08959 4.00000)
|
|
4.64817 2.67433 6.94843 -0.00581 0.00004 -2.80423 ( -0.08959 4.00000)
|
|
4.61208 6.24009 4.42750 0.00915 -0.00018 -2.73191 ( -0.08975 4.00000)
|
|
4.65207 9.80586 9.48240 -0.00915 0.00015 -2.73191 ( -0.08975 4.00000)
|
|
3.07196 5.34865 1.89353 0.00584 -0.00005 -2.80420 ( -0.08959 4.00000)
|
|
3.10414 5.34865 6.94843 -0.00582 0.00011 -2.80419 ( -0.08959 4.00000)
|
|
3.06805 8.91441 4.42750 0.00916 -0.00017 -2.73194 ( -0.08975 4.00000)
|
|
3.10805 7.13154 9.48240 -0.00916 0.00013 -2.73189 ( -0.08975 4.00000)
|
|
4.61598 8.02298 1.89353 0.00585 -0.00006 -2.80422 ( -0.08959 4.00000)
|
|
4.64817 8.02298 6.94843 -0.00582 0.00008 -2.80425 ( -0.08959 4.00000)
|
|
7.70013 0.89144 4.42750 0.00915 -0.00016 -2.73190 ( -0.08975 4.00000)
|
|
7.74012 4.45721 9.48240 -0.00917 0.00017 -2.73190 ( -0.08975 4.00000)
|
|
6.16001 10.69730 1.89353 0.00583 -0.00010 -2.80425 ( -0.08959 4.00000)
|
|
6.19219 0.00000 6.94843 -0.00583 0.00005 -2.80423 ( -0.08959 4.00000)
|
|
6.15610 3.56576 4.42750 0.00914 -0.00019 -2.73194 ( -0.08975 4.00000)
|
|
6.19610 1.78289 9.48240 -0.00914 0.00015 -2.73190 ( -0.08975 4.00000)
|
|
7.70403 2.67433 1.89353 0.00584 -0.00007 -2.80422 ( -0.08959 4.00000)
|
|
7.73622 2.67433 6.94843 -0.00586 0.00005 -2.80421 ( -0.08959 4.00000)
|
|
7.70013 6.24009 4.42750 0.00915 -0.00017 -2.73197 ( -0.08975 4.00000)
|
|
7.74012 9.80586 9.48240 -0.00916 0.00016 -2.73198 ( -0.08975 4.00000)
|
|
6.16001 5.34865 1.89353 0.00583 -0.00006 -2.80420 ( -0.08959 4.00000)
|
|
6.19219 5.34865 6.94843 -0.00582 0.00002 -2.80421 ( -0.08959 4.00000)
|
|
6.15610 8.91441 4.42750 0.00914 -0.00018 -2.73192 ( -0.08975 4.00000)
|
|
6.19610 7.13154 9.48240 -0.00916 0.00016 -2.73196 ( -0.08975 4.00000)
|
|
7.70403 8.02298 1.89353 0.00586 -0.00007 -2.80423 ( -0.08959 4.00000)
|
|
7.73622 8.02298 6.94843 -0.00579 0.00005 -2.80423 ( -0.08959 4.00000)
|
|
10.78818 0.89144 4.42750 0.00915 -0.00019 -2.73194 ( -0.08975 4.00000)
|
|
10.82817 4.45721 9.48240 -0.00912 0.00021 -2.73193 ( -0.08975 4.00000)
|
|
9.24806 10.69730 1.89353 0.00582 -0.00001 -2.80424 ( -0.08959 4.00000)
|
|
9.28024 0.00000 6.94843 -0.00577 0.00006 -2.80423 ( -0.08959 4.00000)
|
|
9.24415 3.56576 4.42750 0.00917 -0.00017 -2.73192 ( -0.08975 4.00000)
|
|
9.28415 1.78289 9.48240 -0.00916 0.00017 -2.73198 ( -0.08975 4.00000)
|
|
10.79208 2.67433 1.89353 0.00586 -0.00007 -2.80422 ( -0.08959 4.00000)
|
|
10.82427 2.67433 6.94843 -0.00578 0.00008 -2.80421 ( -0.08959 4.00000)
|
|
10.78818 6.24009 4.42750 0.00916 -0.00016 -2.73189 ( -0.08975 4.00000)
|
|
10.82817 9.80586 9.48240 -0.00910 0.00013 -2.73187 ( -0.08975 4.00000)
|
|
9.24806 5.34865 1.89353 0.00583 -0.00008 -2.80422 ( -0.08959 4.00000)
|
|
9.28024 5.34865 6.94843 -0.00584 0.00008 -2.80423 ( -0.08959 4.00000)
|
|
9.24415 8.91441 4.42750 0.00911 -0.00016 -2.73195 ( -0.08975 4.00000)
|
|
9.28415 7.13154 9.48240 -0.00914 0.00014 -2.73193 ( -0.08975 4.00000)
|
|
10.79208 8.02298 1.89353 0.00578 -0.00006 -2.80418 ( -0.08959 4.00000)
|
|
10.82427 8.02298 6.94843 -0.00581 0.00005 -2.80422 ( -0.08959 4.00000)
|
|
-----------------------------------------------------------------------------------------
|
|
total drift (improves with k-points): 0.00040 -0.00005 0.08547
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.015423 -0.002375 -0.000009
|
|
-0.002370 7.005799 -0.000007
|
|
-0.000008 0.000011 7.305927
|
|
------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
|
|
------------------------------------------------------
|
|
7.015423 -0.002375 -0.000009
|
|
-0.002370 7.005799 -0.000007
|
|
-0.000008 0.000011 7.305927
|
|
------------------------------------------------------
|
|
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00106 0.00030 0.00053 0.00035 0.23434 48.67047
|
|
y 0.00004 0.00011 0.00027 0.00003 48.57458 0.23539
|
|
z 43.45941 43.48764 -81.61094 0.33147 0.00021 -0.00028
|
|
|
|
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
|
|
XX YY ZZ XY YZ ZX
|
|
--------------------------------------------------------------------------------
|
|
x -0.00001 0.00000 0.00001 0.00000 0.00281 0.58373
|
|
y 0.00000 0.00000 0.00000 0.00000 0.58258 0.00282
|
|
z 0.52123 0.52157 -0.97881 0.00398 0.00000 -0.00000
|
|
|
|
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
|
|
---------------------------------------------------------------------------------
|
|
ion 1
|
|
1 2.67262 -0.00625 -0.00012
|
|
2 -0.00626 2.67032 0.00024
|
|
3 -0.00757 -0.00004 2.62923
|
|
ion 2
|
|
1 2.67263 -0.00625 0.00010
|
|
2 -0.00625 2.67036 -0.00022
|
|
3 0.00756 0.00006 2.62925
|
|
ion 3
|
|
1 2.68112 0.00423 0.01594
|
|
2 0.00421 2.67809 0.00011
|
|
3 -0.01126 -0.00008 2.90822
|
|
ion 4
|
|
1 2.68108 0.00421 -0.01592
|
|
2 0.00421 2.67812 -0.00011
|
|
3 0.01122 0.00006 2.90822
|
|
ion 5
|
|
1 2.67262 -0.00626 -0.00010
|
|
2 -0.00625 2.67033 0.00024
|
|
3 -0.00759 -0.00007 2.62925
|
|
ion 6
|
|
1 2.67261 -0.00625 0.00011
|
|
2 -0.00624 2.67034 -0.00023
|
|
3 0.00757 0.00006 2.62925
|
|
ion 7
|
|
1 2.68111 0.00421 0.01593
|
|
2 0.00421 2.67811 0.00008
|
|
3 -0.01124 -0.00005 2.90823
|
|
ion 8
|
|
1 2.68110 0.00422 -0.01594
|
|
2 0.00421 2.67811 -0.00012
|
|
3 0.01124 0.00007 2.90823
|
|
ion 9
|
|
1 2.67262 -0.00624 -0.00009
|
|
2 -0.00626 2.67031 0.00024
|
|
3 -0.00759 -0.00005 2.62927
|
|
ion 10
|
|
1 2.67262 -0.00625 0.00011
|
|
2 -0.00624 2.67034 -0.00022
|
|
3 0.00758 0.00006 2.62925
|
|
ion 11
|
|
1 2.68110 0.00422 0.01595
|
|
2 0.00419 2.67810 0.00012
|
|
3 -0.01126 -0.00006 2.90823
|
|
ion 12
|
|
1 2.68111 0.00422 -0.01594
|
|
2 0.00420 2.67811 -0.00012
|
|
3 0.01123 0.00008 2.90825
|
|
ion 13
|
|
1 2.67262 -0.00626 -0.00011
|
|
2 -0.00624 2.67033 0.00023
|
|
3 -0.00756 -0.00005 2.62926
|
|
ion 14
|
|
1 2.67262 -0.00626 0.00011
|
|
2 -0.00624 2.67034 -0.00024
|
|
3 0.00760 0.00007 2.62924
|
|
ion 15
|
|
1 2.68111 0.00422 0.01592
|
|
2 0.00421 2.67811 0.00012
|
|
3 -0.01123 -0.00007 2.90824
|
|
ion 16
|
|
1 2.68111 0.00421 -0.01595
|
|
2 0.00419 2.67810 -0.00010
|
|
3 0.01123 0.00011 2.90823
|
|
ion 17
|
|
1 2.67263 -0.00624 -0.00010
|
|
2 -0.00625 2.67032 0.00023
|
|
3 -0.00760 -0.00006 2.62925
|
|
ion 18
|
|
1 2.67262 -0.00625 0.00010
|
|
2 -0.00625 2.67036 -0.00022
|
|
3 0.00758 0.00007 2.62926
|
|
ion 19
|
|
1 2.68111 0.00421 0.01594
|
|
2 0.00419 2.67813 0.00009
|
|
3 -0.01123 -0.00003 2.90822
|
|
ion 20
|
|
1 2.68111 0.00422 -0.01594
|
|
2 0.00419 2.67811 -0.00011
|
|
3 0.01126 0.00007 2.90823
|
|
ion 21
|
|
1 2.67263 -0.00626 -0.00011
|
|
2 -0.00625 2.67032 0.00024
|
|
3 -0.00758 -0.00006 2.62925
|
|
ion 22
|
|
1 2.67262 -0.00626 0.00010
|
|
2 -0.00626 2.67033 -0.00023
|
|
3 0.00759 0.00006 2.62926
|
|
ion 23
|
|
1 2.68111 0.00422 0.01595
|
|
2 0.00420 2.67812 0.00009
|
|
3 -0.01126 -0.00008 2.90822
|
|
ion 24
|
|
1 2.68110 0.00421 -0.01591
|
|
2 0.00421 2.67812 -0.00011
|
|
3 0.01124 0.00007 2.90822
|
|
ion 25
|
|
1 2.67263 -0.00626 -0.00011
|
|
2 -0.00626 2.67032 0.00023
|
|
3 -0.00758 -0.00005 2.62924
|
|
ion 26
|
|
1 2.67263 -0.00626 0.00010
|
|
2 -0.00623 2.67033 -0.00023
|
|
3 0.00758 0.00005 2.62924
|
|
ion 27
|
|
1 2.68110 0.00423 0.01592
|
|
2 0.00421 2.67810 0.00011
|
|
3 -0.01124 -0.00005 2.90822
|
|
ion 28
|
|
1 2.68110 0.00423 -0.01593
|
|
2 0.00420 2.67812 -0.00011
|
|
3 0.01124 0.00008 2.90824
|
|
ion 29
|
|
1 2.67262 -0.00625 -0.00010
|
|
2 -0.00625 2.67031 0.00023
|
|
3 -0.00759 -0.00006 2.62926
|
|
ion 30
|
|
1 2.67263 -0.00627 0.00011
|
|
2 -0.00625 2.67034 -0.00022
|
|
3 0.00756 0.00005 2.62925
|
|
ion 31
|
|
1 2.68110 0.00423 0.01592
|
|
2 0.00419 2.67809 0.00012
|
|
3 -0.01126 -0.00005 2.90824
|
|
ion 32
|
|
1 2.68109 0.00421 -0.01593
|
|
2 0.00421 2.67811 -0.00011
|
|
3 0.01122 0.00009 2.90824
|
|
ion 33
|
|
1 2.67263 -0.00624 -0.00009
|
|
2 -0.00624 2.67030 0.00024
|
|
3 -0.00758 -0.00004 2.62925
|
|
ion 34
|
|
1 2.67262 -0.00626 0.00012
|
|
2 -0.00625 2.67033 -0.00023
|
|
3 0.00756 0.00004 2.62927
|
|
ion 35
|
|
1 2.68109 0.00423 0.01592
|
|
2 0.00422 2.67811 0.00010
|
|
3 -0.01124 -0.00007 2.90822
|
|
ion 36
|
|
1 2.68111 0.00422 -0.01592
|
|
2 0.00421 2.67810 -0.00011
|
|
3 0.01123 0.00008 2.90825
|
|
ion 37
|
|
1 2.67262 -0.00625 -0.00010
|
|
2 -0.00623 2.67034 0.00023
|
|
3 -0.00757 -0.00007 2.62924
|
|
ion 38
|
|
1 2.67262 -0.00627 0.00010
|
|
2 -0.00623 2.67035 -0.00022
|
|
3 0.00758 0.00006 2.62924
|
|
ion 39
|
|
1 2.68111 0.00423 0.01591
|
|
2 0.00420 2.67812 0.00010
|
|
3 -0.01123 -0.00007 2.90822
|
|
ion 40
|
|
1 2.68111 0.00424 -0.01592
|
|
2 0.00419 2.67811 -0.00011
|
|
3 0.01123 0.00005 2.90823
|
|
ion 41
|
|
1 2.67263 -0.00624 -0.00011
|
|
2 -0.00626 2.67032 0.00023
|
|
3 -0.00758 -0.00006 2.62924
|
|
ion 42
|
|
1 2.67261 -0.00625 0.00008
|
|
2 -0.00624 2.67034 -0.00021
|
|
3 0.00757 0.00006 2.62924
|
|
ion 43
|
|
1 2.68110 0.00423 0.01593
|
|
2 0.00421 2.67813 0.00011
|
|
3 -0.01124 -0.00009 2.90823
|
|
ion 44
|
|
1 2.68108 0.00422 -0.01593
|
|
2 0.00419 2.67811 -0.00012
|
|
3 0.01125 0.00007 2.90824
|
|
ion 45
|
|
1 2.67263 -0.00625 -0.00011
|
|
2 -0.00625 2.67031 0.00023
|
|
3 -0.00760 -0.00006 2.62925
|
|
ion 46
|
|
1 2.67262 -0.00625 0.00010
|
|
2 -0.00624 2.67035 -0.00024
|
|
3 0.00758 0.00006 2.62923
|
|
ion 47
|
|
1 2.68110 0.00423 0.01593
|
|
2 0.00420 2.67811 0.00010
|
|
3 -0.01123 -0.00006 2.90821
|
|
ion 48
|
|
1 2.68110 0.00423 -0.01593
|
|
2 0.00419 2.67811 -0.00012
|
|
3 0.01125 0.00009 2.90821
|
|
ion 49
|
|
1 2.67262 -0.00625 -0.00011
|
|
2 -0.00625 2.67031 0.00022
|
|
3 -0.00758 -0.00005 2.62925
|
|
ion 50
|
|
1 2.67263 -0.00626 0.00012
|
|
2 -0.00624 2.67033 -0.00024
|
|
3 0.00759 0.00006 2.62927
|
|
ion 51
|
|
1 2.68112 0.00423 0.01592
|
|
2 0.00421 2.67811 0.00012
|
|
3 -0.01124 -0.00005 2.90821
|
|
ion 52
|
|
1 2.68111 0.00424 -0.01592
|
|
2 0.00422 2.67811 -0.00010
|
|
3 0.01124 0.00008 2.90822
|
|
ion 53
|
|
1 2.67264 -0.00625 -0.00008
|
|
2 -0.00623 2.67032 0.00023
|
|
3 -0.00759 -0.00006 2.62924
|
|
ion 54
|
|
1 2.67264 -0.00625 0.00011
|
|
2 -0.00624 2.67034 -0.00022
|
|
3 0.00757 0.00006 2.62924
|
|
ion 55
|
|
1 2.68110 0.00424 0.01593
|
|
2 0.00421 2.67810 0.00012
|
|
3 -0.01123 -0.00007 2.90822
|
|
ion 56
|
|
1 2.68111 0.00423 -0.01595
|
|
2 0.00422 2.67812 -0.00013
|
|
3 0.01125 0.00010 2.90824
|
|
ion 57
|
|
1 2.67264 -0.00625 -0.00013
|
|
2 -0.00624 2.67032 0.00024
|
|
3 -0.00758 -0.00005 2.62926
|
|
ion 58
|
|
1 2.67263 -0.00626 0.00010
|
|
2 -0.00624 2.67036 -0.00022
|
|
3 0.00757 0.00008 2.62925
|
|
ion 59
|
|
1 2.68111 0.00423 0.01593
|
|
2 0.00421 2.67813 0.00009
|
|
3 -0.01124 -0.00006 2.90822
|
|
ion 60
|
|
1 2.68111 0.00420 -0.01593
|
|
2 0.00420 2.67813 -0.00012
|
|
3 0.01125 0.00009 2.90823
|
|
ion 61
|
|
1 2.67264 -0.00625 -0.00012
|
|
2 -0.00623 2.67030 0.00023
|
|
3 -0.00758 -0.00006 2.62924
|
|
ion 62
|
|
1 2.67263 -0.00625 0.00012
|
|
2 -0.00624 2.67033 -0.00022
|
|
3 0.00756 0.00005 2.62926
|
|
ion 63
|
|
1 2.68110 0.00423 0.01593
|
|
2 0.00420 2.67814 0.00011
|
|
3 -0.01126 -0.00004 2.90823
|
|
ion 64
|
|
1 2.68109 0.00422 -0.01594
|
|
2 0.00418 2.67812 -0.00011
|
|
3 0.01126 0.00006 2.90823
|
|
ion 65
|
|
1 -2.69951 -0.00020 0.00504
|
|
2 -0.00019 -2.69675 0.00009
|
|
3 0.00913 -0.00018 -2.73260
|
|
ion 66
|
|
1 -2.69953 -0.00023 -0.00507
|
|
2 -0.00019 -2.69677 -0.00008
|
|
3 -0.00914 0.00011 -2.73258
|
|
ion 67
|
|
1 -2.65419 0.00224 0.01031
|
|
2 0.00224 -2.65166 -0.00015
|
|
3 0.00583 -0.00008 -2.80490
|
|
ion 68
|
|
1 -2.65420 0.00225 -0.01033
|
|
2 0.00226 -2.65171 0.00012
|
|
3 -0.00586 0.00005 -2.80488
|
|
ion 69
|
|
1 -2.69957 -0.00022 0.00504
|
|
2 -0.00020 -2.69679 0.00008
|
|
3 0.00913 -0.00017 -2.73261
|
|
ion 70
|
|
1 -2.69951 -0.00022 -0.00506
|
|
2 -0.00022 -2.69679 -0.00006
|
|
3 -0.00914 0.00015 -2.73262
|
|
ion 71
|
|
1 -2.65422 0.00224 0.01031
|
|
2 0.00224 -2.65166 -0.00013
|
|
3 0.00582 -0.00009 -2.80489
|
|
ion 72
|
|
1 -2.65420 0.00229 -0.01032
|
|
2 0.00223 -2.65171 0.00014
|
|
3 -0.00582 0.00007 -2.80491
|
|
ion 73
|
|
1 -2.69951 -0.00023 0.00508
|
|
2 -0.00020 -2.69678 0.00007
|
|
3 0.00915 -0.00017 -2.73261
|
|
ion 74
|
|
1 -2.69951 -0.00023 -0.00507
|
|
2 -0.00018 -2.69674 -0.00009
|
|
3 -0.00914 0.00019 -2.73257
|
|
ion 75
|
|
1 -2.65421 0.00225 0.01033
|
|
2 0.00221 -2.65164 -0.00014
|
|
3 0.00582 -0.00004 -2.80487
|
|
ion 76
|
|
1 -2.65420 0.00228 -0.01032
|
|
2 0.00226 -2.65169 0.00015
|
|
3 -0.00582 0.00003 -2.80490
|
|
ion 77
|
|
1 -2.69950 -0.00023 0.00506
|
|
2 -0.00018 -2.69677 0.00006
|
|
3 0.00915 -0.00017 -2.73259
|
|
ion 78
|
|
1 -2.69954 -0.00022 -0.00505
|
|
2 -0.00019 -2.69676 -0.00008
|
|
3 -0.00912 0.00017 -2.73259
|
|
ion 79
|
|
1 -2.65420 0.00224 0.01035
|
|
2 0.00222 -2.65163 -0.00014
|
|
3 0.00583 -0.00006 -2.80485
|
|
ion 80
|
|
1 -2.65420 0.00227 -0.01031
|
|
2 0.00224 -2.65169 0.00017
|
|
3 -0.00583 0.00005 -2.80486
|
|
ion 81
|
|
1 -2.69951 -0.00024 0.00509
|
|
2 -0.00020 -2.69676 0.00006
|
|
3 0.00914 -0.00013 -2.73259
|
|
ion 82
|
|
1 -2.69949 -0.00020 -0.00508
|
|
2 -0.00022 -2.69678 -0.00008
|
|
3 -0.00915 0.00015 -2.73258
|
|
ion 83
|
|
1 -2.65421 0.00225 0.01031
|
|
2 0.00223 -2.65162 -0.00012
|
|
3 0.00587 -0.00004 -2.80485
|
|
ion 84
|
|
1 -2.65423 0.00227 -0.01031
|
|
2 0.00222 -2.65173 0.00011
|
|
3 -0.00583 0.00005 -2.80491
|
|
ion 85
|
|
1 -2.69954 -0.00021 0.00506
|
|
2 -0.00018 -2.69675 0.00008
|
|
3 0.00913 -0.00016 -2.73256
|
|
ion 86
|
|
1 -2.69953 -0.00021 -0.00505
|
|
2 -0.00023 -2.69677 -0.00009
|
|
3 -0.00910 0.00013 -2.73255
|
|
ion 87
|
|
1 -2.65421 0.00227 0.01033
|
|
2 0.00223 -2.65167 -0.00015
|
|
3 0.00583 -0.00004 -2.80488
|
|
ion 88
|
|
1 -2.65416 0.00226 -0.01032
|
|
2 0.00222 -2.65168 0.00011
|
|
3 -0.00581 0.00004 -2.80489
|
|
ion 89
|
|
1 -2.69953 -0.00023 0.00507
|
|
2 -0.00018 -2.69675 0.00009
|
|
3 0.00915 -0.00018 -2.73258
|
|
ion 90
|
|
1 -2.69951 -0.00023 -0.00506
|
|
2 -0.00020 -2.69675 -0.00007
|
|
3 -0.00915 0.00015 -2.73258
|
|
ion 91
|
|
1 -2.65421 0.00223 0.01032
|
|
2 0.00224 -2.65167 -0.00015
|
|
3 0.00584 -0.00005 -2.80487
|
|
ion 92
|
|
1 -2.65419 0.00226 -0.01033
|
|
2 0.00224 -2.65168 0.00011
|
|
3 -0.00582 0.00011 -2.80486
|
|
ion 93
|
|
1 -2.69952 -0.00025 0.00506
|
|
2 -0.00020 -2.69676 0.00010
|
|
3 0.00915 -0.00017 -2.73260
|
|
ion 94
|
|
1 -2.69957 -0.00023 -0.00509
|
|
2 -0.00018 -2.69677 -0.00005
|
|
3 -0.00916 0.00013 -2.73256
|
|
ion 95
|
|
1 -2.65419 0.00226 0.01032
|
|
2 0.00220 -2.65167 -0.00013
|
|
3 0.00584 -0.00006 -2.80489
|
|
ion 96
|
|
1 -2.65422 0.00226 -0.01036
|
|
2 0.00228 -2.65171 0.00015
|
|
3 -0.00583 0.00009 -2.80491
|
|
ion 97
|
|
1 -2.69951 -0.00025 0.00508
|
|
2 -0.00021 -2.69679 0.00010
|
|
3 0.00915 -0.00016 -2.73256
|
|
ion 98
|
|
1 -2.69950 -0.00025 -0.00508
|
|
2 -0.00021 -2.69675 -0.00006
|
|
3 -0.00917 0.00017 -2.73256
|
|
ion 99
|
|
1 -2.65422 0.00226 0.01035
|
|
2 0.00225 -2.65168 -0.00014
|
|
3 0.00583 -0.00010 -2.80492
|
|
ion 100
|
|
1 -2.65420 0.00229 -0.01035
|
|
2 0.00224 -2.65171 0.00013
|
|
3 -0.00583 0.00005 -2.80490
|
|
ion 101
|
|
1 -2.69951 -0.00022 0.00509
|
|
2 -0.00020 -2.69678 0.00008
|
|
3 0.00914 -0.00019 -2.73260
|
|
ion 102
|
|
1 -2.69951 -0.00026 -0.00509
|
|
2 -0.00015 -2.69676 -0.00008
|
|
3 -0.00914 0.00015 -2.73257
|
|
ion 103
|
|
1 -2.65423 0.00222 0.01037
|
|
2 0.00223 -2.65165 -0.00013
|
|
3 0.00584 -0.00007 -2.80489
|
|
ion 104
|
|
1 -2.65420 0.00227 -0.01032
|
|
2 0.00224 -2.65168 0.00017
|
|
3 -0.00586 0.00005 -2.80488
|
|
ion 105
|
|
1 -2.69955 -0.00021 0.00505
|
|
2 -0.00019 -2.69675 0.00008
|
|
3 0.00915 -0.00017 -2.73264
|
|
ion 106
|
|
1 -2.69956 -0.00023 -0.00505
|
|
2 -0.00021 -2.69679 -0.00010
|
|
3 -0.00916 0.00016 -2.73265
|
|
ion 107
|
|
1 -2.65419 0.00225 0.01030
|
|
2 0.00225 -2.65164 -0.00014
|
|
3 0.00583 -0.00006 -2.80487
|
|
ion 108
|
|
1 -2.65418 0.00226 -0.01030
|
|
2 0.00225 -2.65170 0.00012
|
|
3 -0.00583 0.00002 -2.80488
|
|
ion 109
|
|
1 -2.69950 -0.00022 0.00507
|
|
2 -0.00021 -2.69676 0.00008
|
|
3 0.00914 -0.00017 -2.73259
|
|
ion 110
|
|
1 -2.69954 -0.00022 -0.00509
|
|
2 -0.00020 -2.69680 -0.00007
|
|
3 -0.00916 0.00016 -2.73263
|
|
ion 111
|
|
1 -2.65420 0.00224 0.01029
|
|
2 0.00224 -2.65168 -0.00014
|
|
3 0.00585 -0.00007 -2.80490
|
|
ion 112
|
|
1 -2.65422 0.00228 -0.01032
|
|
2 0.00222 -2.65173 0.00016
|
|
3 -0.00579 0.00005 -2.80490
|
|
ion 113
|
|
1 -2.69952 -0.00021 0.00507
|
|
2 -0.00021 -2.69676 0.00009
|
|
3 0.00915 -0.00019 -2.73261
|
|
ion 114
|
|
1 -2.69954 -0.00023 -0.00503
|
|
2 -0.00018 -2.69675 -0.00009
|
|
3 -0.00912 0.00021 -2.73260
|
|
ion 115
|
|
1 -2.65418 0.00223 0.01032
|
|
2 0.00222 -2.65166 -0.00013
|
|
3 0.00581 -0.00001 -2.80491
|
|
ion 116
|
|
1 -2.65419 0.00224 -0.01032
|
|
2 0.00225 -2.65168 0.00012
|
|
3 -0.00578 0.00006 -2.80490
|
|
ion 117
|
|
1 -2.69952 -0.00029 0.00507
|
|
2 -0.00017 -2.69673 0.00006
|
|
3 0.00916 -0.00017 -2.73259
|
|
ion 118
|
|
1 -2.69951 -0.00024 -0.00508
|
|
2 -0.00022 -2.69676 -0.00005
|
|
3 -0.00917 0.00017 -2.73265
|
|
ion 119
|
|
1 -2.65422 0.00225 0.01031
|
|
2 0.00221 -2.65167 -0.00014
|
|
3 0.00586 -0.00007 -2.80489
|
|
ion 120
|
|
1 -2.65422 0.00225 -0.01033
|
|
2 0.00224 -2.65170 0.00017
|
|
3 -0.00578 0.00008 -2.80488
|
|
ion 121
|
|
1 -2.69953 -0.00022 0.00506
|
|
2 -0.00021 -2.69677 0.00008
|
|
3 0.00916 -0.00016 -2.73256
|
|
ion 122
|
|
1 -2.69956 -0.00025 -0.00510
|
|
2 -0.00019 -2.69678 -0.00006
|
|
3 -0.00911 0.00013 -2.73253
|
|
ion 123
|
|
1 -2.65421 0.00228 0.01035
|
|
2 0.00227 -2.65165 -0.00015
|
|
3 0.00583 -0.00008 -2.80488
|
|
ion 124
|
|
1 -2.65421 0.00228 -0.01032
|
|
2 0.00226 -2.65170 0.00012
|
|
3 -0.00585 0.00008 -2.80489
|
|
ion 125
|
|
1 -2.69951 -0.00021 0.00508
|
|
2 -0.00018 -2.69675 0.00008
|
|
3 0.00911 -0.00016 -2.73261
|
|
ion 126
|
|
1 -2.69952 -0.00025 -0.00504
|
|
2 -0.00018 -2.69676 -0.00008
|
|
3 -0.00915 0.00014 -2.73259
|
|
ion 127
|
|
1 -2.65421 0.00226 0.01034
|
|
2 0.00223 -2.65163 -0.00015
|
|
3 0.00578 -0.00006 -2.80485
|
|
ion 128
|
|
1 -2.65419 0.00227 -0.01031
|
|
2 0.00223 -2.65169 0.00012
|
|
3 -0.00581 0.00006 -2.80489
|
|
|
|
|
|
--------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
LOOP+: cpu time 9059.0499: real time 9081.3808
|
|
4ORBIT: cpu time 0.0000: real time 0.0000
|
|
|
|
total amount of memory used by VASP MPI-rank0 220748. kBytes
|
|
=======================================================================
|
|
|
|
base : 30000. kBytes
|
|
nonl-proj : 93327. kBytes
|
|
fftplans : 5705. kBytes
|
|
grid : 23210. kBytes
|
|
one-center: 393. kBytes
|
|
wavefun : 68113. kBytes
|
|
|
|
|
|
|
|
General timing and accounting informations for this job:
|
|
========================================================
|
|
|
|
Total CPU time used (sec): 9072.100
|
|
User time (sec): 9031.855
|
|
System time (sec): 40.245
|
|
Elapsed time (sec): 9094.882
|
|
|
|
Maximum memory used (kb): 638232.
|
|
Average memory used (kb): N/A
|
|
|
|
Minor page faults: 2000170
|
|
Major page faults: 2
|
|
Voluntary context switches: 10813
|