vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.02.20 06:24:34 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 8 cores, 16 groups -------------------------------------------------------------------------------------------------------- INCAR: NPAR = 16 NCORE = 8 SYSTEM = heter_biocl_ws2 PREC = Normal ENCUT = 520.000 IBRION = -1 NSW = 0 ISIF = 0 NELMIN = 1 EDIFF = 1.0e-06 VOSKOWN = 1 NWRITE = 2 IMIX = 0 NELM = 1 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .TRUE. ADDGRID = .TRUE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 1.46 0.99 0.73 NPAR = 128 POTCAR: PAW_PBE W_sv 04Sep2015 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Bi_d 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE W_sv 04Sep2015 VRHFIN =W : 5p6s5d LEXCH = PE EATOM = 1865.5791 eV, 137.1162 Ry TITEL = PAW_PBE W_sv 04Sep2015 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 183.850; ZVAL = 14.000 mass and valenz RCORE = 2.500 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 223.057; ENMIN = 167.293 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 373.438 DEXC = 0.000 RMAX = 2.565 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.539 radius for radial grids RDEPT = 2.126 core radius for aug-charge Atomic configuration 15 entries n l j E occ. 1 0 0.50 -69465.5834 2.0000 2 0 0.50 -11986.2640 2.0000 2 1 1.50 -10479.8613 6.0000 3 0 0.50 -2759.0756 2.0000 3 1 1.50 -2313.1855 6.0000 3 2 2.50 -1801.1183 10.0000 4 0 0.50 -567.6789 2.0000 4 1 1.50 -421.4692 6.0000 4 2 2.50 -236.3471 10.0000 4 3 3.50 -31.2665 14.0000 5 0 0.50 -77.1084 2.0000 6 0 0.50 -5.1438 1.0000 5 1 1.50 -41.3856 6.0000 5 2 2.50 -3.3185 5.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -77.1084470 23 2.100 0 -5.1437956 23 2.300 1 -41.3855615 23 2.500 1 -2.7211652 23 2.500 2 -3.3185025 23 2.500 2 -1.5965151 23 2.500 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Bi_d 06Sep2000 VRHFIN =Bi: LEXCH = PE EATOM = 1959.2045 eV, 143.9975 Ry TITEL = PAW_PBE Bi_d 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.200 partial core radius POMASS = 208.980; ZVAL = 15.000 mass and valenz RCORE = 2.500 outmost cutoff radius RWIGS = 3.090; RWIGS = 1.635 wigner-seitz radius (au A) ENMAX = 242.839; ENMIN = 182.129 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 442.899 DEXC = 0.000 RMAX = 2.551 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.650 radius for radial grids RDEPT = 2.039 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -90639.6581 2.0000 2 0 0.50 -16282.4666 2.0000 2 1 1.50 -13922.8286 6.0000 3 0 0.50 -3930.4763 2.0000 3 1 1.50 -3256.7013 6.0000 3 2 2.50 -2581.6168 10.0000 4 0 0.50 -902.2614 2.0000 4 1 1.50 -681.5915 6.0000 4 2 2.50 -429.8249 10.0000 4 3 3.50 -152.6004 14.0000 5 0 0.50 -157.7156 2.0000 5 1 1.50 -95.8054 6.0000 5 2 2.50 -27.0806 10.0000 6 0 0.50 -14.4732 2.0000 6 1 1.50 -4.5702 3.0000 5 3 2.50 -2.7212 0.0000 Description l E TYP RCUT TYP RCUT 2 -27.0805982 23 2.500 2 -1.3605826 23 2.500 0 -14.4732271 23 2.500 0 6.8029130 23 2.500 1 -4.5701651 23 2.500 1 13.6058260 23 2.500 3 -1.3605826 7 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE Cl 06Sep2000 VRHFIN =Cl: s2p5 LEXCH = PE EATOM = 409.7259 eV, 30.1140 Ry TITEL = PAW_PBE Cl 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 35.453; ZVAL = 7.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.100; RWIGS = 1.111 wigner-seitz radius (au A) ENMAX = 262.472; ENMIN = 196.854 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 356.192 DEXC = 0.000 RMAX = 1.945 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.020 radius for radial grids RDEPT = 1.678 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2751.1850 2.0000 2 0 0.50 -252.6861 2.0000 2 1 1.50 -191.6157 6.0000 3 0 0.50 -20.6916 2.0000 3 1 0.50 -8.5949 5.0000 3 2 1.50 -8.1635 0.0000 Description l E TYP RCUT TYP RCUT 0 -20.6915656 23 1.900 0 -22.0521482 23 1.900 1 -8.5948577 23 1.900 1 -5.3847331 23 1.900 2 -8.1634956 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE W_sv 04Sep2015 : energy of atom 1 EATOM=-1865.5791 kinetic energy error for atom= 0.0026 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0016 (will be added to EATOM!!) PAW_PBE Bi_d 06Sep2000 : energy of atom 3 EATOM=-1959.2045 kinetic energy error for atom= 0.0040 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0023 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0208 (will be added to EATOM!!) POSCAR: heter_biocl_ws2 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.422 0.099- 20 2.40 24 2.40 18 2.41 22 2.42 35 2.43 33 2.47 3 3.05 7 3.06 2 0.000 0.173 0.098- 29 2.39 17 2.40 19 2.40 31 2.41 18 2.45 20 2.45 8 3.05 4 3.06 3 0.376 0.422 0.099- 28 2.40 24 2.40 22 2.41 26 2.41 39 2.43 37 2.46 1 3.05 5 3.06 4 0.251 0.172 0.098- 21 2.40 17 2.40 23 2.40 19 2.41 22 2.44 24 2.45 6 3.06 2 3.06 5 0.626 0.423 0.098- 30 2.40 26 2.40 32 2.40 28 2.41 41 2.44 43 2.47 7 3.06 3 3.06 6 0.501 0.173 0.098- 25 2.40 21 2.40 23 2.40 27 2.41 26 2.45 28 2.45 8 3.05 4 3.06 7 0.876 0.423 0.098- 32 2.39 30 2.40 18 2.40 20 2.41 45 2.44 47 2.46 1 3.06 5 3.06 8 0.751 0.173 0.099- 27 2.39 31 2.39 25 2.41 29 2.41 32 2.43 30 2.46 6 3.05 2 3.05 9 0.126 0.922 0.098- 36 2.39 40 2.39 38 2.40 34 2.40 19 2.44 17 2.46 15 3.06 11 3.06 10 0.001 0.671 0.098- 35 2.39 47 2.40 45 2.40 33 2.40 36 2.46 34 2.46 12 3.05 16 3.06 11 0.376 0.922 0.098- 44 2.39 40 2.39 38 2.40 42 2.40 23 2.45 21 2.46 13 3.06 9 3.06 12 0.251 0.671 0.098- 35 2.38 39 2.38 33 2.40 37 2.41 38 2.46 40 2.47 10 3.05 14 3.05 13 0.626 0.921 0.098- 42 2.40 48 2.40 44 2.40 46 2.40 25 2.45 27 2.46 15 3.05 11 3.06 14 0.500 0.671 0.098- 39 2.38 43 2.40 37 2.40 41 2.40 44 2.46 42 2.46 12 3.05 16 3.06 15 0.876 0.922 0.098- 48 2.40 34 2.40 46 2.40 36 2.40 29 2.45 31 2.46 13 3.05 9 3.06 16 0.751 0.671 0.098- 41 2.39 45 2.40 43 2.40 47 2.40 48 2.45 46 2.46 10 3.06 14 3.06 17 0.125 0.087 0.049- 4 2.40 2 2.40 9 2.46 18 0.001 0.337 0.050- 7 2.40 1 2.41 2 2.45 19 0.126 0.087 0.146- 2 2.40 4 2.41 9 2.44 20 0.000 0.337 0.147- 1 2.40 7 2.41 2 2.45 21 0.377 0.087 0.049- 4 2.40 6 2.40 11 2.46 22 0.251 0.337 0.050- 3 2.41 1 2.42 4 2.44 23 0.376 0.088 0.146- 6 2.40 4 2.40 11 2.45 24 0.251 0.335 0.147- 3 2.40 1 2.40 4 2.45 25 0.626 0.087 0.050- 6 2.40 8 2.41 13 2.45 26 0.501 0.337 0.050- 5 2.40 3 2.41 6 2.45 27 0.626 0.086 0.147- 8 2.39 6 2.41 13 2.46 28 0.502 0.337 0.147- 3 2.40 5 2.41 6 2.45 29 0.876 0.087 0.050- 2 2.39 8 2.41 15 2.45 30 0.751 0.338 0.049- 5 2.40 7 2.40 8 2.46 31 0.876 0.086 0.147- 8 2.39 2 2.41 15 2.46 32 0.751 0.338 0.146- 7 2.39 5 2.40 8 2.43 33 0.126 0.587 0.049- 12 2.40 10 2.40 1 2.47 34 0.001 0.837 0.050- 15 2.40 9 2.40 10 2.46 35 0.127 0.587 0.146- 12 2.38 10 2.39 1 2.43 36 0.001 0.838 0.147- 9 2.39 15 2.40 10 2.46 37 0.376 0.587 0.049- 14 2.40 12 2.41 3 2.46 38 0.251 0.838 0.050- 11 2.40 9 2.40 12 2.46 39 0.375 0.587 0.146- 14 2.38 12 2.38 3 2.43 40 0.251 0.838 0.147- 9 2.39 11 2.39 12 2.47 41 0.626 0.588 0.050- 16 2.39 14 2.40 5 2.44 42 0.500 0.837 0.050- 13 2.40 11 2.40 14 2.46 43 0.625 0.587 0.147- 14 2.40 16 2.40 5 2.47 44 0.501 0.838 0.147- 11 2.39 13 2.40 14 2.46 45 0.876 0.588 0.050- 16 2.40 10 2.40 7 2.44 46 0.751 0.836 0.049- 15 2.40 13 2.40 16 2.46 47 0.877 0.587 0.147- 10 2.40 16 2.40 7 2.46 48 0.751 0.837 0.146- 15 2.40 13 2.40 16 2.45 49 0.251 0.111 0.287- 85 2.29 97 2.32 86 2.38 88 2.38 50 0.085 0.278 0.365- 92 2.29 86 2.30 85 2.38 89 2.39 51 0.585 0.112 0.286- 87 2.28 99 2.32 90 2.39 88 2.39 52 0.418 0.278 0.365- 94 2.29 88 2.31 85 2.38 87 2.39 53 0.918 0.112 0.286- 89 2.28 101 2.32 90 2.39 86 2.39 54 0.752 0.278 0.365- 96 2.29 90 2.31 87 2.38 89 2.38 55 0.252 0.445 0.286- 91 2.28 85 2.33 94 2.39 92 2.39 56 0.084 0.610 0.365- 98 2.29 92 2.30 95 2.37 91 2.39 57 0.585 0.445 0.286- 93 2.29 87 2.33 96 2.39 94 2.40 58 0.419 0.610 0.364- 100 2.29 94 2.30 93 2.38 91 2.39 59 0.918 0.445 0.286- 95 2.29 89 2.33 96 2.40 92 2.40 60 0.751 0.610 0.365- 102 2.29 96 2.30 93 2.38 95 2.38 61 0.251 0.778 0.286- 97 2.29 91 2.33 98 2.39 100 2.40 62 0.085 0.943 0.365- 86 2.30 98 2.30 97 2.38 101 2.39 63 0.585 0.778 0.286- 99 2.28 93 2.33 100 2.39 102 2.39 64 0.418 0.943 0.365- 88 2.30 100 2.30 97 2.38 99 2.39 65 0.918 0.778 0.286- 101 2.28 95 2.33 98 2.39 102 2.39 66 0.752 0.943 0.365- 90 2.30 102 2.30 99 2.39 101 2.39 67 0.083 0.271 0.244- 68 0.251 0.109 0.408- 69 0.420 0.271 0.244- 70 0.585 0.110 0.408- 71 0.752 0.272 0.243- 72 0.918 0.110 0.408- 73 0.086 0.601 0.244- 74 0.252 0.444 0.408- 75 0.417 0.601 0.244- 76 0.586 0.443 0.408- 77 0.752 0.601 0.244- 78 0.918 0.443 0.408- 79 0.085 0.936 0.244- 80 0.251 0.777 0.408- 81 0.418 0.936 0.244- 82 0.585 0.778 0.408- 83 0.752 0.932 0.244- 84 0.918 0.778 0.408- 85 0.252 0.277 0.327- 49 2.29 55 2.33 52 2.38 50 2.38 86 0.085 0.110 0.325- 62 2.30 50 2.30 49 2.38 53 2.39 87 0.585 0.276 0.327- 51 2.28 57 2.33 54 2.38 52 2.39 88 0.418 0.110 0.325- 64 2.30 52 2.31 49 2.38 51 2.39 89 0.918 0.276 0.327- 53 2.28 59 2.33 54 2.38 50 2.39 90 0.752 0.110 0.325- 66 2.30 54 2.31 51 2.39 53 2.39 91 0.252 0.609 0.326- 55 2.28 61 2.33 58 2.39 56 2.39 92 0.085 0.443 0.325- 50 2.29 56 2.30 55 2.39 59 2.40 93 0.585 0.609 0.327- 57 2.29 63 2.33 58 2.38 60 2.38 94 0.418 0.443 0.324- 52 2.29 58 2.30 55 2.39 57 2.40 95 0.918 0.609 0.327- 59 2.29 65 2.33 56 2.37 60 2.38 96 0.752 0.443 0.325- 54 2.29 60 2.30 57 2.39 59 2.40 97 0.252 0.942 0.327- 61 2.29 49 2.32 64 2.38 62 2.38 98 0.085 0.776 0.325- 56 2.29 62 2.30 65 2.39 61 2.39 99 0.585 0.943 0.327- 63 2.28 51 2.32 64 2.39 66 2.39 100 0.418 0.776 0.325- 58 2.29 64 2.30 63 2.39 61 2.40 101 0.918 0.943 0.327- 65 2.28 53 2.32 62 2.39 66 2.39 102 0.752 0.776 0.325- 60 2.29 66 2.30 65 2.39 63 2.39 LATTYP: Found a simple orthorhombic cell. ALAT = 11.3729000000 B/A-ratio = 1.0750204433 C/A-ratio = 2.8565097732 Lattice vectors: A1 = ( 0.0000000000, -11.3729000000, 0.0000000000) A2 = ( 12.2261000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 32.4868000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 4517.1665 direct lattice vectors reciprocal lattice vectors 12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000 0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000 0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733 length of vectors 12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 0.030781733 position of ions in fractional coordinates (direct lattice) 0.125804890 0.422306750 0.098795110 0.000438240 0.172739550 0.097940210 0.375585190 0.422178320 0.098746270 0.250941060 0.172490310 0.097583900 0.625849300 0.422803240 0.097745120 0.501384120 0.172717720 0.097995510 0.875859970 0.422916440 0.097961460 0.750836690 0.173048260 0.098723220 0.125770880 0.922057270 0.098382140 0.001308010 0.671234180 0.098384620 0.376024570 0.922071660 0.098332560 0.250772930 0.671378030 0.098047300 0.625963990 0.921455000 0.097843850 0.500273340 0.671111620 0.098442780 0.875680970 0.921509010 0.097827630 0.750808030 0.670778000 0.098490550 0.125209600 0.087233630 0.049437120 0.001263380 0.337307740 0.049505260 0.126050880 0.087447330 0.146456510 0.000185970 0.336845800 0.146864380 0.376572230 0.087082140 0.049487380 0.250973160 0.336985340 0.049562320 0.375789650 0.087570740 0.146455240 0.250989320 0.335460580 0.147132650 0.626229870 0.087117620 0.049693150 0.500573460 0.337192390 0.049511530 0.626023080 0.086385490 0.146672280 0.501680770 0.336832930 0.146869610 0.875651050 0.087196950 0.049702880 0.750907200 0.337650890 0.049384690 0.875770320 0.086397000 0.146685740 0.750978380 0.338085460 0.146359170 0.125639040 0.586737760 0.049342760 0.001271590 0.836777630 0.049582590 0.126820680 0.587299890 0.146303270 0.000642510 0.837728930 0.146630170 0.376365630 0.586637140 0.049331280 0.250900500 0.837960320 0.049574210 0.374959720 0.587166830 0.146333430 0.250925310 0.838184030 0.146844840 0.626068720 0.587705470 0.049765220 0.500497780 0.836717430 0.049595080 0.625003260 0.587411180 0.147201570 0.501170040 0.837519790 0.146617710 0.875895610 0.587706750 0.049729310 0.750922650 0.835875770 0.049413310 0.876768530 0.587402620 0.147219220 0.750940200 0.836944390 0.146363940 0.251484310 0.111244660 0.286965820 0.084982940 0.277858610 0.364744470 0.584733320 0.111562230 0.286306800 0.418273630 0.277964790 0.364738530 0.918348480 0.111519620 0.286321220 0.751557680 0.277631220 0.364592900 0.251578210 0.445418540 0.285911260 0.084456700 0.609886290 0.364513770 0.585062510 0.444769460 0.285745190 0.418587120 0.610013260 0.364475920 0.918229000 0.444672920 0.285785890 0.751480700 0.609783940 0.364676460 0.251331180 0.777822460 0.285691920 0.084992430 0.942714900 0.364790190 0.584801130 0.778363900 0.286326680 0.418057360 0.942737560 0.364750550 0.918190980 0.778236450 0.286349210 0.751511560 0.943457920 0.364696560 0.082851020 0.270539290 0.243708410 0.251356190 0.109398350 0.407763140 0.420201430 0.270549450 0.243677770 0.584760170 0.109642060 0.407935070 0.751511140 0.272466790 0.243169820 0.918051300 0.109636630 0.407937250 0.085687920 0.601283190 0.243871520 0.251691300 0.444114500 0.407752370 0.417208470 0.601311730 0.243804070 0.585519660 0.442733230 0.407743160 0.751557530 0.601129330 0.243927670 0.917888900 0.442584030 0.407714670 0.084886010 0.935780350 0.243612320 0.251387370 0.777146930 0.408010610 0.417936320 0.935704780 0.243558940 0.585436570 0.777740090 0.407876230 0.751530510 0.931996920 0.243942130 0.917831600 0.777717230 0.407891670 0.251657840 0.277231860 0.326747870 0.084841140 0.109941930 0.325018840 0.584819400 0.276225910 0.326512480 0.418139850 0.109910290 0.325012670 0.918318750 0.276167710 0.326520930 0.751517290 0.110017540 0.324516880 0.251584760 0.609242280 0.326461760 0.085024520 0.443241340 0.324521570 0.584918360 0.609079270 0.326695660 0.418129080 0.443266890 0.324490710 0.918217890 0.608982550 0.326731180 0.751580340 0.443166970 0.324564090 0.251565890 0.941564870 0.326586550 0.085035570 0.776216530 0.324571310 0.584737020 0.942591250 0.326553990 0.417967700 0.776319820 0.324519970 0.918360130 0.942578600 0.326528950 0.751616040 0.776192180 0.324875570 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.027264077 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.029309440 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.030781733 0.000000000 0.000000000 1.000000000 Length of vectors 0.027264077 0.029309440 0.030781733 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 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 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.027264 0.000000 0.000000 2.000000 0.000000 0.029309 0.000000 2.000000 0.027264 0.029309 0.000000 2.000000 -0.027264 0.029309 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 560 number of dos NEDOS = 301 number of ions NIONS = 102 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 860160 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 87144 dimension x,y,z NGX = 70 NGY = 64 NGZ = 192 dimension x,y,z NGXF= 140 NGYF= 128 NGZF= 384 support grid NGXF= 280 NGYF= 256 NGZF= 768 ions per type = 16 32 18 18 18 NGX,Y,Z is equivalent to a cutoff of 9.52, 9.36, 9.83 a.u. NGXF,Y,Z is equivalent to a cutoff of 19.04, 18.71, 19.65 a.u. SYSTEM = heter_biocl_ws2 POSCAR = heter_biocl_ws2 Startparameter for this run: NWRITE = 2 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 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 = 520.0 eV 38.22 Ry 6.18 a.u. 22.73 21.15 60.40*2*pi/ulx,y,z ENINI = 520.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 1; NELMIN= 1; NELMDL= -5 # of ELM steps EDIFF = 0.1E-05 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 0.00000 0.00000 ROPT = 0.00000 Ionic relaxation EDIFFG = 0.1E-04 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 = 0 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 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= -0.342E-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 = 183.85 32.07208.98 35.45 16.00 Ionic Valenz ZVAL = 14.00 6.00 15.00 7.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 1.46 0.99 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 920.0000 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 = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 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 = 0 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 = 0.45E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 44.29 298.86 Fermi-wavevector in a.u.,A,eV,Ry = 0.963198 1.820180 12.622801 0.927750 Thomas-Fermi vector in A = 2.092722 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T 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= F 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 RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation no mixing using additional bands 100 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 = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4517.17 direct lattice vectors reciprocal lattice vectors 12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000 0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000 0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733 length of vectors 12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 0.030781733 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.02726408 0.00000000 0.00000000 0.222 0.00000000 0.02930944 0.00000000 0.222 0.02726408 0.02930944 0.00000000 0.222 -0.02726408 0.02930944 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.12580489 0.42230675 0.09879511 0.00043824 0.17273955 0.09794021 0.37558519 0.42217832 0.09874627 0.25094106 0.17249031 0.09758390 0.62584930 0.42280324 0.09774512 0.50138412 0.17271772 0.09799551 0.87585997 0.42291644 0.09796146 0.75083669 0.17304826 0.09872322 0.12577088 0.92205727 0.09838214 0.00130801 0.67123418 0.09838462 0.37602457 0.92207166 0.09833256 0.25077293 0.67137803 0.09804730 0.62596399 0.92145500 0.09784385 0.50027334 0.67111162 0.09844278 0.87568097 0.92150901 0.09782763 0.75080803 0.67077800 0.09849055 0.12520960 0.08723363 0.04943712 0.00126338 0.33730774 0.04950526 0.12605088 0.08744733 0.14645651 0.00018597 0.33684580 0.14686438 0.37657223 0.08708214 0.04948738 0.25097316 0.33698534 0.04956232 0.37578965 0.08757074 0.14645524 0.25098932 0.33546058 0.14713265 0.62622987 0.08711762 0.04969315 0.50057346 0.33719239 0.04951153 0.62602308 0.08638549 0.14667228 0.50168077 0.33683293 0.14686961 0.87565105 0.08719695 0.04970288 0.75090720 0.33765089 0.04938469 0.87577032 0.08639700 0.14668574 0.75097838 0.33808546 0.14635917 0.12563904 0.58673776 0.04934276 0.00127159 0.83677763 0.04958259 0.12682068 0.58729989 0.14630327 0.00064251 0.83772893 0.14663017 0.37636563 0.58663714 0.04933128 0.25090050 0.83796032 0.04957421 0.37495972 0.58716683 0.14633343 0.25092531 0.83818403 0.14684484 0.62606872 0.58770547 0.04976522 0.50049778 0.83671743 0.04959508 0.62500326 0.58741118 0.14720157 0.50117004 0.83751979 0.14661771 0.87589561 0.58770675 0.04972931 0.75092265 0.83587577 0.04941331 0.87676853 0.58740262 0.14721922 0.75094020 0.83694439 0.14636394 0.25148431 0.11124466 0.28696582 0.08498294 0.27785861 0.36474447 0.58473332 0.11156223 0.28630680 0.41827363 0.27796479 0.36473853 0.91834848 0.11151962 0.28632122 0.75155768 0.27763122 0.36459290 0.25157821 0.44541854 0.28591126 0.08445670 0.60988629 0.36451377 0.58506251 0.44476946 0.28574519 0.41858712 0.61001326 0.36447592 0.91822900 0.44467292 0.28578589 0.75148070 0.60978394 0.36467646 0.25133118 0.77782246 0.28569192 0.08499243 0.94271490 0.36479019 0.58480113 0.77836390 0.28632668 0.41805736 0.94273756 0.36475055 0.91819098 0.77823645 0.28634921 0.75151156 0.94345792 0.36469656 0.08285102 0.27053929 0.24370841 0.25135619 0.10939835 0.40776314 0.42020143 0.27054945 0.24367777 0.58476017 0.10964206 0.40793507 0.75151114 0.27246679 0.24316982 0.91805130 0.10963663 0.40793725 0.08568792 0.60128319 0.24387152 0.25169130 0.44411450 0.40775237 0.41720847 0.60131173 0.24380407 0.58551966 0.44273323 0.40774316 0.75155753 0.60112933 0.24392767 0.91788890 0.44258403 0.40771467 0.08488601 0.93578035 0.24361232 0.25138737 0.77714693 0.40801061 0.41793632 0.93570478 0.24355894 0.58543657 0.77774009 0.40787623 0.75153051 0.93199692 0.24394213 0.91783160 0.77771723 0.40789167 0.25165784 0.27723186 0.32674787 0.08484114 0.10994193 0.32501884 0.58481940 0.27622591 0.32651248 0.41813985 0.10991029 0.32501267 0.91831875 0.27616771 0.32652093 0.75151729 0.11001754 0.32451688 0.25158476 0.60924228 0.32646176 0.08502452 0.44324134 0.32452157 0.58491836 0.60907927 0.32669566 0.41812908 0.44326689 0.32449071 0.91821789 0.60898255 0.32673118 0.75158034 0.44316697 0.32456409 0.25156589 0.94156487 0.32658655 0.08503557 0.77621653 0.32457131 0.58473702 0.94259125 0.32655399 0.41796770 0.77631982 0.32451997 0.91836013 0.94257860 0.32652895 0.75161604 0.77619218 0.32487557 position of ions in cartesian coordinates (Angst): 1.53810317 4.80285244 3.20953698 0.00535797 1.96454963 3.18176401 4.59194209 4.80139182 3.20795032 3.06803049 1.96171505 3.17018864 7.65169613 4.80849897 3.17542616 6.12997239 1.96430136 3.18356053 10.70835158 4.80978638 3.18245436 9.17980446 1.96806056 3.20720150 1.53768736 10.48646513 3.19612091 0.01599186 7.63387921 3.19620147 4.59731400 10.48662878 3.19451021 3.06597492 7.63551520 3.18524303 7.65309834 10.47961557 3.17863359 6.11639188 7.63248534 3.19809091 10.70616311 10.48022982 3.17810665 9.17945406 7.62869112 3.19964280 1.53082509 0.99209935 1.60605383 0.01544621 3.83616720 1.60826748 1.54111066 0.99452974 4.75790335 0.00227369 3.83091360 4.77115374 4.60400974 0.99037647 1.60768662 3.06842295 3.83250057 1.61012118 4.59444184 0.99593327 4.75786209 3.06862053 3.81515963 4.77986897 7.65634901 0.99077998 1.61437143 6.12006118 3.83485533 1.60847117 7.65382078 0.98245354 4.76491303 6.13359926 3.83076723 4.77132365 10.70579730 0.99168219 1.61468752 9.18066652 3.84006981 1.60435055 10.70725551 0.98258444 4.76535030 9.18153677 3.84501213 4.75474108 1.53607547 6.67290987 1.60298838 0.01554659 9.51658831 1.61077968 1.55052232 6.67930292 4.75292507 0.00785539 9.52740735 4.76354501 4.60148383 6.67176553 1.60261543 3.06753460 9.53003892 1.61050745 4.58429503 6.67778964 4.75390487 3.06783793 9.53258315 4.77051895 7.65437878 6.68391554 1.61671275 6.11913591 9.51590366 1.61118544 7.64135236 6.68056861 4.78210796 6.12735503 9.52502882 4.76314022 10.70878732 6.68393010 1.61554615 9.18085541 9.50633154 1.60528032 10.71945972 6.68047126 4.78268136 9.18106998 9.51848485 4.75489605 3.07467232 1.26517439 9.32260120 1.03900992 3.16005819 11.84938065 7.14900804 1.26878609 9.30119175 5.11385523 3.16126576 11.84918768 11.22782035 1.26830149 9.30166021 9.18861935 3.15747210 11.84445662 3.07582035 5.06570051 9.28834192 1.03257606 6.93617579 11.84188594 7.15303275 5.05831859 9.28294684 5.11768799 6.93761980 11.84065632 11.22635958 5.05722065 9.28426905 9.18767819 6.93501177 11.84717122 3.07280014 8.84609706 9.28121627 1.03912595 10.72140229 11.85086594 7.14983710 8.85225480 9.30183759 5.11121109 10.72166000 11.84957817 11.22589474 8.85080532 9.30256952 9.18805548 10.72985258 11.84782421 1.01294486 3.07681629 7.91730637 3.07310591 1.24417649 13.24691958 5.13742470 3.07693184 7.91631098 7.14933631 1.24694818 13.25250503 9.18805035 3.09873756 7.89980931 11.22418700 1.24688643 13.25257585 1.04762908 6.83833359 7.92260530 3.07720300 5.05086980 13.24656969 5.10083248 6.83865817 7.92041406 7.15862192 5.03516075 13.24627049 9.18861752 6.83658376 7.92442943 11.22220148 5.03346391 13.24534494 1.03782485 10.64253634 7.91418472 3.07348712 8.83841432 13.25495908 5.10973124 10.64167689 7.91245057 7.15760605 8.84516027 13.25059351 9.18828717 10.59950777 7.92489919 11.22150092 8.84490029 13.25109510 3.07679392 3.15293022 10.61499270 1.03727626 1.25035858 10.55882205 7.15006047 3.14148965 10.60734564 5.11221962 1.24999874 10.55862161 11.22745687 3.14082775 10.60762015 9.18812554 1.25121848 10.54251498 3.07590043 6.92885153 10.60569790 1.03951828 5.04093944 10.54266734 7.15127036 6.92699763 10.61329657 5.11208794 5.04123001 10.54166480 11.22622374 6.92589764 10.61445050 9.18889639 5.04009363 10.54404868 3.07566973 10.70832311 10.60975193 1.03965338 8.82783297 10.54428323 7.14905328 10.71999603 10.60869416 5.11011490 8.82900768 10.54261536 11.22796279 10.71985216 10.60788069 9.18933287 8.82755604 10.55416767 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 121563 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 121640 k-point 3 : 0.0000 0.3333 0.0000 plane waves: 121712 k-point 4 : 0.3333 0.3333 0.0000 plane waves: 121580 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 121580 maximum and minimum number of plane-waves per node : 15263 15145 maximum number of plane-waves: 121712 maximum index in each direction: IXMAX= 23 IYMAX= 21 IZMAX= 60 IXMIN= -23 IYMIN= -21 IZMIN= -60 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 96 to avoid them WARNING: aliasing errors must be expected set NGY to 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 250 to avoid them parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 179112. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 79693. kBytes fftplans : 13791. kBytes grid : 12329. kBytes one-center: 202. kBytes wavefun : 43097. kBytes initial charge density was supplied: charge density of overlapping atoms calculated number of electron 920.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2817 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6544 total energy-change (2. order) : 0.1014536E+05 (-0.4473947E+05) number of electron 920.0000000 magnetization augmentation part 920.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.85434888 Ewald energy TEWEN = 444054.92728282 -Hartree energ DENC = -524435.60700495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3059.55970694 PAW double counting = 72624.08938753 -71663.76184349 entropy T*S EENTRO = -0.04083326 eigenvalues EBANDS = -3960.24444042 atomic energy EATOM = 89130.58601533 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 10145.36261939 eV energy without entropy = 10145.40345265 energy(sigma->0) = 10145.38303602 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1823 0.9698 1.0856 0.9406 0.7215 (the norm of the test charge is 1.0000) 1 -71.0260 2 -71.0273 3 -71.0261 4 -71.0286 5 -71.0317 6 -71.0284 7 -71.0322 8 -71.0271 9 -71.0285 10 -71.0333 11 -71.0291 12 -71.0330 13 -71.0286 14 -71.0337 15 -71.0286 16 -71.0310 17 -93.7231 18 -93.7187 19 -93.7272 20 -93.7291 21 -93.7267 22 -93.7143 23 -93.7286 24 -93.7212 25 -93.7247 26 -93.7226 27 -93.7286 28 -93.7219 29 -93.7262 30 -93.7197 31 -93.7251 32 -93.7588 33 -93.7105 34 -93.7213 35 -93.7955 36 -93.7370 37 -93.7083 38 -93.7142 39 -93.7926 40 -93.7252 41 -93.7500 42 -93.7222 43 -93.7188 44 -93.7383 45 -93.7450 46 -93.7209 47 -93.7210 48 -93.7466 49-110.3384 50-110.3382 51-110.3373 52-110.3381 53-110.3374 54-110.3385 55-110.3387 56-110.3392 57-110.3371 58-110.3391 59-110.3373 60-110.3390 61-110.3367 62-110.3380 63-110.3389 64-110.3382 65-110.3390 66-110.3380 67 -97.1505 68 -97.1334 69 -97.1500 70 -97.1312 71 -97.1481 72 -97.1313 73 -97.1611 74 -97.1374 75 -97.1600 76 -97.1390 77 -97.1578 78 -97.1392 79 -97.1507 80 -97.1334 81 -97.1498 82 -97.1355 83 -97.1566 84 -97.1353 85 -80.2623 86 -80.2640 87 -80.2605 88 -80.2624 89 -80.2607 90 -80.2583 91 -80.2573 92 -80.2737 93 -80.2606 94 -80.2718 95 -80.2605 96 -80.2716 97 -80.2687 98 -80.2710 99 -80.2704 100 -80.2694 101 -80.2694 102 -80.2715 E-fermi : 14.3150 XC(G=0): -4.8851 alpha+bet : -5.0783 Fermi energy: 14.3150172660 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -63.1838 2.00000 2 -60.9913 2.00000 3 -58.7270 2.00000 4 -58.5097 2.00000 5 -57.4771 2.00000 6 -57.1177 2.00000 7 -56.4334 2.00000 8 -56.0048 2.00000 9 -55.1188 2.00000 10 -54.5201 2.00000 11 -53.7722 2.00000 12 -53.1341 2.00000 13 -52.8911 2.00000 14 -52.3464 2.00000 15 -52.1524 2.00000 16 -50.9948 2.00000 17 -30.6652 2.00000 18 -30.3783 2.00000 19 -29.8016 2.00000 20 -29.5741 2.00000 21 -29.3094 2.00000 22 -29.0103 2.00000 23 -28.6453 2.00000 24 -28.5017 2.00000 25 -28.3576 2.00000 26 -28.2687 2.00000 27 -28.0812 2.00000 28 -28.0310 2.00000 29 -27.8328 2.00000 30 -27.7195 2.00000 31 -27.6238 2.00000 32 -27.5716 2.00000 33 -27.3952 2.00000 34 -27.2953 2.00000 35 -27.2199 2.00000 36 -27.1363 2.00000 37 -26.9504 2.00000 38 -26.8229 2.00000 39 -26.7061 2.00000 40 -26.6242 2.00000 41 -26.5412 2.00000 42 -26.5103 2.00000 43 -26.3758 2.00000 44 -26.2957 2.00000 45 -26.2413 2.00000 46 -26.1520 2.00000 47 -26.0514 2.00000 48 -25.9185 2.00000 49 -25.8241 2.00000 50 -25.6921 2.00000 51 -25.6050 2.00000 52 -25.4805 2.00000 53 -25.3412 2.00000 54 -25.2687 2.00000 55 -25.2129 2.00000 56 -25.0771 2.00000 57 -24.8878 2.00000 58 -24.8407 2.00000 59 -24.7127 2.00000 60 -24.5186 2.00000 61 -24.4341 2.00000 62 -24.1771 2.00000 63 -24.0495 2.00000 64 -23.8749 2.00000 65 -14.7153 2.00000 66 -14.6302 2.00000 67 -14.4656 2.00000 68 -14.2675 2.00000 69 -14.0966 2.00000 70 -13.9973 2.00000 71 -13.8018 2.00000 72 -13.7002 2.00000 73 -13.5433 2.00000 74 -13.4394 2.00000 75 -13.2854 2.00000 76 -13.2545 2.00000 77 -13.1276 2.00000 78 -12.9527 2.00000 79 -12.9214 2.00000 80 -12.8752 2.00000 81 -12.8678 2.00000 82 -12.7657 2.00000 83 -12.7189 2.00000 84 -12.6544 2.00000 85 -12.6063 2.00000 86 -12.5497 2.00000 87 -12.4790 2.00000 88 -12.4160 2.00000 89 -12.3689 2.00000 90 -12.3059 2.00000 91 -12.2939 2.00000 92 -12.2072 2.00000 93 -12.1855 2.00000 94 -12.1448 2.00000 95 -12.1163 2.00000 96 -12.0959 2.00000 97 -12.0379 2.00000 98 -12.0032 2.00000 99 -11.9391 2.00000 100 -11.8980 2.00000 101 -11.8592 2.00000 102 -11.8052 2.00000 103 -11.7794 2.00000 104 -11.7079 2.00000 105 -11.6718 2.00000 106 -11.6366 2.00000 107 -11.6205 2.00000 108 -11.6038 2.00000 109 -11.5619 2.00000 110 -11.4930 2.00000 111 -11.4697 2.00000 112 -11.4197 2.00000 113 -11.3724 2.00000 114 -11.3282 2.00000 115 -11.3095 2.00000 116 -11.2575 2.00000 117 -11.2026 2.00000 118 -11.1383 2.00000 119 -11.1102 2.00000 120 -11.0714 2.00000 121 -11.0114 2.00000 122 -10.9908 2.00000 123 -10.9497 2.00000 124 -10.9260 2.00000 125 -10.8647 2.00000 126 -10.8290 2.00000 127 -10.7889 2.00000 128 -10.7307 2.00000 129 -10.6933 2.00000 130 -10.6556 2.00000 131 -10.5975 2.00000 132 -10.5728 2.00000 133 -10.5379 2.00000 134 -10.4656 2.00000 135 -10.4280 2.00000 136 -10.3904 2.00000 137 -10.3689 2.00000 138 -10.3168 2.00000 139 -10.2840 2.00000 140 -10.2215 2.00000 141 -10.1341 2.00000 142 -10.0866 2.00000 143 -10.0468 2.00000 144 -10.0233 2.00000 145 -9.9588 2.00000 146 -9.9186 2.00000 147 -9.8537 2.00000 148 -9.8362 2.00000 149 -9.7972 2.00000 150 -9.7684 2.00000 151 -9.6986 2.00000 152 -9.6602 2.00000 153 -9.6205 2.00000 154 -9.5117 2.00000 155 -9.4778 2.00000 156 -9.4305 2.00000 157 -9.3601 2.00000 158 -9.3207 2.00000 159 -9.2850 2.00000 160 -9.1645 2.00000 161 -9.1462 2.00000 162 -9.0526 2.00000 163 -8.9795 2.00000 164 -8.8453 2.00000 165 -8.8150 2.00000 166 -8.6285 2.00000 167 -8.5609 2.00000 168 -8.5331 2.00000 169 -8.4216 2.00000 170 -8.2645 2.00000 171 -8.1673 2.00000 172 -7.7931 2.00000 173 -7.6410 2.00000 174 -7.3034 2.00000 175 -7.1781 2.00000 176 -7.0523 2.00000 177 -6.8928 2.00000 178 -6.7366 2.00000 179 -6.5881 2.00000 180 -6.4203 2.00000 181 -6.3120 2.00000 182 -6.1136 2.00000 183 -6.0595 2.00000 184 -5.9748 2.00000 185 -5.8510 2.00000 186 -5.7324 2.00000 187 -5.6413 2.00000 188 -5.5635 2.00000 189 -5.4512 2.00000 190 -5.3598 2.00000 191 -5.1931 2.00000 192 -5.0834 2.00000 193 -5.0440 2.00000 194 -4.8643 2.00000 195 -4.7876 2.00000 196 -4.7522 2.00000 197 -4.5901 2.00000 198 -4.5504 2.00000 199 -4.4514 2.00000 200 -4.4109 2.00000 201 -4.2749 2.00000 202 -4.1542 2.00000 203 -4.1075 2.00000 204 -3.9863 2.00000 205 -3.8024 2.00000 206 -3.7669 2.00000 207 -3.5780 2.00000 208 -3.5542 2.00000 209 -3.4341 2.00000 210 -3.3605 2.00000 211 -3.1953 2.00000 212 -3.0950 2.00000 213 -2.9818 2.00000 214 -2.9354 2.00000 215 -2.7637 2.00000 216 -2.6848 2.00000 217 -2.6197 2.00000 218 -2.5738 2.00000 219 -2.4390 2.00000 220 -2.3368 2.00000 221 -2.2412 2.00000 222 -2.2055 2.00000 223 -2.0385 2.00000 224 -1.9074 2.00000 225 -1.7671 2.00000 226 -1.6819 2.00000 227 -1.5221 2.00000 228 -1.4691 2.00000 229 -1.3189 2.00000 230 -1.2988 2.00000 231 -1.0949 2.00000 232 -1.0152 2.00000 233 -0.9458 2.00000 234 -0.8385 2.00000 235 -0.7287 2.00000 236 -0.5885 2.00000 237 -0.5043 2.00000 238 -0.3798 2.00000 239 -0.3489 2.00000 240 -0.2303 2.00000 241 -0.1517 2.00000 242 -0.0682 2.00000 243 0.0173 2.00000 244 0.0706 2.00000 245 0.1082 2.00000 246 0.1739 2.00000 247 0.3089 2.00000 248 0.4103 2.00000 249 0.4653 2.00000 250 0.5360 2.00000 251 0.5921 2.00000 252 0.7001 2.00000 253 0.7976 2.00000 254 0.8799 2.00000 255 0.9439 2.00000 256 0.9640 2.00000 257 1.1250 2.00000 258 1.1757 2.00000 259 1.3152 2.00000 260 1.3687 2.00000 261 1.4426 2.00000 262 1.5180 2.00000 263 1.5757 2.00000 264 1.6479 2.00000 265 1.6976 2.00000 266 1.7310 2.00000 267 1.8146 2.00000 268 1.8960 2.00000 269 1.9166 2.00000 270 2.1107 2.00000 271 2.1610 2.00000 272 2.2675 2.00000 273 2.3243 2.00000 274 2.3794 2.00000 275 2.4677 2.00000 276 2.5411 2.00000 277 2.6336 2.00000 278 2.7132 2.00000 279 2.7606 2.00000 280 2.7999 2.00000 281 2.8438 2.00000 282 2.9293 2.00000 283 2.9545 2.00000 284 3.1102 2.00000 285 3.1713 2.00000 286 3.2380 2.00000 287 3.2610 2.00000 288 3.3272 2.00000 289 3.4763 2.00000 290 3.4980 2.00000 291 3.5620 2.00000 292 3.6733 2.00000 293 3.7681 2.00000 294 3.8481 2.00000 295 3.8654 2.00000 296 3.9589 2.00000 297 4.0985 2.00000 298 4.1255 2.00000 299 4.2516 2.00000 300 4.3171 2.00000 301 4.3714 2.00000 302 4.4521 2.00000 303 4.5263 2.00000 304 4.6204 2.00000 305 4.7209 2.00000 306 4.7701 2.00000 307 4.8149 2.00000 308 4.9229 2.00000 309 4.9394 2.00000 310 5.0356 2.00000 311 5.1082 2.00000 312 5.1823 2.00000 313 5.2495 2.00000 314 5.2837 2.00000 315 5.3363 2.00000 316 5.4611 2.00000 317 5.5113 2.00000 318 5.6771 2.00000 319 5.7150 2.00000 320 5.7487 2.00000 321 5.7764 2.00000 322 5.8627 2.00000 323 5.9413 2.00000 324 6.0665 2.00000 325 6.0872 2.00000 326 6.1575 2.00000 327 6.2057 2.00000 328 6.3101 2.00000 329 6.4205 2.00000 330 6.4437 2.00000 331 6.5546 2.00000 332 6.5918 2.00000 333 6.6977 2.00000 334 6.7991 2.00000 335 6.8280 2.00000 336 6.9168 2.00000 337 6.9669 2.00000 338 7.0941 2.00000 339 7.1550 2.00000 340 7.1857 2.00000 341 7.2495 2.00000 342 7.3534 2.00000 343 7.4231 2.00000 344 7.4622 2.00000 345 7.5374 2.00000 346 7.5913 2.00000 347 7.7150 2.00000 348 7.7941 2.00000 349 7.8427 2.00000 350 7.8710 2.00000 351 7.9500 2.00000 352 7.9766 2.00000 353 8.0730 2.00000 354 8.1206 2.00000 355 8.1879 2.00000 356 8.2755 2.00000 357 8.3260 2.00000 358 8.4632 2.00000 359 8.4892 2.00000 360 8.5193 2.00000 361 8.6213 2.00000 362 8.6834 2.00000 363 8.7653 2.00000 364 8.8686 2.00000 365 8.8991 2.00000 366 8.9758 2.00000 367 9.0323 2.00000 368 9.0829 2.00000 369 9.1874 2.00000 370 9.2249 2.00000 371 9.2601 2.00000 372 9.2993 2.00000 373 9.4165 2.00000 374 9.4581 2.00000 375 9.5307 2.00000 376 9.6278 2.00000 377 9.6729 2.00000 378 9.7140 2.00000 379 9.8027 2.00000 380 9.8545 2.00000 381 9.9061 2.00000 382 9.9540 2.00000 383 10.0224 2.00000 384 10.1063 2.00000 385 10.1660 2.00000 386 10.1967 2.00000 387 10.2498 2.00000 388 10.2942 2.00000 389 10.3924 2.00000 390 10.4693 2.00000 391 10.5037 2.00000 392 10.5908 2.00000 393 10.6025 2.00000 394 10.6534 2.00000 395 10.7594 2.00000 396 10.7739 2.00000 397 10.8532 2.00000 398 10.9062 2.00000 399 10.9510 2.00000 400 11.0305 2.00000 401 11.0876 2.00000 402 11.1523 2.00000 403 11.2006 2.00000 404 11.2612 2.00000 405 11.3016 2.00000 406 11.3462 2.00000 407 11.3780 2.00000 408 11.4904 2.00000 409 11.5071 2.00000 410 11.5825 2.00000 411 11.6213 2.00000 412 11.6682 2.00000 413 11.7221 2.00000 414 11.8009 2.00000 415 11.8329 2.00000 416 11.8649 2.00000 417 11.9333 2.00000 418 11.9647 2.00000 419 12.0073 2.00000 420 12.0705 2.00000 421 12.1328 2.00000 422 12.2235 2.00000 423 12.2570 2.00000 424 12.3552 2.00000 425 12.4087 2.00000 426 12.4250 2.00000 427 12.5214 2.00000 428 12.5892 2.00000 429 12.6177 2.00000 430 12.6459 2.00000 431 12.6984 2.00000 432 12.7233 2.00000 433 12.7532 2.00000 434 12.8244 2.00000 435 12.8778 2.00000 436 12.9075 2.00000 437 12.9917 2.00000 438 13.0385 2.00000 439 13.1368 2.00000 440 13.1623 2.00000 441 13.2313 2.00000 442 13.2788 2.00000 443 13.3392 2.00000 444 13.3814 2.00000 445 13.4759 2.00000 446 13.5378 2.00000 447 13.5626 2.00000 448 13.6282 2.00000 449 13.6725 2.00000 450 13.7554 2.00000 451 13.8161 2.00000 452 13.8648 2.00000 453 13.9083 2.00000 454 13.9737 2.00000 455 14.0877 2.00000 456 14.1190 2.00000 457 14.1407 2.00000 458 14.1958 1.99925 459 14.2520 1.92509 460 14.2719 1.77750 461 14.3519 0.29702 462 14.3839 0.05132 463 14.4270 0.00154 464 14.5387 0.00000 465 14.5760 0.00000 466 14.6179 0.00000 467 14.7171 0.00000 468 14.7623 0.00000 469 14.8084 0.00000 470 14.8650 0.00000 471 14.9422 0.00000 472 14.9998 0.00000 473 15.0717 0.00000 474 15.1313 0.00000 475 15.1993 0.00000 476 15.2672 0.00000 477 15.2981 0.00000 478 15.4300 0.00000 479 15.5389 0.00000 480 15.5514 0.00000 481 15.5955 0.00000 482 15.6343 0.00000 483 15.7137 0.00000 484 15.7596 0.00000 485 15.8013 0.00000 486 15.8681 0.00000 487 15.9365 0.00000 488 15.9846 0.00000 489 16.0424 0.00000 490 16.1009 0.00000 491 16.1751 0.00000 492 16.2849 0.00000 493 16.3279 0.00000 494 16.3679 0.00000 495 16.4986 0.00000 496 16.5473 0.00000 497 16.6332 0.00000 498 16.7152 0.00000 499 16.8000 0.00000 500 16.8552 0.00000 501 16.9039 0.00000 502 16.9782 0.00000 503 17.0479 0.00000 504 17.1452 0.00000 505 17.2520 0.00000 506 17.2835 0.00000 507 17.4379 0.00000 508 17.4802 0.00000 509 17.5810 0.00000 510 17.6374 0.00000 511 17.6983 0.00000 512 17.8037 0.00000 513 17.8796 0.00000 514 17.9099 0.00000 515 17.9882 0.00000 516 18.0468 0.00000 517 18.1584 0.00000 518 18.2463 0.00000 519 18.3732 0.00000 520 18.5183 0.00000 521 18.5845 0.00000 522 18.6543 0.00000 523 18.8067 0.00000 524 18.8523 0.00000 525 18.9489 0.00000 526 19.0441 0.00000 527 19.1562 0.00000 528 19.2554 0.00000 529 19.3721 0.00000 530 19.4904 0.00000 531 19.6240 0.00000 532 19.6631 0.00000 533 19.9334 0.00000 534 19.9615 0.00000 535 20.1553 0.00000 536 20.2813 0.00000 537 20.5597 0.00000 538 20.5984 0.00000 539 20.7405 0.00000 540 20.9682 0.00000 541 21.0679 0.00000 542 21.2443 0.00000 543 21.4341 0.00000 544 21.6576 0.00000 545 21.7388 0.00000 546 21.9025 0.00000 547 22.0780 0.00000 548 22.2746 0.00000 549 22.5572 0.00000 550 22.6826 0.00000 551 23.0857 0.00000 552 23.2523 0.00000 553 23.4053 0.00000 554 23.8458 0.00000 555 24.3217 0.00000 556 24.6495 0.00000 557 25.0925 0.00000 558 25.4968 0.00000 559 25.8273 0.00000 560 26.4736 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -64.4203 2.00000 2 -62.4579 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WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -29.39229 E6 (eV) : -16.6709 E8 (eV) : -12.7214 % E8 : 43.28 VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4517.17 direct lattice vectors reciprocal lattice vectors 12.226100000 0.000000000 0.000000000 0.081792231 0.000000000 0.000000000 0.000000000 11.372900000 0.000000000 0.000000000 0.087928321 0.000000000 0.000000000 0.000000000 32.486800000 0.000000000 0.000000000 0.030781733 length of vectors 12.226100000 11.372900000 32.486800000 0.081792231 0.087928321 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24.839283 3.06862 3.81516 4.77987 0.367222 -1.539446 25.040560 7.65635 0.99078 1.61437 0.353040 -1.314616 -26.475130 6.12006 3.83486 1.60847 -0.260580 -1.223512 -27.012224 7.65382 0.98245 4.76491 -0.700211 -1.871808 25.123469 6.13360 3.83077 4.77132 0.343708 -0.854154 24.366464 10.70580 0.99168 1.61469 -1.548657 -1.266530 -25.611133 9.18067 3.84007 1.60435 0.496716 -1.766638 -26.467691 10.70726 0.98258 4.76535 1.174457 -1.785508 24.555596 9.18154 3.84501 4.75474 0.222916 -0.488866 24.241165 1.53608 6.67291 1.60299 0.145608 -1.776542 -27.058886 0.01555 9.51659 1.61078 0.289774 -2.119491 -25.666555 1.55052 6.67930 4.75293 0.382350 -1.675633 24.259401 0.00786 9.52741 4.76355 -0.406313 -1.958511 24.660366 4.60148 6.67177 1.60262 0.206273 -1.420477 -26.553431 3.06753 9.53004 1.61051 0.531534 -1.825207 -26.689914 4.58430 6.67779 4.75390 -0.454839 -1.537111 24.670021 3.06784 9.53258 4.77052 0.389389 -1.583789 24.805595 7.65438 6.68392 1.61671 -0.387652 -1.001427 -27.627508 6.11914 9.51590 1.61119 0.627502 -1.537894 -26.502421 7.64135 6.68057 4.78211 -0.516525 -2.340432 24.678330 6.12736 9.52503 4.76314 0.774779 -2.079704 24.503197 10.70879 6.68393 1.61555 0.447882 -1.185447 -27.462142 9.18086 9.50633 1.60528 0.004091 -1.528691 -26.190872 10.71946 6.68047 4.78268 0.570357 -1.573074 25.140466 9.18107 9.51848 4.75490 0.141003 -1.665763 24.463313 3.07467 1.26517 9.32260 -0.128027 -1.044333 -18.110397 1.03901 3.16006 11.84938 -0.382914 -0.492184 19.565117 7.14901 1.26879 9.30119 0.080205 -1.149290 -18.861058 5.11386 3.16127 11.84919 -0.191884 -0.109023 19.050679 11.22782 1.26830 9.30166 0.273945 -1.316361 -18.344917 9.18862 3.15747 11.84446 0.180565 -0.813011 19.377009 3.07582 5.06570 9.28834 -0.230995 -1.436342 -18.525679 1.03258 6.93618 11.84189 0.299140 0.138833 19.621361 7.15303 5.05832 9.28295 0.254999 -0.461792 -17.971026 5.11769 6.93762 11.84066 0.216679 -0.273727 19.674711 11.22636 5.05722 9.28427 0.087058 -0.815728 -18.298808 9.18768 6.93501 11.84717 -0.036927 0.215066 20.113898 3.07280 8.84610 9.28122 -0.005630 -1.556589 -18.376068 1.03913 10.72140 11.85087 -0.369750 -0.010932 19.117056 7.14984 8.85225 9.30184 -0.119329 -1.526562 -18.240524 5.11121 10.72166 11.84958 0.103702 0.100985 19.436677 11.22589 8.85081 9.30257 -0.274120 -2.078285 -18.796904 9.18806 10.72985 11.84782 0.047316 0.223249 19.230477 1.01294 3.07682 7.91731 0.481004 0.542554 -5.742501 3.07311 1.24418 13.24692 -0.162362 0.173143 8.214203 5.13742 3.07693 7.91631 -0.661723 0.428431 -6.304432 7.14934 1.24695 13.25251 0.399180 -0.030183 9.345611 9.18805 3.09874 7.89981 -0.080729 -0.285278 -5.935080 11.22419 1.24689 13.25258 0.695122 0.270136 9.791147 1.04763 6.83833 7.92261 -0.439726 1.459483 -6.242888 3.07720 5.05087 13.24657 0.042975 0.360656 9.327259 5.10083 6.83866 7.92041 -0.582026 0.863844 -6.233846 7.15862 5.03516 13.24627 0.218111 -0.155466 9.641838 9.18862 6.83658 7.92443 0.598115 1.223630 -5.613537 11.22220 5.03346 13.24534 -0.101993 0.178061 9.840640 1.03782 10.64254 7.91418 0.084538 0.615109 -6.380320 3.07349 8.83841 13.25496 0.135271 0.049838 9.756778 5.10973 10.64168 7.91245 -0.060901 0.385942 -6.575942 7.15761 8.84516 13.25059 0.133173 -0.496932 8.599824 9.18829 10.59951 7.92490 -0.263413 1.840216 -5.689243 11.22150 8.84490 13.25110 -0.259733 -0.397982 9.715435 3.07679 3.15293 10.61499 0.449210 0.860101 2.252354 1.03728 1.25036 10.55882 -0.522114 0.718067 -2.204973 7.15006 3.14149 10.60735 0.245442 0.089720 2.030978 5.11222 1.25000 10.55862 0.479479 -0.695010 -2.222641 11.22746 3.14083 10.60762 -0.568408 1.256459 2.676802 9.18813 1.25122 10.54251 -0.734978 -0.389549 -1.257956 3.07590 6.92885 10.60570 -0.512697 1.078417 3.095891 1.03952 5.04094 10.54267 1.417639 0.006250 -3.538813 7.15127 6.92700 10.61330 -0.887548 0.703387 1.797504 5.11209 5.04123 10.54166 -0.316189 -0.217885 -1.195351 11.22622 6.92590 10.61445 0.042833 -0.460294 1.996599 9.18890 5.04009 10.54405 -0.642477 0.507570 -2.168319 3.07567 10.70832 10.60975 0.655714 0.405049 1.613129 1.03965 8.82783 10.54428 -0.148022 -0.288360 -2.338512 7.14905 10.72000 10.60869 -0.468579 0.456076 1.869851 5.11011 8.82901 10.54262 -0.454348 0.321690 -2.162758 11.22796 10.71985 10.60788 0.789265 0.740417 2.487069 9.18933 8.82756 10.55417 0.330371 -0.188443 -1.391109 ----------------------------------------------------------------------------------- total drift: -4.179528 -0.982982 2.828226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = 10115.9703259209 eV energy without entropy= 10116.0111591786 energy(sigma->0) = 10115.99074255 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 3.3 % volume of typ 2: 3.1 % volume of typ 3: 5.2 % volume of typ 4: 1.6 % volume of typ 5: 0.6 % total charge # of ion s p d tot ------------------------------------------ 1 2.100 6.086 2.109 10.294 2 2.091 6.087 2.139 10.316 3 2.098 6.084 2.125 10.308 4 2.092 6.084 2.129 10.304 5 2.097 6.083 2.118 10.298 6 2.087 6.079 2.113 10.279 7 2.101 6.081 2.128 10.310 8 2.107 6.078 2.137 10.321 9 2.094 6.083 2.087 10.263 10 2.098 6.085 2.139 10.321 11 2.092 6.076 2.125 10.293 12 2.091 6.079 2.158 10.329 13 2.091 6.088 2.128 10.307 14 2.099 6.081 2.134 10.314 15 2.098 6.074 2.160 10.332 16 2.092 6.072 2.136 10.300 17 0.478 0.659 0.142 1.279 18 0.483 0.662 0.144 1.290 19 0.480 0.663 0.145 1.288 20 0.481 0.660 0.147 1.288 21 0.475 0.656 0.147 1.277 22 0.485 0.665 0.145 1.295 23 0.473 0.678 0.145 1.295 24 0.481 0.665 0.145 1.292 25 0.470 0.654 0.147 1.271 26 0.481 0.664 0.147 1.292 27 0.475 0.681 0.144 1.300 28 0.477 0.666 0.141 1.284 29 0.471 0.654 0.145 1.270 30 0.485 0.664 0.149 1.298 31 0.481 0.671 0.144 1.296 32 0.485 0.667 0.147 1.299 33 0.491 0.662 0.145 1.298 34 0.481 0.670 0.144 1.294 35 0.471 0.662 0.144 1.277 36 0.478 0.661 0.144 1.283 37 0.477 0.677 0.145 1.298 38 0.484 0.665 0.147 1.297 39 0.483 0.666 0.144 1.294 40 0.478 0.650 0.145 1.273 41 0.482 0.665 0.145 1.292 42 0.477 0.658 0.147 1.282 43 0.484 0.658 0.143 1.285 44 0.477 0.661 0.143 1.281 45 0.478 0.670 0.148 1.295 46 0.483 0.662 0.145 1.290 47 0.479 0.667 0.144 1.290 48 0.480 0.665 0.145 1.289 49 0.537 0.781 10.086 11.404 50 0.535 0.767 10.091 11.393 51 0.532 0.766 10.088 11.385 52 0.525 0.751 10.085 11.361 53 0.552 0.765 10.081 11.398 54 0.540 0.774 10.085 11.399 55 0.546 0.767 10.085 11.398 56 0.531 0.766 10.087 11.384 57 0.535 0.782 10.083 11.400 58 0.532 0.772 10.083 11.387 59 0.543 0.766 10.081 11.389 60 0.544 0.764 10.089 11.396 61 0.524 0.774 10.080 11.378 62 0.536 0.779 10.083 11.397 63 0.544 0.767 10.090 11.401 64 0.540 0.765 10.089 11.394 65 0.535 0.767 10.089 11.392 66 0.542 0.781 10.082 11.405 67 0.544 0.719 0.109 1.372 68 0.553 0.738 0.110 1.401 69 0.541 0.717 0.110 1.369 70 0.553 0.743 0.110 1.406 71 0.543 0.715 0.112 1.369 72 0.559 0.741 0.112 1.412 73 0.544 0.723 0.110 1.378 74 0.549 0.735 0.109 1.392 75 0.557 0.715 0.111 1.383 76 0.556 0.719 0.110 1.385 77 0.542 0.722 0.112 1.376 78 0.550 0.726 0.109 1.386 79 0.546 0.720 0.109 1.375 80 0.556 0.729 0.109 1.394 81 0.545 0.714 0.108 1.367 82 0.554 0.723 0.112 1.389 83 0.551 0.738 0.110 1.398 84 0.562 0.743 0.111 1.416 85 0.662 1.109 0.013 1.784 86 0.670 1.100 0.014 1.784 87 0.668 1.093 0.013 1.774 88 0.670 1.097 0.013 1.780 89 0.665 1.106 0.013 1.784 90 0.658 1.109 0.013 1.781 91 0.670 1.118 0.013 1.802 92 0.667 1.094 0.013 1.774 93 0.667 1.090 0.014 1.770 94 0.674 1.115 0.013 1.802 95 0.678 1.110 0.013 1.802 96 0.663 1.086 0.013 1.763 97 0.675 1.111 0.013 1.799 98 0.661 1.110 0.013 1.784 99 0.669 1.103 0.013 1.785 100 0.674 1.111 0.014 1.799 101 0.662 1.105 0.013 1.781 102 0.676 1.120 0.013 1.809 -------------------------------------------------- tot 80.48 165.37 222.47 468.31 total amount of memory used by VASP MPI-rank0 179112. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 79693. kBytes fftplans : 13791. kBytes grid : 12329. kBytes one-center: 202. kBytes wavefun : 43097. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 518.655 User time (sec): 494.344 System time (sec): 24.311 Elapsed time (sec): 519.732 Maximum memory used (kb): 301576. Average memory used (kb): N/A Minor page faults: 64061 Major page faults: 8 Voluntary context switches: 3303