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 2024.09.28 22:37:48 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 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 = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 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 = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | 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 !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 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 H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 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 ----------------------------------------------------------------------------- | | | ----> 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 Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title 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 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 22 2.80 23 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.78 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 31 2.77 26 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 47 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78 35 2.78 42 2.78 49 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.76 44 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 19 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78 62 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 42 2.76 46 2.76 29 2.76 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 43 2.78 41 2.79 62 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.75 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.80 51 2.80 43 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 66 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.27 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 45 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.578 0.362 0.331- 71 0.97 66 1.99 73 2.04 66 0.461 0.551 0.304- 69 1.01 65 1.99 62 2.27 49 2.75 60 2.78 67 0.244 0.508 0.331- 70 0.98 68 1.54 68 0.103 0.646 0.330- 70 0.97 67 1.54 69 0.418 0.563 0.336- 66 1.01 70 0.152 0.555 0.316- 68 0.97 67 0.98 71 0.605 0.341 0.363- 65 0.97 72 0.338 0.465 0.392- 73 0.460 0.479 0.385- 65 2.04 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660736980 0.663013130 0.000710020 0.410970660 0.913063330 0.000578080 0.410919230 0.663108000 0.000757370 0.160747680 0.913078250 0.001000740 0.910686850 0.412901560 0.000733600 0.911057320 0.162710710 0.001079030 0.660975310 0.412915740 0.000838920 0.160913650 0.162971680 0.000672570 0.910807510 0.913028820 0.001163540 0.910510960 0.663197230 0.000610640 0.660691250 0.913002250 0.000820230 0.160780270 0.663083430 0.000637980 0.660955710 0.162748900 0.000947240 0.411095440 0.412826720 0.000761370 0.411006970 0.162797720 0.000868130 0.160888680 0.412855250 0.000551350 0.744322940 0.745789260 0.079785420 0.744615560 0.495430980 0.079828490 0.494360000 0.746124670 0.079707720 0.994349100 0.495715550 0.079399170 0.494506400 0.995699650 0.079992000 0.244626420 0.245763680 0.079729700 0.244556240 0.996154300 0.079702450 0.994931400 0.245321190 0.079903720 0.494521600 0.495747780 0.079683470 0.244257490 0.745765310 0.079772470 0.244462600 0.495569980 0.079452320 0.994583410 0.745528210 0.079846140 0.744952350 0.245191190 0.079956000 0.744378500 0.995649950 0.080120700 0.494570600 0.245583400 0.079925460 0.994946570 0.994898250 0.080468160 0.328405450 0.328075480 0.157333010 0.077835290 0.578090650 0.156772850 0.077668730 0.328076210 0.157271870 0.827842550 0.577949470 0.157241770 0.578129880 0.078616450 0.157872170 0.577949930 0.828520340 0.157687640 0.327784390 0.078817660 0.157680550 0.827688310 0.829055060 0.157581750 0.578517920 0.578190070 0.157269430 0.579195380 0.328029410 0.157397130 0.328009760 0.578403560 0.157012100 0.828538450 0.327544790 0.157710310 0.327364310 0.829785700 0.157185200 0.077896640 0.078288980 0.157890530 0.078557430 0.827453410 0.158296750 0.828427420 0.078083000 0.158064440 0.413012310 0.409624060 0.235710210 0.411691760 0.160520520 0.236938950 0.160508220 0.409327170 0.235209970 0.661800290 0.160884240 0.237179210 0.161619050 0.660143660 0.236318250 0.910883430 0.911432880 0.237299170 0.909340450 0.661879530 0.235468480 0.661058400 0.911563350 0.237035170 0.161183090 0.160558020 0.236933480 0.910710290 0.411034820 0.236706560 0.911320440 0.161025890 0.237287480 0.662018390 0.411008830 0.236972790 0.411316600 0.911636650 0.236830450 0.412154960 0.662243110 0.235547300 0.161598010 0.911663410 0.237068090 0.661317300 0.661539850 0.236763380 0.577505740 0.361779820 0.331339390 0.461251710 0.550962460 0.304279220 0.243668810 0.508130740 0.330959640 0.103440250 0.646303430 0.330352670 0.417806880 0.562879470 0.335883100 0.151788250 0.554734890 0.316242950 0.604720680 0.340906340 0.363339430 0.337546860 0.465333870 0.392441370 0.460404490 0.478986130 0.385402970 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 ---------------------------------------------------------------------------------------- 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 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 0.333333 0.333333 0.000000 2.000000 0.000000 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 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura 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 = 2 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. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 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 Ionic relaxation EDIFFG = -.1E-01 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 = 2 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 = 0.1000 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 = 0.63E+47 mass= -0.281E-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 = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 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 = 1; 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 = 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 = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 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 = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE 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 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 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 111 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) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 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 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66073698 0.66301313 0.00071002 0.41097066 0.91306333 0.00057808 0.41091923 0.66310800 0.00075737 0.16074768 0.91307825 0.00100074 0.91068685 0.41290156 0.00073360 0.91105732 0.16271071 0.00107903 0.66097531 0.41291574 0.00083892 0.16091365 0.16297168 0.00067257 0.91080751 0.91302882 0.00116354 0.91051096 0.66319723 0.00061064 0.66069125 0.91300225 0.00082023 0.16078027 0.66308343 0.00063798 0.66095571 0.16274890 0.00094724 0.41109544 0.41282672 0.00076137 0.41100697 0.16279772 0.00086813 0.16088868 0.41285525 0.00055135 0.74432294 0.74578926 0.07978542 0.74461556 0.49543098 0.07982849 0.49436000 0.74612467 0.07970772 0.99434910 0.49571555 0.07939917 0.49450640 0.99569965 0.07999200 0.24462642 0.24576368 0.07972970 0.24455624 0.99615430 0.07970245 0.99493140 0.24532119 0.07990372 0.49452160 0.49574778 0.07968347 0.24425749 0.74576531 0.07977247 0.24446260 0.49556998 0.07945232 0.99458341 0.74552821 0.07984614 0.74495235 0.24519119 0.07995600 0.74437850 0.99564995 0.08012070 0.49457060 0.24558340 0.07992546 0.99494657 0.99489825 0.08046816 0.32840545 0.32807548 0.15733301 0.07783529 0.57809065 0.15677285 0.07766873 0.32807621 0.15727187 0.82784255 0.57794947 0.15724177 0.57812988 0.07861645 0.15787217 0.57794993 0.82852034 0.15768764 0.32778439 0.07881766 0.15768055 0.82768831 0.82905506 0.15758175 0.57851792 0.57819007 0.15726943 0.57919538 0.32802941 0.15739713 0.32800976 0.57840356 0.15701210 0.82853845 0.32754479 0.15771031 0.32736431 0.82978570 0.15718520 0.07789664 0.07828898 0.15789053 0.07855743 0.82745341 0.15829675 0.82842742 0.07808300 0.15806444 0.41301231 0.40962406 0.23571021 0.41169176 0.16052052 0.23693895 0.16050822 0.40932717 0.23520997 0.66180029 0.16088424 0.23717921 0.16161905 0.66014366 0.23631825 0.91088343 0.91143288 0.23729917 0.90934045 0.66187953 0.23546848 0.66105840 0.91156335 0.23703517 0.16118309 0.16055802 0.23693348 0.91071029 0.41103482 0.23670656 0.91132044 0.16102589 0.23728748 0.66201839 0.41100883 0.23697279 0.41131660 0.91163665 0.23683045 0.41215496 0.66224311 0.23554730 0.16159801 0.91166341 0.23706809 0.66131730 0.66153985 0.23676338 0.57750574 0.36177982 0.33133939 0.46125171 0.55096246 0.30427922 0.24366881 0.50813074 0.33095964 0.10344025 0.64630343 0.33035267 0.41780688 0.56287947 0.33588310 0.15178825 0.55473489 0.31624295 0.60472068 0.34090634 0.36333943 0.33754686 0.46533387 0.39244137 0.46040449 0.47898613 0.38540297 position of ions in cartesian coordinates (Angst): 11.00090352 6.36594460 0.02062779 9.61791014 8.76681066 0.01679462 8.23172531 6.36685550 0.02200343 6.84379598 8.76695392 0.02907391 12.38559171 3.96448930 0.02131285 11.00277885 1.56227278 0.03134842 9.61714373 3.96462545 0.02437265 2.68745855 1.56477849 0.01953978 15.15935942 8.76647931 0.03380364 13.77114292 6.36771224 0.01774057 12.38619846 8.76622420 0.02382966 5.45832377 6.36661959 0.01853486 8.23013931 1.56263946 0.02751961 6.84625742 3.96377072 0.02211964 5.45925355 1.56310821 0.02522127 4.07239854 3.96404465 0.01601805 12.38647786 7.16072261 2.31795892 11.00187375 4.75689851 2.31921021 9.61702336 7.16394307 2.31570155 13.77222174 4.75963082 2.30673743 11.00215266 9.56024628 2.32396057 4.07452680 2.35970888 2.31634012 8.23350086 9.56461162 2.31554844 12.39062927 2.35546030 2.32139582 8.23086348 4.75994028 2.31499703 6.84217005 7.16049266 2.31758269 5.45749903 4.75823313 2.30828156 15.15964325 7.15821613 2.31972298 9.61841619 2.35421210 2.32291468 13.77218384 9.55976909 2.32769961 6.84463326 2.35797792 2.32202742 16.54603967 9.55255161 2.33779417 5.45966769 3.15002861 4.57090348 4.06756803 5.55055833 4.55462949 2.67977909 3.15003562 4.56912722 12.38204001 5.54920279 4.56825274 6.84547377 0.75483869 4.58656738 11.00053266 7.95506808 4.58120634 4.07103405 0.75677062 4.58100036 13.77232100 7.96020221 4.57812998 9.61913682 5.55151292 4.56905633 8.23989488 3.14958627 4.57276633 6.84296166 5.55356275 4.56158027 11.00164981 3.14493317 4.58186496 8.22932970 7.96721748 4.56660925 1.29762313 0.75169448 4.58710079 5.45790406 7.94482391 4.59890246 9.61754011 0.74971676 4.59215329 6.84975578 3.93302026 6.84795022 5.45422221 1.54124359 6.88364808 4.04862269 3.93016966 6.83341704 8.22916644 1.54473586 6.89062821 5.45132677 6.33839328 6.86561525 15.15135412 8.75115584 6.89411334 13.75086099 6.35506030 6.84092738 12.38229255 8.75240855 6.88644350 2.67706581 1.54160365 6.88348916 12.37550341 3.94656572 6.87689659 10.99635632 1.54609592 6.89377372 9.61813740 3.94631618 6.88463121 9.61383681 8.75311234 6.88049589 8.24063125 6.35855123 6.84321729 6.84538041 8.75336928 6.88739991 10.99917042 6.35179885 6.87854735 8.40825569 3.47364206 9.62620859 8.16808334 5.29008603 8.84004537 5.51832829 4.87883572 9.61517594 4.72958169 6.20550581 9.59754199 7.75247625 5.40450764 9.75821433 4.75800555 5.32630716 9.18762059 8.59427391 3.27322458 10.55588695 6.32190246 4.46792002 11.40136851 7.75969319 4.59900269 11.19688601 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 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 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 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 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4613 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 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 : 9000 total energy-change (2. order) : 0.4226337E+04 (-0.2538996E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.046998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850164 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404394.47673146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93384797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00079740 eigenvalues EBANDS = 2471.99780406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.33690972 eV energy without entropy = 4226.33770712 energy(sigma->0) = 4226.33717552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4330984E+04 (-0.3932502E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.046998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850164 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404394.47673146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93384797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00068286 eigenvalues EBANDS = -1858.98583445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.64661425 eV energy without entropy = -104.64593139 energy(sigma->0) = -104.64638663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3216266E+03 (-0.3013522E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.046998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850164 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404394.47673146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93384797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00611975 eigenvalues EBANDS = -2180.61926874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.27324594 eV energy without entropy = -426.27936568 energy(sigma->0) = -426.27528585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8505237E+01 (-0.8397152E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.046998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850164 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404394.47673146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93384797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00934512 eigenvalues EBANDS = -2189.12773154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.77848336 eV energy without entropy = -434.78782848 energy(sigma->0) = -434.78159840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.2893325E+00 (-0.2885806E+00) number of electron 674.0000010 magnetization 69.7805729 augmentation part 188.7048818 magnetization 54.6739992 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14340.046998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99159E+01 rms(broyden)= 0.99155E+01 rms(prec ) = 0.99844E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65850164 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404394.47673146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93384797 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00940148 eigenvalues EBANDS = -2189.41712043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06781589 eV energy without entropy = -435.07721737 energy(sigma->0) = -435.07094972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9689 total energy-change (2. order) : 0.5746610E+02 (-0.1153691E+02) number of electron 674.0000010 magnetization 66.5613197 augmentation part 198.5500518 magnetization 47.9928406 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.166528 electrons x Angstroem Tr[quadrupol] -14330.641608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000811 eV added-field ion interaction 1.419304 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68044E+01 rms(broyden)= 0.68042E+01 rms(prec ) = 0.70261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0492 1.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.07081936 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403660.43123042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.56337961 PAW double counting = 52038.64764770 -50329.81409376 entropy T*S EENTRO = 0.00158614 eigenvalues EBANDS = -2786.01218251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.60171267 eV energy without entropy = -377.60329881 energy(sigma->0) = -377.60224138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10118 total energy-change (2. order) :-0.1544545E+03 (-0.1892777E+02) number of electron 674.0000010 magnetization 63.8241980 augmentation part 193.2323244 magnetization 51.6275906 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.487192 electrons x Angstroem Tr[quadrupol] -14350.991346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.180979 eV added-field ion interaction -43.460752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96193E+01 rms(broyden)= 0.96191E+01 rms(prec ) = 0.11276E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 1.3765 0.3258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.01059694 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404431.83812853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.64699555 PAW double counting = 57007.87923301 -55343.77373497 entropy T*S EENTRO = -0.01741978 eigenvalues EBANDS = -2065.33606817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -532.05616474 eV energy without entropy = -532.03874497 energy(sigma->0) = -532.05035815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.6735115E+02 (-0.8793220E+01) number of electron 674.0000011 magnetization 62.3742709 augmentation part 199.0362703 magnetization 49.3010450 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.557844 electrons x Angstroem Tr[quadrupol] -14345.791465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.191406 eV added-field ion interaction 75.222017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72137E+01 rms(broyden)= 0.72132E+01 rms(prec ) = 0.91074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7798 1.6372 0.4734 0.2289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.68293729 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403939.53494204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.55875569 PAW double counting = 59974.99397272 -58344.23289183 entropy T*S EENTRO = -0.00638488 eigenvalues EBANDS = -2579.53882096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.70501280 eV energy without entropy = -464.69862793 energy(sigma->0) = -464.70288451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.2937937E+02 (-0.4323663E+01) number of electron 674.0000010 magnetization 60.2317929 augmentation part 200.8054868 magnetization 49.9104682 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.865999 electrons x Angstroem Tr[quadrupol] -14333.605691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.101866 eV added-field ion interaction -49.308522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62573E+01 rms(broyden)= 0.62569E+01 rms(prec ) = 0.87115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7896 2.0017 0.7229 0.3037 0.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.24193840 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403716.60166666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90720247 PAW double counting = 60941.11007134 -59320.79717445 entropy T*S EENTRO = 0.00546909 eigenvalues EBANDS = -2639.56384131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.32563992 eV energy without entropy = -435.33110900 energy(sigma->0) = -435.32746294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10428 total energy-change (2. order) : 0.3576072E+02 (-0.4488252E+01) number of electron 674.0000011 magnetization 58.0092516 augmentation part 201.1074558 magnetization 40.3841749 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.223845 electrons x Angstroem Tr[quadrupol] -14346.746526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043819 eV added-field ion interaction 39.642782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45885E+01 rms(broyden)= 0.45882E+01 rms(prec ) = 0.55429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7512 2.2359 0.7978 0.3504 0.2631 0.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.25129041 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403952.97621963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.90341555 PAW double counting = 61783.33165469 -60169.59205331 entropy T*S EENTRO = 0.00471886 eigenvalues EBANDS = -2449.86009220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.56492440 eV energy without entropy = -399.56964327 energy(sigma->0) = -399.56649736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9607 total energy-change (2. order) : 0.2137537E+02 (-0.7965095E+00) number of electron 674.0000011 magnetization 56.9899006 augmentation part 200.9133066 magnetization 41.8241202 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.265808 electrons x Angstroem Tr[quadrupol] -14346.317217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002067 eV added-field ion interaction 7.023894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28863E+01 rms(broyden)= 0.28862E+01 rms(prec ) = 0.32947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 1.9389 0.8193 0.8193 0.2830 0.2830 0.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.67415400 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404018.81562866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.80415911 PAW double counting = 62378.91002169 -60768.51420219 entropy T*S EENTRO = 0.01290865 eigenvalues EBANDS = -2327.63332705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.18955325 eV energy without entropy = -378.20246190 energy(sigma->0) = -378.19385613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10145 total energy-change (2. order) : 0.3185659E+01 (-0.5432696E+00) number of electron 674.0000011 magnetization 55.9429880 augmentation part 201.0542110 magnetization 40.3656917 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.232091 electrons x Angstroem Tr[quadrupol] -14343.722706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001576 eV added-field ion interaction 7.517887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22024E+01 rms(broyden)= 0.22024E+01 rms(prec ) = 0.26350E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 1.8746 0.8880 0.8880 0.4091 0.2668 0.2668 0.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.16863797 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403970.22892544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.15731967 PAW double counting = 61751.12251430 -60131.75141660 entropy T*S EENTRO = -0.00664799 eigenvalues EBANDS = -2383.83773725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.00389414 eV energy without entropy = -374.99724614 energy(sigma->0) = -375.00167814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) : 0.5148000E-01 (-0.2521764E+00) number of electron 674.0000011 magnetization 54.6037409 augmentation part 200.8667905 magnetization 38.6088348 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.048265 electrons x Angstroem Tr[quadrupol] -14342.996470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 1.131383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14147E+01 rms(broyden)= 0.14146E+01 rms(prec ) = 0.15070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 1.9716 0.9160 0.9160 0.6329 0.2755 0.2755 0.1119 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.78364161 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403960.88995624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.89808124 PAW double counting = 61711.04408782 -60090.13963230 entropy T*S EENTRO = -0.00067454 eigenvalues EBANDS = -2386.02032294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.95241414 eV energy without entropy = -374.95173960 energy(sigma->0) = -374.95218930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10233 total energy-change (2. order) :-0.2519168E+01 (-0.1170735E+00) number of electron 674.0000010 magnetization 53.0889199 augmentation part 200.8722698 magnetization 36.8755740 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.189000 electrons x Angstroem Tr[quadrupol] -14342.743058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001045 eV added-field ion interaction -2.738643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12149E+01 rms(broyden)= 0.12148E+01 rms(prec ) = 0.13579E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6351 2.0070 0.9504 0.9504 0.6084 0.1120 0.3029 0.3029 0.2410 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.91263912 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403966.22548216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.49633540 PAW double counting = 61881.84431607 -60262.23450648 entropy T*S EENTRO = -0.01418288 eigenvalues EBANDS = -2375.62306193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.47158164 eV energy without entropy = -377.45739877 energy(sigma->0) = -377.46685402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10501 total energy-change (2. order) :-0.4853201E+01 (-0.1161854E+00) number of electron 674.0000010 magnetization 50.6195805 augmentation part 200.7883323 magnetization 34.3295810 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.208907 electrons x Angstroem Tr[quadrupol] -14343.038268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction -3.027099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11580E+01 rms(broyden)= 0.11580E+01 rms(prec ) = 0.13361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6814 2.0360 1.0984 1.0984 0.6036 0.6036 0.5089 0.2746 0.2746 0.1119 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.62395134 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403981.55901259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.48262340 PAW double counting = 61931.93549923 -60312.26005959 entropy T*S EENTRO = 0.00166724 eigenvalues EBANDS = -2361.92181311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.32478286 eV energy without entropy = -382.32645010 energy(sigma->0) = -382.32533861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.5823709E+01 (-0.2618561E+00) number of electron 674.0000010 magnetization 47.6174174 augmentation part 200.4884006 magnetization 32.2277972 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.031776 electrons x Angstroem Tr[quadrupol] -14343.841709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.460447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10470E+01 rms(broyden)= 0.10469E+01 rms(prec ) = 0.11024E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 2.1314 1.3894 1.3894 0.9821 0.5600 0.5600 0.1119 0.2778 0.2778 0.2324 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19185080 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404012.69128181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.02493824 PAW double counting = 61901.57563574 -60280.71006028 entropy T*S EENTRO = 0.00212253 eigenvalues EBANDS = -2336.91405842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.14849199 eV energy without entropy = -388.15061453 energy(sigma->0) = -388.14919950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11141 total energy-change (2. order) :-0.5120150E+01 (-0.1523703E+00) number of electron 674.0000010 magnetization 46.0591529 augmentation part 200.2836387 magnetization 31.2742448 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.101957 electrons x Angstroem Tr[quadrupol] -14344.476093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction 2.085785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88514E+00 rms(broyden)= 0.88512E+00 rms(prec ) = 0.94810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 2.1704 1.4303 1.4303 1.0182 0.5189 0.5189 0.5160 0.2756 0.2756 0.1119 0.2357 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73780759 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404037.66074404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.80757665 PAW double counting = 61869.26486950 -60247.40100912 entropy T*S EENTRO = -0.00337516 eigenvalues EBANDS = -2317.38612834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.26864171 eV energy without entropy = -393.26526654 energy(sigma->0) = -393.26751665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) :-0.1251350E+01 (-0.3819988E-01) number of electron 674.0000010 magnetization 43.4329456 augmentation part 200.2327680 magnetization 28.9566894 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.066003 electrons x Angstroem Tr[quadrupol] -14344.327321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction 0.956394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76831E+00 rms(broyden)= 0.76830E+00 rms(prec ) = 0.80192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7281 2.0315 1.8453 1.1012 1.1012 0.7075 0.7075 0.5887 0.1119 0.2758 0.2758 0.2927 0.2256 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60859396 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404038.80833092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.22344218 PAW double counting = 61827.63662166 -60205.15298831 entropy T*S EENTRO = -0.00198156 eigenvalues EBANDS = -2316.39771019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.51999196 eV energy without entropy = -394.51801041 energy(sigma->0) = -394.51933144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2948202E+01 (-0.7509333E-01) number of electron 674.0000010 magnetization 41.5928792 augmentation part 200.2062319 magnetization 27.8966480 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.018780 electrons x Angstroem Tr[quadrupol] -14344.103432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.216097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66842E+00 rms(broyden)= 0.66841E+00 rms(prec ) = 0.71604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7294 2.1687 2.1687 0.9711 0.9711 0.8220 0.8220 0.5275 0.4154 0.1119 0.2778 0.2778 0.2528 0.2021 0.2225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86841337 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404035.66277750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.44322697 PAW double counting = 61721.82799007 -60097.96443252 entropy T*S EENTRO = -0.00371505 eigenvalues EBANDS = -2321.34926033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.46819379 eV energy without entropy = -397.46447874 energy(sigma->0) = -397.46695544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11025 total energy-change (2. order) :-0.2066287E+01 (-0.3864343E-01) number of electron 674.0000010 magnetization 41.0911187 augmentation part 200.1891256 magnetization 28.0965165 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.001093 electrons x Angstroem Tr[quadrupol] -14344.169654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.038672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60932E+00 rms(broyden)= 0.60931E+00 rms(prec ) = 0.64858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 2.1722 2.1722 0.9770 0.9770 0.8446 0.8446 0.4533 0.4533 0.1119 0.2805 0.2805 0.2505 0.2384 0.2065 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69099916 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404035.06857914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.97106695 PAW double counting = 61662.68366651 -60038.05718285 entropy T*S EENTRO = -0.01395692 eigenvalues EBANDS = -2323.11285548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.53448057 eV energy without entropy = -399.52052365 energy(sigma->0) = -399.52982826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10390 total energy-change (2. order) :-0.4628004E+00 (-0.5299628E-02) number of electron 674.0000010 magnetization 38.7002282 augmentation part 200.1828305 magnetization 25.9393272 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.003577 electrons x Angstroem Tr[quadrupol] -14344.249262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.169207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59168E+00 rms(broyden)= 0.59168E+00 rms(prec ) = 0.62406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7505 2.2514 2.2514 1.1008 1.1008 0.9858 0.9858 0.5520 0.5520 0.5777 0.1119 0.2766 0.2766 0.3241 0.2438 0.2016 0.2151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48311941 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404035.37554034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.59178203 PAW double counting = 61659.48917713 -60034.83081321 entropy T*S EENTRO = -0.01737189 eigenvalues EBANDS = -2322.70999532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.99728097 eV energy without entropy = -399.97990908 energy(sigma->0) = -399.99149034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12195 total energy-change (2. order) :-0.1818174E+01 (-0.4066368E-01) number of electron 674.0000010 magnetization 34.0339812 augmentation part 200.1690804 magnetization 22.3464917 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.006802 electrons x Angstroem Tr[quadrupol] -14344.593473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.362408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56108E+00 rms(broyden)= 0.56108E+00 rms(prec ) = 0.57999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8118 3.1936 2.0627 1.4140 1.4140 0.9444 0.9444 0.6649 0.5975 0.5975 0.1119 0.3770 0.2770 0.2770 0.2719 0.2389 0.2010 0.2127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01473408 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404038.80439559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.15228108 PAW double counting = 61664.77548354 -60040.30557404 entropy T*S EENTRO = -0.02269451 eigenvalues EBANDS = -2319.99765100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.81545524 eV energy without entropy = -401.79276073 energy(sigma->0) = -401.80789040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13946 total energy-change (2. order) :-0.3254055E+01 (-0.1243732E+00) number of electron 674.0000010 magnetization 28.3968476 augmentation part 200.1239769 magnetization 18.4526844 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.012441 electrons x Angstroem Tr[quadrupol] -14344.975417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.625687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50430E+00 rms(broyden)= 0.50428E+00 rms(prec ) = 0.52650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8886 4.6525 2.0892 1.5064 1.5064 0.9059 0.9059 0.7327 0.6476 0.6476 0.4958 0.1119 0.2766 0.2766 0.3299 0.2623 0.2356 0.2016 0.2103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27800967 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404039.92783619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.57602499 PAW double counting = 61640.07220529 -60015.70919592 entropy T*S EENTRO = -0.01245126 eigenvalues EBANDS = -2319.71862794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.06951015 eV energy without entropy = -405.05705889 energy(sigma->0) = -405.06535973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14416 total energy-change (2. order) :-0.3821000E+01 (-0.1524549E+00) number of electron 674.0000010 magnetization 23.8746617 augmentation part 200.0304303 magnetization 16.0618601 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.005761 electrons x Angstroem Tr[quadrupol] -14345.099105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.238178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59001E+00 rms(broyden)= 0.58999E+00 rms(prec ) = 0.63988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 6.4559 2.0774 1.5818 1.5818 0.9399 0.9399 0.6645 0.6645 0.6863 0.4632 0.4632 0.1119 0.2770 0.2770 0.3022 0.2455 0.2179 0.2011 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41414766 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404030.20070728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48844643 PAW double counting = 61565.88805633 -59941.38318956 entropy T*S EENTRO = -0.02266188 eigenvalues EBANDS = -2329.44696282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89050992 eV energy without entropy = -408.86784803 energy(sigma->0) = -408.88295595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13620 total energy-change (2. order) :-0.2038260E+01 (-0.7651092E-01) number of electron 674.0000010 magnetization 21.6125133 augmentation part 200.0127995 magnetization 15.7701533 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.024672 electrons x Angstroem Tr[quadrupol] -14345.121294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.872800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57652E+00 rms(broyden)= 0.57651E+00 rms(prec ) = 0.61983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9654 7.1058 2.0606 1.6140 1.6140 0.9835 0.9835 0.6757 0.6757 0.6337 0.4685 0.4685 0.1119 0.2773 0.2773 0.3158 0.2513 0.2247 0.2010 0.2062 0.1581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77950975 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404016.68301860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63541368 PAW double counting = 61515.99804634 -59891.68684215 entropy T*S EENTRO = -0.02941736 eigenvalues EBANDS = -2342.31482253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.92876966 eV energy without entropy = -410.89935230 energy(sigma->0) = -410.91896387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11452 total energy-change (2. order) :-0.9754247E+00 (-0.1540553E-01) number of electron 674.0000010 magnetization 22.4086903 augmentation part 200.0100421 magnetization 17.7491190 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.034154 electrons x Angstroem Tr[quadrupol] -14345.086162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.208218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57596E+00 rms(broyden)= 0.57596E+00 rms(prec ) = 0.61159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 6.9849 2.0802 1.5666 1.5666 0.9344 0.9344 0.4424 0.6503 0.6503 0.6709 0.5571 0.5571 0.1119 0.2769 0.2769 0.3196 0.2564 0.2340 0.2014 0.2100 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44407506 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404008.08430210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62751715 PAW double counting = 61502.01643874 -59878.00250216 entropy T*S EENTRO = -0.02580225 eigenvalues EBANDS = -2350.25198000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90419435 eV energy without entropy = -411.87839210 energy(sigma->0) = -411.89559360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) :-0.9974674E-01 (-0.1992586E-02) number of electron 674.0000010 magnetization 25.0173014 augmentation part 200.0161248 magnetization 19.8505254 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.029829 electrons x Angstroem Tr[quadrupol] -14345.112435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.055204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55189E+00 rms(broyden)= 0.55189E+00 rms(prec ) = 0.58493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9589 6.8759 2.0804 1.5944 1.5186 1.5186 0.9133 0.9133 0.7170 0.6283 0.6283 0.6390 0.6390 0.1119 0.3652 0.2767 0.2767 0.3144 0.2545 0.2369 0.2016 0.2104 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59709743 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404011.66092344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54824441 PAW double counting = 61504.66988239 -59880.51694755 entropy T*S EENTRO = -0.02914202 eigenvalues EBANDS = -2346.98451352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.00394109 eV energy without entropy = -411.97479907 energy(sigma->0) = -411.99422708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11531 total energy-change (2. order) : 0.3854505E+00 (-0.8341567E-02) number of electron 674.0000010 magnetization 27.2835468 augmentation part 200.0174705 magnetization 20.5212155 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.016319 electrons x Angstroem Tr[quadrupol] -14345.246669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.528615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49877E+00 rms(broyden)= 0.49877E+00 rms(prec ) = 0.52314E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 6.7318 2.9412 2.0622 1.4959 1.4959 0.9474 0.9474 0.6698 0.6698 0.6792 0.6792 0.6637 0.4465 0.1119 0.2768 0.2768 0.3333 0.2889 0.2546 0.2351 0.2101 0.2015 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.12370432 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404020.90674097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05541711 PAW double counting = 61524.32276237 -59900.09303607 entropy T*S EENTRO = -0.02558947 eigenvalues EBANDS = -2338.46736909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61849060 eV energy without entropy = -411.59290113 energy(sigma->0) = -411.60996078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) : 0.3289546E-01 (-0.4624604E-02) number of electron 674.0000010 magnetization 32.3855049 augmentation part 200.0240820 magnetization 24.4512231 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.014443 electrons x Angstroem Tr[quadrupol] -14345.310263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.467822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49006E+00 rms(broyden)= 0.49006E+00 rms(prec ) = 0.51337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 6.5129 5.1625 2.0239 1.4727 1.4727 1.0563 1.0563 0.7537 0.7537 0.6641 0.6641 0.5724 0.5605 0.1119 0.3631 0.2768 0.2768 0.3079 0.2549 0.2361 0.2104 0.2014 0.1799 0.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18449908 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404024.77485713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.22853021 PAW double counting = 61548.94692873 -59924.96958161 entropy T*S EENTRO = -0.01622215 eigenvalues EBANDS = -2334.55725348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58559514 eV energy without entropy = -411.56937299 energy(sigma->0) = -411.58018775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12700 total energy-change (2. order) : 0.2710666E+00 (-0.1406742E-01) number of electron 674.0000010 magnetization 31.1779748 augmentation part 200.0267644 magnetization 21.5080482 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.013675 electrons x Angstroem Tr[quadrupol] -14345.430402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.402152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59526E+00 rms(broyden)= 0.59525E+00 rms(prec ) = 0.60940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 6.7015 4.2607 2.0298 1.4665 1.4665 1.0499 1.0499 0.7594 0.7594 0.6727 0.6727 0.5760 0.5760 0.2297 0.1119 0.3607 0.2768 0.2768 0.3072 0.2547 0.2362 0.2104 0.2015 0.1798 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25016950 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404029.45452356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86955587 PAW double counting = 61608.61610251 -59985.44216954 entropy T*S EENTRO = -0.00903526 eigenvalues EBANDS = -2329.51698923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31452850 eV energy without entropy = -411.30549324 energy(sigma->0) = -411.31151674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10061 total energy-change (2. order) :-0.2222928E+00 (-0.9481630E-03) number of electron 674.0000010 magnetization 20.4223924 augmentation part 200.0250585 magnetization 11.0664470 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.010673 electrons x Angstroem Tr[quadrupol] -14345.382411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.313861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56057E+00 rms(broyden)= 0.56057E+00 rms(prec ) = 0.57534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 8.3442 2.0227 2.0227 2.0233 1.5036 1.5036 1.1272 1.1272 0.8120 0.8120 0.6648 0.6648 0.5816 0.5816 0.1119 0.3846 0.2768 0.2768 0.3234 0.2920 0.2535 0.2361 0.2103 0.2015 0.1797 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33846293 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -404026.89432726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.57824581 PAW double counting = 61595.02361110 -59971.72294519 entropy T*S EENTRO = -0.00838295 eigenvalues EBANDS = -2332.22384690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53682125 eV energy without entropy = -411.52843830 energy(sigma->0) = -411.53402693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15836 total energy-change (2. order) :-0.1173505E+01 (-0.6838742E-01) number of electron 674.0000010 magnetization 10.4369346 augmentation part 200.0440984 magnetization 5.4969029 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.011964 electrons x Angstroem Tr[quadrupol] -14344.643787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.387549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53801E+00 rms(broyden)= 0.53797E+00 rms(prec ) = 0.54444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2341 13.6136 2.2649 2.2649 2.0979 1.5346 1.5346 1.2441 1.2441 0.7766 0.7766 0.6784 0.6784 0.6141 0.6141 0.5149 0.1119 0.3560 0.2768 0.2768 0.3114 0.2673 0.2562 0.2356 0.2102 0.2015 0.1796 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.03987229 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403983.43771914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92622989 PAW double counting = 61490.46883123 -59867.23810047 entropy T*S EENTRO = -0.03052848 eigenvalues EBANDS = -2375.81127314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.71032661 eV energy without entropy = -412.67979813 energy(sigma->0) = -412.70015045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15733 total energy-change (2. order) :-0.2153069E+00 (-0.3963939E-01) number of electron 674.0000010 magnetization 5.3784832 augmentation part 200.0877648 magnetization 3.9021684 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.049498 electrons x Angstroem Tr[quadrupol] -14343.702945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 1.012613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45677E+00 rms(broyden)= 0.45674E+00 rms(prec ) = 0.46489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 16.0064 2.2328 2.2328 2.1303 1.5745 1.5745 1.2205 1.2205 0.7412 0.7412 0.6547 0.6547 0.6520 0.6520 0.5206 0.1119 0.3506 0.2768 0.2768 0.3140 0.2840 0.2648 0.2348 0.2348 0.2015 0.2105 0.1798 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66486859 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403939.35226109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.41068450 PAW double counting = 61404.88274908 -59781.92401870 entropy T*S EENTRO = 0.01472439 eigenvalues EBANDS = -2419.99474146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92563349 eV energy without entropy = -412.94035788 energy(sigma->0) = -412.93054162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13566 total energy-change (2. order) :-0.1029614E+01 (-0.9844248E-02) number of electron 674.0000010 magnetization 5.3878419 augmentation part 200.1185654 magnetization 4.5300247 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.059355 electrons x Angstroem Tr[quadrupol] -14343.286819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 1.391348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30269E+00 rms(broyden)= 0.30269E+00 rms(prec ) = 0.31137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 15.9270 2.2357 2.2357 2.1250 1.5769 1.5769 1.2181 1.2181 0.7366 0.7366 0.6444 0.6444 0.6552 0.6552 0.5168 0.1119 0.3478 0.2768 0.2768 0.3112 0.2665 0.2665 0.2336 0.2095 0.2015 0.1931 0.1791 0.1688 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04357165 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403919.17683531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28111284 PAW double counting = 61369.70616025 -59746.74391250 entropy T*S EENTRO = 0.00815370 eigenvalues EBANDS = -2440.44585918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95524736 eV energy without entropy = -413.96340105 energy(sigma->0) = -413.95796525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.8391564E-01 (-0.3624754E-03) number of electron 674.0000010 magnetization 6.2974495 augmentation part 200.1180306 magnetization 5.4565616 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.058662 electrons x Angstroem Tr[quadrupol] -14343.246415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 1.375099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27898E+00 rms(broyden)= 0.27898E+00 rms(prec ) = 0.28567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 15.7413 2.3106 2.3106 2.0701 1.5678 1.5678 1.2420 1.2420 0.7119 0.7119 0.5809 0.5809 0.6431 0.6431 0.6588 0.6588 0.5125 0.1119 0.3555 0.2768 0.2768 0.3100 0.2704 0.2560 0.2356 0.2101 0.2016 0.1995 0.1797 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02732534 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403917.76252004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18700708 PAW double counting = 61376.55461961 -59753.63204894 entropy T*S EENTRO = 0.00753622 eigenvalues EBANDS = -2441.79344348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03916300 eV energy without entropy = -414.04669922 energy(sigma->0) = -414.04167507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) :-0.1816153E+00 (-0.8496555E-03) number of electron 674.0000010 magnetization 4.2847682 augmentation part 200.1231997 magnetization 3.3582384 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.059454 electrons x Angstroem Tr[quadrupol] -14343.167636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 1.393673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27030E+00 rms(broyden)= 0.27030E+00 rms(prec ) = 0.27828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 19.0435 2.2902 2.2902 1.8647 1.8647 1.7372 1.3065 1.3065 0.9660 0.9660 0.6830 0.6830 0.6622 0.6622 0.6446 0.6446 0.5376 0.1119 0.3695 0.2768 0.2768 0.3291 0.3054 0.2595 0.2511 0.2361 0.2103 0.2015 0.1846 0.1797 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04589720 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403914.94245691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96473291 PAW double counting = 61408.61121568 -59785.97043429 entropy T*S EENTRO = 0.01049477 eigenvalues EBANDS = -2444.31258884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22077827 eV energy without entropy = -414.23127304 energy(sigma->0) = -414.22427653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14055 total energy-change (2. order) :-0.6124201E+00 (-0.5003293E-02) number of electron 674.0000010 magnetization 1.8742312 augmentation part 200.1921574 magnetization 1.3419447 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.091390 electrons x Angstroem Tr[quadrupol] -14342.386747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000244 eV added-field ion interaction 1.596940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15350E+00 rms(broyden)= 0.15350E+00 rms(prec ) = 0.15981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 21.2874 2.0463 2.0463 2.1429 2.1429 1.6091 1.4210 1.4210 1.0135 1.0135 0.7308 0.7308 0.6544 0.6544 0.6353 0.6353 0.6167 0.4768 0.1119 0.3606 0.2768 0.2768 0.3115 0.2886 0.2531 0.2531 0.2358 0.2103 0.2015 0.1848 0.1797 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24902302 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403883.38646170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04005864 PAW double counting = 61468.56429919 -59847.00323249 entropy T*S EENTRO = 0.00301771 eigenvalues EBANDS = -2474.67226397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83319838 eV energy without entropy = -414.83621609 energy(sigma->0) = -414.83420428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13181 total energy-change (2. order) :-0.5305503E+00 (-0.3049674E-02) number of electron 674.0000010 magnetization 1.1065428 augmentation part 200.2236971 magnetization 1.0439386 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.105812 electrons x Angstroem Tr[quadrupol] -14341.782311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction 0.901828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10379E+00 rms(broyden)= 0.10379E+00 rms(prec ) = 0.10900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 21.7188 2.2525 2.2525 1.9992 1.9992 1.6225 1.4682 1.4682 1.0632 1.0632 0.7869 0.7869 0.6580 0.6580 0.6843 0.6214 0.6214 0.4643 0.1119 0.2768 0.2768 0.3496 0.3496 0.3174 0.2844 0.2561 0.2487 0.2361 0.2103 0.2015 0.1797 0.1848 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55382731 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403861.87116572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37590955 PAW double counting = 61470.00190424 -59848.69770366 entropy T*S EENTRO = -0.00123996 eigenvalues EBANDS = -2495.09764171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36374872 eV energy without entropy = -415.36250876 energy(sigma->0) = -415.36333540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12091 total energy-change (2. order) :-0.5181911E+00 (-0.1978190E-02) number of electron 674.0000010 magnetization 1.2290098 augmentation part 200.2279550 magnetization 1.3107979 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.140495 electrons x Angstroem Tr[quadrupol] -14341.493284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000577 eV added-field ion interaction 5.808472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82151E-01 rms(broyden)= 0.82149E-01 rms(prec ) = 0.91632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 21.7986 2.4163 2.4163 1.9577 1.9577 1.5466 1.5466 1.4811 1.1340 1.1340 0.8463 0.8463 0.7258 0.6633 0.6633 0.6201 0.6201 0.5405 0.5405 0.1119 0.3710 0.2768 0.2768 0.3344 0.3066 0.2748 0.2529 0.2483 0.2359 0.2103 0.2015 0.1797 0.1848 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.46022177 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403846.05918803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81569951 PAW double counting = 61474.19411083 -59852.90170752 entropy T*S EENTRO = -0.00107375 eigenvalues EBANDS = -2515.76236388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88193985 eV energy without entropy = -415.88086610 energy(sigma->0) = -415.88158194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11924 total energy-change (2. order) :-0.2859834E+00 (-0.1835002E-02) number of electron 674.0000010 magnetization 1.2103750 augmentation part 200.2262438 magnetization 1.2533539 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.157575 electrons x Angstroem Tr[quadrupol] -14341.182835 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000726 eV added-field ion interaction 8.865320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92122E-01 rms(broyden)= 0.92120E-01 rms(prec ) = 0.10381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 22.0664 2.5639 2.5639 1.9423 1.9423 1.4509 1.4509 1.3518 1.3518 1.1065 0.9005 0.9005 0.7619 0.6871 0.6871 0.6545 0.6545 0.5564 0.5564 0.1119 0.3592 0.3592 0.2768 0.2768 0.3090 0.2798 0.2521 0.2521 0.2358 0.2015 0.2103 0.2216 0.1848 0.1797 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.51692089 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403833.30328258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51704284 PAW double counting = 61485.06265630 -59863.76718482 entropy T*S EENTRO = -0.00113763 eigenvalues EBANDS = -2531.56529941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16792321 eV energy without entropy = -416.16678558 energy(sigma->0) = -416.16754400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11706 total energy-change (2. order) : 0.1474320E-01 (-0.1448099E-02) number of electron 674.0000010 magnetization 1.0262851 augmentation part 200.2273233 magnetization 1.0503707 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.164290 electrons x Angstroem Tr[quadrupol] -14340.775360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000790 eV added-field ion interaction 10.223497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80142E-01 rms(broyden)= 0.80140E-01 rms(prec ) = 0.86408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 22.4467 2.5663 2.5663 1.9502 1.9502 1.6752 1.6752 1.3617 1.3617 0.9497 0.9497 0.8869 0.7254 0.7254 0.7218 0.6537 0.6537 0.5541 0.5541 0.4717 0.1119 0.3775 0.2768 0.2768 0.3281 0.3052 0.2750 0.2541 0.2487 0.2360 0.2103 0.2015 0.1848 0.1797 0.1681 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87503481 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403820.13957354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51151710 PAW double counting = 61491.34982700 -59870.02844450 entropy T*S EENTRO = -0.00147923 eigenvalues EBANDS = -2546.09242286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15318001 eV energy without entropy = -416.15170078 energy(sigma->0) = -416.15268693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) : 0.7618890E-02 (-0.8497386E-03) number of electron 674.0000010 magnetization 0.8003640 augmentation part 200.2293761 magnetization 0.8349616 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.162091 electrons x Angstroem Tr[quadrupol] -14340.380428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000769 eV added-field ion interaction 9.603021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66676E-01 rms(broyden)= 0.66675E-01 rms(prec ) = 0.68823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 22.7417 2.4977 2.4977 2.4478 1.9623 1.9623 1.3657 1.3657 1.4460 1.0055 1.0055 0.9233 0.7876 0.7876 0.6558 0.6558 0.6699 0.6091 0.6091 0.5089 0.1119 0.3901 0.3560 0.2768 0.2768 0.3144 0.3006 0.2718 0.2532 0.2480 0.2360 0.2103 0.2015 0.1848 0.1797 0.1683 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.25457998 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403809.36513744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50156525 PAW double counting = 61489.12431493 -59867.73279422 entropy T*S EENTRO = -0.00129870 eigenvalues EBANDS = -2556.29915213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14556112 eV energy without entropy = -416.14426242 energy(sigma->0) = -416.14512822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) :-0.1187879E+00 (-0.6927239E-03) number of electron 674.0000010 magnetization 0.7156497 augmentation part 200.2283151 magnetization 0.7539987 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.160039 electrons x Angstroem Tr[quadrupol] -14340.089119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000749 eV added-field ion interaction 9.481491 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56646E-01 rms(broyden)= 0.56646E-01 rms(prec ) = 0.60644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 22.8682 2.9454 2.6018 2.6018 1.9813 1.9813 1.4337 1.4337 1.4398 1.0858 1.0858 0.8351 0.8351 0.7624 0.6671 0.6671 0.6466 0.6466 0.6316 0.5879 0.4895 0.1119 0.3721 0.2768 0.2768 0.3433 0.3102 0.2889 0.2653 0.2359 0.2528 0.2479 0.2103 0.2015 0.1848 0.1797 0.1683 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.13306844 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403800.62114096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38921747 PAW double counting = 61475.04667898 -59853.45613158 entropy T*S EENTRO = -0.00078959 eigenvalues EBANDS = -2565.12761297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26434900 eV energy without entropy = -416.26355941 energy(sigma->0) = -416.26408580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12132 total energy-change (2. order) :-0.1045767E+00 (-0.1156616E-02) number of electron 674.0000010 magnetization 0.6152423 augmentation part 200.2253413 magnetization 0.6246703 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.152179 electrons x Angstroem Tr[quadrupol] -14339.664117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000678 eV added-field ion interaction 9.015794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52759E-01 rms(broyden)= 0.52758E-01 rms(prec ) = 0.57256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 22.9237 4.3994 2.2780 2.2780 1.9790 1.9790 1.6664 1.4854 1.4854 1.1974 1.1974 0.8663 0.8663 0.6948 0.6948 0.7031 0.7031 0.6838 0.6318 0.6318 0.5018 0.1119 0.3956 0.3633 0.2768 0.2768 0.3231 0.3047 0.2775 0.2360 0.2543 0.2543 0.2480 0.2103 0.2015 0.1848 0.1797 0.1682 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.66744391 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403788.70598088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28395098 PAW double counting = 61468.93887028 -59847.18659654 entropy T*S EENTRO = -0.00019426 eigenvalues EBANDS = -2576.73878036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36892566 eV energy without entropy = -416.36873141 energy(sigma->0) = -416.36886091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12255 total energy-change (2. order) :-0.1014659E+00 (-0.1104318E-02) number of electron 674.0000010 magnetization 0.5347128 augmentation part 200.2234123 magnetization 0.5172933 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.137011 electrons x Angstroem Tr[quadrupol] -14339.101645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000549 eV added-field ion interaction 7.299615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41330E-01 rms(broyden)= 0.41329E-01 rms(prec ) = 0.47393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 23.0367 5.6558 2.3695 2.3695 1.9604 1.9604 1.9789 1.3855 1.3855 1.1824 1.1824 0.9488 0.9488 0.7925 0.7925 0.7404 0.6691 0.6691 0.6259 0.6259 0.5015 0.5015 0.1119 0.3732 0.3560 0.2768 0.2768 0.3109 0.3020 0.2772 0.2359 0.2544 0.2486 0.2486 0.2103 0.2015 0.1848 0.1797 0.1682 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.95139274 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403774.05463312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15599384 PAW double counting = 61472.41118412 -59850.59829416 entropy T*S EENTRO = -0.00044236 eigenvalues EBANDS = -2589.70795387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47039161 eV energy without entropy = -416.46994924 energy(sigma->0) = -416.47024415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.1152205E+00 (-0.4356038E-03) number of electron 674.0000010 magnetization 0.3966327 augmentation part 200.2223267 magnetization 0.3565992 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.127276 electrons x Angstroem Tr[quadrupol] -14338.865306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction 6.401201 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32544E-01 rms(broyden)= 0.32543E-01 rms(prec ) = 0.37916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 23.1635 6.5531 2.5359 2.5359 1.9581 1.9581 2.0432 1.3861 1.3861 1.1404 1.1404 0.9909 0.9909 0.8068 0.8068 0.7628 0.6680 0.6680 0.6233 0.6233 0.5107 0.5107 0.1119 0.4018 0.3884 0.3506 0.2768 0.2768 0.3109 0.3022 0.2747 0.2015 0.2103 0.2360 0.2529 0.2502 0.2461 0.1848 0.1797 0.1682 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.05305427 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403767.40284692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01548468 PAW double counting = 61473.58271871 -59851.76971815 entropy T*S EENTRO = -0.00051994 eigenvalues EBANDS = -2595.43614597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58561210 eV energy without entropy = -416.58509216 energy(sigma->0) = -416.58543878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.7095619E-01 (-0.1707724E-03) number of electron 674.0000010 magnetization 0.2201259 augmentation part 200.2229074 magnetization 0.1824620 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.118875 electrons x Angstroem Tr[quadrupol] -14338.760781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction 5.623986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24929E-01 rms(broyden)= 0.24929E-01 rms(prec ) = 0.28811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 23.1812 8.0960 2.6060 2.6060 1.9593 1.9593 2.0211 1.4015 1.4015 1.3900 1.3900 1.0132 1.0132 0.8183 0.8183 0.6744 0.6744 0.7087 0.7087 0.6650 0.6362 0.6362 0.4851 0.1119 0.3956 0.3627 0.2768 0.2768 0.3261 0.3053 0.2948 0.2720 0.2015 0.2103 0.2360 0.2540 0.2472 0.2472 0.1848 0.1797 0.1682 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.27589992 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403764.73641554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92803136 PAW double counting = 61474.57467904 -59852.78557994 entropy T*S EENTRO = -0.00075530 eigenvalues EBANDS = -2597.28478903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65656828 eV energy without entropy = -416.65581298 energy(sigma->0) = -416.65631652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11113 total energy-change (2. order) :-0.9057262E-01 (-0.1448923E-03) number of electron 674.0000010 magnetization 0.0694556 augmentation part 200.2224754 magnetization 0.0448621 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.106270 electrons x Angstroem Tr[quadrupol] -14338.692870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000330 eV added-field ion interaction 4.710585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20300E-01 rms(broyden)= 0.20299E-01 rms(prec ) = 0.24509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 23.2761 9.5211 2.6600 2.6600 1.9587 1.9587 1.8303 1.8303 1.4069 1.4069 1.4391 1.0303 1.0303 0.8270 0.8270 0.7525 0.7525 0.6718 0.6718 0.6371 0.6371 0.6347 0.4740 0.4509 0.1119 0.3724 0.3613 0.2768 0.2768 0.3191 0.3041 0.2928 0.2710 0.2015 0.2103 0.2360 0.2534 0.2491 0.2454 0.1848 0.1797 0.1682 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.36258215 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403763.93555945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83733696 PAW double counting = 61477.86591345 -59856.11015949 entropy T*S EENTRO = -0.00093663 eigenvalues EBANDS = -2597.13867910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74714090 eV energy without entropy = -416.74620427 energy(sigma->0) = -416.74682869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10868 total energy-change (2. order) :-0.7025234E-01 (-0.7816945E-04) number of electron 674.0000010 magnetization -0.0236473 augmentation part 200.2240020 magnetization -0.0294635 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.097308 electrons x Angstroem Tr[quadrupol] -14338.649944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction 4.022983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11546E-01 rms(broyden)= 0.11546E-01 rms(prec ) = 0.14016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 23.3889 10.6824 2.6596 2.6596 1.9594 1.9594 2.0232 2.0232 1.4094 1.4094 1.2580 1.0372 1.0372 0.8218 0.8218 0.8289 0.8289 0.6705 0.6705 0.6396 0.6396 0.6194 0.6194 0.4991 0.1119 0.3909 0.3643 0.2768 0.2768 0.3280 0.3027 0.3027 0.2759 0.2015 0.2103 0.2360 0.2603 0.2543 0.2491 0.2446 0.1848 0.1797 0.1682 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.67503353 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403763.46045797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76986407 PAW double counting = 61478.79912434 -59857.05622105 entropy T*S EENTRO = -0.00093824 eigenvalues EBANDS = -2596.91615914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81739324 eV energy without entropy = -416.81645500 energy(sigma->0) = -416.81708049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10542 total energy-change (2. order) :-0.2053301E-01 (-0.3240779E-04) number of electron 674.0000010 magnetization -0.0507503 augmentation part 200.2262265 magnetization -0.0403052 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.091828 electrons x Angstroem Tr[quadrupol] -14338.637340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 3.522449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82246E-02 rms(broyden)= 0.82242E-02 rms(prec ) = 0.86862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5208 23.5768 10.8423 2.6793 1.7250 1.7250 1.7328 1.6227 1.6227 1.4272 1.4272 1.0302 1.0302 0.7849 0.7849 0.7272 0.6371 0.6371 0.5273 0.5273 0.5443 0.4182 0.3974 0.3640 0.3306 0.3073 0.3073 0.3015 0.1663 0.1684 0.1808 0.1795 0.1931 0.1946 0.2099 0.2709 0.2527 0.2471 0.2471 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.17452918 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403763.44821539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75026739 PAW double counting = 61478.08615131 -59856.34942338 entropy T*S EENTRO = -0.00084265 eigenvalues EBANDS = -2596.42275391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83792625 eV energy without entropy = -416.83708359 energy(sigma->0) = -416.83764536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10107 total energy-change (2. order) :-0.1581710E-02 (-0.1207206E-04) number of electron 674.0000010 magnetization -0.0030948 augmentation part 200.2276171 magnetization 0.0156964 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.087979 electrons x Angstroem Tr[quadrupol] -14338.662045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction 3.374817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68272E-02 rms(broyden)= 0.68270E-02 rms(prec ) = 0.72392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 23.3667 11.2374 2.6606 2.2052 1.7173 1.7173 1.6827 1.6827 1.2830 1.2830 1.2768 0.9410 0.9410 0.7810 0.7810 0.6366 0.5827 0.5827 0.5272 0.5272 0.4702 0.4256 0.3881 0.3640 0.3204 0.3086 0.3086 0.3009 0.1666 0.1683 0.1980 0.1980 0.1833 0.1797 0.2094 0.2715 0.2496 0.2496 0.2441 0.2476 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.02691746 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403764.25732119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75032983 PAW double counting = 61478.27391840 -59856.55900059 entropy T*S EENTRO = -0.00081026 eigenvalues EBANDS = -2595.44590283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83950796 eV energy without entropy = -416.83869770 energy(sigma->0) = -416.83923787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9436 total energy-change (2. order) :-0.2776652E-02 (-0.9148922E-05) number of electron 674.0000010 magnetization 0.0240135 augmentation part 200.2264741 magnetization 0.0322229 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.082105 electrons x Angstroem Tr[quadrupol] -14338.680876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction 2.904529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47370E-02 rms(broyden)= 0.47367E-02 rms(prec ) = 0.60318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 23.2128 11.6794 2.7691 1.7300 1.7300 2.1445 1.7312 1.7312 1.4827 1.4827 1.0333 1.0333 0.8113 0.8113 0.9117 0.8250 0.6025 0.6025 0.5225 0.5225 0.5720 0.4782 0.3987 0.3637 0.3487 0.1666 0.1683 0.1831 0.1799 0.1977 0.1977 0.3198 0.3073 0.3073 0.2998 0.2095 0.2716 0.2414 0.2493 0.2493 0.2447 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.55665881 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403765.57265805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75450192 PAW double counting = 61478.67379177 -59856.96974342 entropy T*S EENTRO = -0.00088867 eigenvalues EBANDS = -2593.65630816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84228461 eV energy without entropy = -416.84139593 energy(sigma->0) = -416.84198838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8665 total energy-change (2. order) :-0.2655027E-02 (-0.6071086E-05) number of electron 674.0000010 magnetization 0.0140709 augmentation part 200.2250497 magnetization 0.0127596 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.078275 electrons x Angstroem Tr[quadrupol] -14338.707643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 2.769026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30853E-02 rms(broyden)= 0.30850E-02 rms(prec ) = 0.38690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 23.2169 11.8550 2.8242 1.7332 1.7332 1.9161 1.9161 1.6585 1.6585 1.2441 1.2441 1.1273 1.1273 0.8884 0.7986 0.7986 0.6050 0.6050 0.6083 0.5365 0.5365 0.5166 0.4243 0.3995 0.3633 0.3330 0.3086 0.3086 0.3089 0.2993 0.1646 0.1691 0.1691 0.1858 0.1798 0.2005 0.2098 0.2715 0.2520 0.2476 0.2476 0.2401 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.42117380 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403766.75479989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75933795 PAW double counting = 61477.76951989 -59856.06418410 entropy T*S EENTRO = -0.00089986 eigenvalues EBANDS = -2592.34744864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84493963 eV energy without entropy = -416.84403978 energy(sigma->0) = -416.84463968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7996 total energy-change (2. order) :-0.1993046E-02 (-0.3740288E-05) number of electron 674.0000010 magnetization 0.0037377 augmentation part 200.2247141 magnetization 0.0026257 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.074340 electrons x Angstroem Tr[quadrupol] -14338.720691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction 2.408036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22796E-02 rms(broyden)= 0.22792E-02 rms(prec ) = 0.26967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 23.2323 11.9296 2.9094 2.5779 1.7362 1.7362 2.0596 1.6863 1.6863 1.4065 1.4065 1.0210 1.0210 0.8104 0.8104 0.7759 0.7759 0.5311 0.5311 0.5963 0.5963 0.5737 0.4713 0.3876 0.3876 0.3636 0.1658 0.1686 0.1736 0.1866 0.1797 0.1993 0.2097 0.3232 0.3085 0.3085 0.3003 0.3019 0.2712 0.2515 0.2477 0.2477 0.2408 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06020105 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403767.73359654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76216417 PAW double counting = 61476.64641300 -59854.94288083 entropy T*S EENTRO = -0.00090658 eigenvalues EBANDS = -2591.01068816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84693268 eV energy without entropy = -416.84602610 energy(sigma->0) = -416.84663049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7290 total energy-change (2. order) :-0.1126489E-02 (-0.1929479E-05) number of electron 674.0000010 magnetization 0.0102931 augmentation part 200.2247824 magnetization 0.0116971 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.071147 electrons x Angstroem Tr[quadrupol] -14338.727987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 2.092330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21558E-02 rms(broyden)= 0.21555E-02 rms(prec ) = 0.26537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 15.1553 11.9752 2.6367 1.5452 1.5452 2.2788 1.8786 1.7554 1.7554 0.9492 0.9492 0.9695 0.9695 0.7267 0.7267 0.6909 0.5555 0.5555 0.4936 0.4936 0.4751 0.4074 0.3936 0.1335 0.3535 0.3287 0.1674 0.1674 0.1795 0.1853 0.2113 0.3080 0.2945 0.2855 0.2749 0.2630 0.2337 0.2419 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74450901 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403768.48361515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76364274 PAW double counting = 61475.99087919 -59854.29086245 entropy T*S EENTRO = -0.00091060 eigenvalues EBANDS = -2589.94406312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84805917 eV energy without entropy = -416.84714857 energy(sigma->0) = -416.84775564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6768 total energy-change (2. order) :-0.5818622E-03 (-0.1307985E-05) number of electron 674.0000010 magnetization -0.0020577 augmentation part 200.2242865 magnetization -0.0016777 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.068936 electrons x Angstroem Tr[quadrupol] -14338.732944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 1.821619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13232E-02 rms(broyden)= 0.13227E-02 rms(prec ) = 0.15679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 15.4664 11.9832 2.7666 2.6781 1.5281 1.5281 1.9475 1.7291 1.7291 0.9776 0.9776 1.1050 0.8364 0.7195 0.7195 0.6962 0.6962 0.5449 0.5449 0.5127 0.5127 0.4050 0.4050 0.1338 0.3794 0.1674 0.1674 0.1796 0.1853 0.3351 0.2114 0.3230 0.3074 0.2924 0.2329 0.2765 0.2742 0.2631 0.2418 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.47380698 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403769.19252626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76673316 PAW double counting = 61475.70567414 -59854.00373026 entropy T*S EENTRO = -0.00090324 eigenvalues EBANDS = -2588.97005676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84864103 eV energy without entropy = -416.84773779 energy(sigma->0) = -416.84833995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6623 total energy-change (2. order) :-0.8126372E-03 (-0.6799340E-06) number of electron 674.0000010 magnetization -0.0220629 augmentation part 200.2242260 magnetization -0.0198211 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.067447 electrons x Angstroem Tr[quadrupol] -14338.708656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction 1.178551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95957E-03 rms(broyden)= 0.95896E-03 rms(prec ) = 0.11037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 15.2886 11.9821 2.8995 2.6698 2.0904 1.5709 1.5709 1.6512 1.6512 1.3848 0.9770 0.9770 0.8963 0.8963 0.7261 0.7261 0.6882 0.5604 0.5604 0.5009 0.5009 0.4251 0.4251 0.1384 0.3779 0.3751 0.3361 0.1673 0.1677 0.1792 0.1853 0.2115 0.3100 0.3061 0.2306 0.2891 0.2762 0.2621 0.2418 0.2477 0.2477 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83074455 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403769.53222836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76724309 PAW double counting = 61475.25993490 -59853.55753898 entropy T*S EENTRO = -0.00090357 eigenvalues EBANDS = -2587.98906651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84945367 eV energy without entropy = -416.84855010 energy(sigma->0) = -416.84915248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6448 total energy-change (2. order) :-0.5952485E-03 (-0.3964338E-06) number of electron 674.0000010 magnetization -0.0165233 augmentation part 200.2242923 magnetization -0.0104034 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.066821 electrons x Angstroem Tr[quadrupol] -14338.688495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 0.768877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13947E-02 rms(broyden)= 0.13943E-02 rms(prec ) = 0.14634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 15.4724 12.0601 3.2349 2.6536 2.1112 1.4996 1.4996 1.7666 1.7666 1.5021 1.0221 1.0221 0.9762 0.9762 0.7232 0.7232 0.6920 0.6458 0.5133 0.5133 0.5419 0.5419 0.4146 0.4146 0.1369 0.3800 0.1677 0.1673 0.1793 0.1853 0.3410 0.3326 0.2110 0.2243 0.3061 0.3035 0.2811 0.2759 0.2673 0.2577 0.2418 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42107387 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403769.64530679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76701590 PAW double counting = 61475.12966790 -59853.42694981 entropy T*S EENTRO = -0.00089762 eigenvalues EBANDS = -2587.46701359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85004892 eV energy without entropy = -416.84915130 energy(sigma->0) = -416.84974971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.2971332E-03 (-0.3088262E-06) number of electron 674.0000010 magnetization -0.0129662 augmentation part 200.2242003 magnetization -0.0082210 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.064464 electrons x Angstroem Tr[quadrupol] -14338.816686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction 3.242147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18724E-02 rms(broyden)= 0.18721E-02 rms(prec ) = 0.25706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 15.4653 12.0695 3.5398 2.6429 1.4960 1.4960 2.0553 1.8736 1.8736 1.4535 1.0134 1.0134 1.0033 1.0033 0.7385 0.7385 0.7460 0.0534 0.6744 0.5069 0.5069 0.5639 0.5639 0.5183 0.4183 0.3753 0.3753 0.1683 0.1669 0.1793 0.1848 0.3386 0.3265 0.2110 0.2234 0.3067 0.2994 0.2815 0.2754 0.2669 0.2571 0.2418 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.89435271 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403769.83653741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76759905 PAW double counting = 61475.18420551 -59853.48184920 entropy T*S EENTRO = -0.00090103 eigenvalues EBANDS = -2589.74957689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85034605 eV energy without entropy = -416.84944502 energy(sigma->0) = -416.85004571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4661 total energy-change (2. order) :-0.1159017E-03 (-0.1591379E-06) number of electron 674.0000010 magnetization -0.0152315 augmentation part 200.2241732 magnetization -0.0114661 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.063121 electrons x Angstroem Tr[quadrupol] -14338.874690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction 4.304578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18175E-02 rms(broyden)= 0.18172E-02 rms(prec ) = 0.26310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 11.3651 11.3651 3.5571 2.6149 1.6539 1.6539 1.9216 1.6988 1.5117 0.8365 0.8365 0.8830 0.8830 0.8059 0.6581 0.6581 0.7410 0.0214 0.6443 0.5643 0.5643 0.4795 0.4043 0.3818 0.1669 0.1683 0.1791 0.1848 0.3470 0.3284 0.2255 0.3111 0.3019 0.2956 0.2389 0.2471 0.2471 0.2565 0.2705 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.95678860 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403769.92218844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76786123 PAW double counting = 61475.19187734 -59853.48982367 entropy T*S EENTRO = -0.00090277 eigenvalues EBANDS = -2590.72643545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85046195 eV energy without entropy = -416.84955919 energy(sigma->0) = -416.85016103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4872 total energy-change (2. order) : 0.1842832E-03 (-0.1179367E-06) number of electron 674.0000010 magnetization -0.0108580 augmentation part 200.2241595 magnetization -0.0060522 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.062171 electrons x Angstroem Tr[quadrupol] -14338.906028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 4.796273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32136E-02 rms(broyden)= 0.32134E-02 rms(prec ) = 0.46524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 11.3654 11.3654 3.5686 2.6100 1.6765 1.6765 1.9002 1.7709 1.5291 0.8492 0.8492 0.9993 0.8448 0.8448 0.7481 0.7481 0.6205 0.6205 0.0058 0.5740 0.5740 0.5241 0.4762 0.3828 0.3828 0.1668 0.1683 0.1790 0.1849 0.3408 0.3291 0.3113 0.3019 0.2270 0.2806 0.2737 0.2376 0.2642 0.2472 0.2472 0.2503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.44848670 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403769.99653458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76821297 PAW double counting = 61475.13089646 -59853.42972482 entropy T*S EENTRO = -0.00090788 eigenvalues EBANDS = -2591.14306773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85027767 eV energy without entropy = -416.84936979 energy(sigma->0) = -416.84997504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3088 total energy-change (2. order) :-0.1012571E-03 (-0.2855432E-07) number of electron 674.0000010 magnetization -0.0025374 augmentation part 200.2241371 magnetization 0.0011952 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.062038 electrons x Angstroem Tr[quadrupol] -14338.915658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 4.971085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28311E-02 rms(broyden)= 0.28309E-02 rms(prec ) = 0.40765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 11.3816 11.3816 3.6707 2.6058 1.6860 1.6860 1.8743 1.8743 1.5257 1.0888 0.8518 0.8518 0.8855 0.8855 0.7497 0.7497 0.6221 0.6221 0.0143 0.5865 0.5865 0.5279 0.4864 0.4040 0.3751 0.1667 0.1683 0.1789 0.1849 0.3407 0.3407 0.3316 0.3116 0.3044 0.2244 0.2830 0.2373 0.2472 0.2472 0.2557 0.2633 0.2685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.62329915 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403770.05683885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76841674 PAW double counting = 61475.20306045 -59853.50198329 entropy T*S EENTRO = -0.00090876 eigenvalues EBANDS = -2591.25778558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85037893 eV energy without entropy = -416.84947017 energy(sigma->0) = -416.85007601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4953 total energy-change (2. order) :-0.1593895E-03 (-0.1985146E-06) number of electron 674.0000010 magnetization -0.0050146 augmentation part 200.2240290 magnetization -0.0034251 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.062285 electrons x Angstroem Tr[quadrupol] -14338.907071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction 4.805111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14590E-02 rms(broyden)= 0.14586E-02 rms(prec ) = 0.21339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 11.2337 11.2337 3.8256 2.6214 1.7460 1.7460 2.0457 1.9921 1.4788 0.8607 0.8607 1.0062 1.0062 0.8869 0.8869 0.6263 0.6263 0.7043 0.7043 0.0136 0.5794 0.5794 0.5315 0.4794 0.3925 0.3787 0.3464 0.3302 0.1667 0.1683 0.1783 0.1844 0.3113 0.3029 0.2201 0.2201 0.2849 0.2696 0.2597 0.2597 0.2434 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.45732492 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403770.19024336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76890588 PAW double counting = 61475.27983901 -59853.57872670 entropy T*S EENTRO = -0.00090503 eigenvalues EBANDS = -2590.95909425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85053832 eV energy without entropy = -416.84963328 energy(sigma->0) = -416.85023664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4012 total energy-change (2. order) :-0.1296086E-03 (-0.9225755E-07) number of electron 674.0000010 magnetization -0.0063838 augmentation part 200.2240862 magnetization -0.0044896 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.062920 electrons x Angstroem Tr[quadrupol] -14338.886132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction 4.478614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51560E-03 rms(broyden)= 0.51441E-03 rms(prec ) = 0.69817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 11.7668 10.6435 4.0309 2.6226 1.7218 1.7218 2.2628 1.9320 1.4783 0.8986 0.8986 1.0426 1.0426 0.9401 0.9401 0.0164 0.6017 0.6017 0.6974 0.6974 0.6127 0.6127 0.5372 0.5372 0.4762 0.3872 0.3872 0.3473 0.1668 0.1683 0.1781 0.1842 0.3292 0.3113 0.3033 0.2101 0.2254 0.2838 0.2731 0.2656 0.2564 0.2443 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.13082569 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403770.20128028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76868817 PAW double counting = 61475.25955748 -59853.55815366 entropy T*S EENTRO = -0.00090204 eigenvalues EBANDS = -2590.62176449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85066793 eV energy without entropy = -416.84976588 energy(sigma->0) = -416.85036724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4567 total energy-change (2. order) :-0.8189508E-04 (-0.1155078E-06) number of electron 674.0000010 magnetization -0.0026600 augmentation part 200.2241356 magnetization -0.0005996 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.063395 electrons x Angstroem Tr[quadrupol] -14338.865559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction 4.134125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46165E-03 rms(broyden)= 0.46037E-03 rms(prec ) = 0.55635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0895 12.0976 3.9305 3.9305 2.3014 1.8045 1.8045 1.3931 1.3931 1.0217 1.0217 1.1351 0.9001 0.9001 0.6930 0.6930 0.0209 0.6855 0.6554 0.6554 0.5744 0.5744 0.4273 0.4273 0.4092 0.3744 0.1667 0.1687 0.1841 0.2030 0.3299 0.3145 0.3077 0.2969 0.2322 0.2684 0.2606 0.2450 0.2482 0.2482 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78633434 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403770.21868494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76859633 PAW double counting = 61475.22020092 -59853.51852982 entropy T*S EENTRO = -0.00089879 eigenvalues EBANDS = -2590.26012907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85074982 eV energy without entropy = -416.84985103 energy(sigma->0) = -416.85045022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3379 total energy-change (2. order) : 0.6911578E-05 (-0.3913895E-07) number of electron 674.0000010 magnetization -0.0026600 augmentation part 200.2241356 magnetization -0.0005996 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.063647 electrons x Angstroem Tr[quadrupol] -14338.855043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction 3.960658 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61286631 Ewald energy TEWEN = 353907.42172790 -Hartree energ DENC = -403770.22259359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76860940 PAW double counting = 61475.21636444 -59853.51456599 entropy T*S EENTRO = -0.00089841 eigenvalues EBANDS = -2590.08288628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85074291 eV energy without entropy = -416.84984450 energy(sigma->0) = -416.85044344 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9516 2 -73.9419 3 -73.9459 4 -73.9565 5 -73.9498 6 -73.9539 7 -73.9494 8 -73.9514 9 -73.9619 10 -73.9413 11 -73.9520 12 -73.9396 13 -73.9577 14 -73.9526 15 -73.9565 16 -73.9452 17 -74.4656 18 -74.4777 19 -74.4595 20 -74.4648 21 -74.4643 22 -74.4724 23 -74.4575 24 -74.4784 25 -74.4659 26 -74.4640 27 -74.4702 28 -74.4647 29 -74.4769 30 -74.4733 31 -74.4734 32 -74.4727 33 -74.4792 34 -74.4628 35 -74.4908 36 -74.4691 37 -74.4643 38 -74.4564 39 -74.4673 40 -74.4691 41 -74.4617 42 -74.4608 43 -74.4665 44 -74.4594 45 -74.4498 46 -74.4662 47 -74.4951 48 -74.4578 49 -73.9496 50 -73.9416 51 -73.9856 52 -73.9561 53 -74.0303 54 -73.9183 55 -73.9630 56 -73.9538 57 -73.9536 58 -73.9480 59 -73.9484 60 -73.9557 61 -73.9574 62 -73.9834 63 -73.9295 64 -73.9565 65 -40.5778 66 -39.9087 67 -39.6800 68 -40.2150 69 -76.5397 70 -76.4329 71 -76.5816 72 -75.9836 73 -94.9335 E-fermi : -0.3008 XC(G=0): -5.1223 alpha+bet : -5.3779 Fermi energy: -0.3008009848 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2529 1.00000 2 -21.0102 1.00000 3 -20.8617 1.00000 4 -20.2824 1.00000 5 -12.4554 1.00000 6 -9.8973 1.00000 7 -9.5700 1.00000 8 -8.7319 1.00000 9 -8.5347 1.00000 10 -8.0610 1.00000 11 -8.0567 1.00000 12 -8.0560 1.00000 13 -8.0547 1.00000 14 -8.0526 1.00000 15 -8.0487 1.00000 16 -7.4407 1.00000 17 -7.3770 1.00000 18 -7.1424 1.00000 19 -7.1268 1.00000 20 -7.1234 1.00000 21 -7.1136 1.00000 22 -6.9907 1.00000 23 -6.9840 1.00000 24 -6.9829 1.00000 25 -6.9779 1.00000 26 -6.9656 1.00000 27 -6.9639 1.00000 28 -6.9630 1.00000 29 -6.9606 1.00000 30 -6.9429 1.00000 31 -6.8077 1.00000 32 -6.5233 1.00000 33 -6.5213 1.00000 34 -6.5204 1.00000 35 -6.2604 1.00000 36 -6.2288 1.00000 37 -6.2223 1.00000 38 -6.2206 1.00000 39 -6.2164 1.00000 40 -6.2155 1.00000 41 -6.2134 1.00000 42 -6.2123 1.00000 43 -6.2096 1.00000 44 -6.2089 1.00000 45 -6.2080 1.00000 46 -6.2046 1.00000 47 -6.2040 1.00000 48 -6.1994 1.00000 49 -6.1989 1.00000 50 -6.1489 1.00000 51 -6.1227 1.00000 52 -6.1140 1.00000 53 -6.1023 1.00000 54 -6.0555 1.00000 55 -6.0545 1.00000 56 -6.0506 1.00000 57 -6.0487 1.00000 58 -6.0467 1.00000 59 -6.0439 1.00000 60 -5.9195 1.00000 61 -5.8620 1.00000 62 -5.8585 1.00000 63 -5.8563 1.00000 64 -5.8541 1.00000 65 -5.8470 1.00000 66 -5.7368 1.00000 67 -5.7333 1.00000 68 -5.7306 1.00000 69 -5.7290 1.00000 70 -5.7246 1.00000 71 -5.7239 1.00000 72 -5.5339 1.00000 73 -5.3864 1.00000 74 -5.3831 1.00000 75 -5.3808 1.00000 76 -5.3799 1.00000 77 -5.3778 1.00000 78 -5.3643 1.00000 79 -5.2909 1.00000 80 -5.2856 1.00000 81 -5.2540 1.00000 82 -5.2332 1.00000 83 -5.2258 1.00000 84 -5.2195 1.00000 85 -5.2177 1.00000 86 -5.2166 1.00000 87 -5.2072 1.00000 88 -5.1824 1.00000 89 -5.1789 1.00000 90 -5.1769 1.00000 91 -5.1750 1.00000 92 -5.1745 1.00000 93 -5.1620 1.00000 94 -4.7837 1.00000 95 -4.7810 1.00000 96 -4.7749 1.00000 97 -4.7648 1.00000 98 -4.7639 1.00000 99 -4.7603 1.00000 100 -4.7183 1.00000 101 -4.7175 1.00000 102 -4.7139 1.00000 103 -4.7113 1.00000 104 -4.7104 1.00000 105 -4.7065 1.00000 106 -4.7060 1.00000 107 -4.7051 1.00000 108 -4.7036 1.00000 109 -4.7021 1.00000 110 -4.6975 1.00000 111 -4.6788 1.00000 112 -4.5841 1.00000 113 -4.5797 1.00000 114 -4.5762 1.00000 115 -4.5738 1.00000 116 -4.5724 1.00000 117 -4.5698 1.00000 118 -4.3415 1.00000 119 -4.3124 1.00000 120 -4.2914 1.00000 121 -4.2896 1.00000 122 -4.2841 1.00000 123 -4.2778 1.00000 124 -4.2756 1.00000 125 -4.2707 1.00000 126 -4.2663 1.00000 127 -4.2068 1.00000 128 -4.2037 1.00000 129 -4.1979 1.00000 130 -4.1615 1.00000 131 -4.1463 1.00000 132 -4.1390 1.00000 133 -4.1264 1.00000 134 -4.1256 1.00000 135 -4.1238 1.00000 136 -4.1200 1.00000 137 -4.1059 1.00000 138 -3.9935 1.00000 139 -3.9845 1.00000 140 -3.9828 1.00000 141 -3.9800 1.00000 142 -3.9780 1.00000 143 -3.9709 1.00000 144 -3.9649 1.00000 145 -3.9622 1.00000 146 -3.9621 1.00000 147 -3.8513 1.00000 148 -3.8490 1.00000 149 -3.8207 1.00000 150 -3.7561 1.00000 151 -3.7514 1.00000 152 -3.7476 1.00000 153 -3.7444 1.00000 154 -3.7406 1.00000 155 -3.7279 1.00000 156 -3.6581 1.00000 157 -3.6501 1.00000 158 -3.6459 1.00000 159 -3.5259 1.00000 160 -3.4984 1.00000 161 -3.4963 1.00000 162 -3.4919 1.00000 163 -3.4894 1.00000 164 -3.4873 1.00000 165 -3.4825 1.00000 166 -3.4073 1.00000 167 -3.3905 1.00000 168 -3.3898 1.00000 169 -3.3800 1.00000 170 -3.3772 1.00000 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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) -37.71904 E6 (eV) : -19.9449 E8 (eV) : -17.7742 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389380.38029388841.63663************ -349.99184 -216.06258 -36.12734 Hartree399616.38148399206.79089************ -241.28797 -171.93430 10.88376 E(xc) -2991.11249 -2991.43640 -3009.34029 -0.43762 -0.20655 -0.23875 Local ************************807220.02735 569.46168 385.59938 17.97762 n-local 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-.182E+02 -.987E-04 0.250E-04 -.690E-02 ----------------------------------------------------------------------------------------------- -.610E+02 -.167E+02 0.174E+02 0.142E-12 0.341E-12 -.102E-10 0.610E+02 0.167E+02 -.189E+02 0.151E-04 -.240E-03 0.153E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00090 6.36594 0.02063 0.001218 -0.002814 -0.003147 9.61791 8.76681 0.01679 0.001495 -0.001139 0.005829 8.23173 6.36686 0.02200 -0.000198 -0.001860 -0.011684 6.84380 8.76695 0.02907 0.001357 -0.001327 -0.004312 12.38559 3.96449 0.02131 0.003819 -0.000675 -0.001207 11.00278 1.56227 0.03135 0.001339 -0.000132 -0.000155 9.61714 3.96463 0.02437 -0.000184 -0.001459 -0.009489 2.68746 1.56478 0.01954 0.000010 0.001285 -0.006972 15.15936 8.76648 0.03380 0.003732 -0.001417 0.002478 13.77114 6.36771 0.01774 0.004112 -0.002198 -0.000896 12.38620 8.76622 0.02383 0.002819 0.000293 0.006135 5.45832 6.36662 0.01853 0.003287 -0.003159 -0.005442 8.23014 1.56264 0.02752 0.001246 0.002291 -0.002439 6.84626 3.96377 0.02212 -0.000183 0.001654 -0.002560 5.45925 1.56311 0.02522 0.001095 -0.000978 -0.006122 4.07240 3.96404 0.01602 0.002190 0.001468 -0.008230 12.38648 7.16072 2.31796 0.002529 -0.003060 -0.006860 11.00187 4.75690 2.31921 0.000263 -0.003726 -0.011869 9.61702 7.16394 2.31570 -0.004360 -0.001969 -0.006987 13.77222 4.75963 2.30674 0.003601 -0.002675 -0.002417 11.00215 9.56025 2.32396 0.000335 0.001377 -0.002854 4.07453 2.35971 2.31634 -0.008762 -0.001541 -0.021477 8.23350 9.56461 2.31555 -0.005540 -0.001451 -0.006580 12.39063 2.35546 2.32140 0.001009 0.003347 -0.000919 8.23086 4.75994 2.31500 -0.005823 0.002172 -0.001237 6.84217 7.16049 2.31758 0.002918 -0.001250 0.001588 5.45750 4.75823 2.30828 0.000364 0.003013 -0.006795 15.15964 7.15822 2.31972 0.003658 -0.000095 -0.001889 9.61842 2.35421 2.32291 0.001207 0.003132 -0.003431 13.77218 9.55977 2.32770 0.004435 -0.001938 -0.003129 6.84463 2.35798 2.32203 -0.001710 0.000309 -0.010472 16.54604 9.55255 2.33779 0.001632 -0.002865 -0.002163 5.45967 3.15003 4.57090 -0.001368 -0.002610 -0.020250 4.06757 5.55056 4.55463 0.005639 0.004524 0.012992 2.67978 3.15004 4.56913 -0.005474 0.000608 -0.004438 12.38204 5.54920 4.56825 -0.000191 -0.001020 -0.009374 6.84547 0.75484 4.58657 0.002027 0.003507 -0.006769 11.00053 7.95507 4.58121 0.000817 -0.001518 -0.009196 4.07103 0.75677 4.58100 -0.001770 -0.006582 -0.006881 13.77232 7.96020 4.57813 -0.001125 -0.003659 0.000105 9.61914 5.55151 4.56906 -0.022239 0.005651 0.021301 8.23989 3.14959 4.57277 -0.009825 0.005974 0.005126 6.84296 5.55356 4.56158 0.002321 0.000064 0.034886 11.00165 3.14493 4.58186 -0.013837 0.014479 0.006807 8.22933 7.96722 4.56661 0.002513 -0.042180 0.034784 1.29762 0.75169 4.58710 -0.003522 -0.002820 -0.011483 5.45790 7.94482 4.59890 -0.000621 -0.016455 0.016217 9.61754 0.74972 4.59215 -0.003132 0.000960 -0.004836 6.84976 3.93302 6.84795 0.002702 -0.010679 -0.002682 5.45422 1.54124 6.88365 0.014043 0.014017 -0.021992 4.04862 3.93017 6.83342 0.021426 -0.022867 -0.028546 8.22917 1.54474 6.89063 -0.003821 0.007206 -0.015391 5.45133 6.33839 6.86562 0.000689 -0.022497 0.020387 15.15135 8.75116 6.89411 -0.000445 -0.001413 -0.014365 13.75086 6.35506 6.84093 -0.006011 -0.004679 -0.008457 12.38229 8.75241 6.88644 -0.005022 0.007000 -0.017836 2.67707 1.54160 6.88349 0.001348 -0.005390 -0.021156 12.37550 3.94657 6.87690 -0.011796 -0.002353 -0.020249 10.99636 1.54610 6.89377 -0.009884 0.009388 -0.027678 9.61814 3.94632 6.88463 -0.030601 0.010636 0.035597 9.61384 8.75311 6.88050 -0.013712 -0.026423 -0.024286 8.24063 6.35855 6.84322 -0.011214 -0.028677 0.019830 6.84538 8.75337 6.88740 0.004109 -0.029074 -0.023509 10.99917 6.35180 6.87855 -0.020987 -0.011931 -0.021680 8.40826 3.47364 9.62621 0.199311 -0.808314 -1.111353 8.16808 5.29009 8.84005 0.443303 -0.389956 0.376539 5.51833 4.87884 9.61518 0.125509 -0.018174 0.270990 4.72958 6.20551 9.59754 -0.100548 0.219297 0.223642 7.75248 5.40451 9.75821 -0.632029 1.112873 0.324957 4.75801 5.32631 9.18762 -0.115924 0.091160 -0.250483 8.59427 3.27322 10.55589 -0.825913 0.337323 1.007410 6.32190 4.46792 11.40137 0.127344 -0.763839 0.036843 7.75969 4.59900 11.19689 0.874999 0.395831 -0.629815 ----------------------------------------------------------------------------------- total drift: -0.000206 -0.000129 0.009702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5697863329 eV energy without entropy= -454.5688879273 energy(sigma->0) = -454.56948686 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.197 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.272 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.792 52 0.375 0.215 7.202 7.792 53 0.360 0.216 7.202 7.778 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.206 7.800 61 0.376 0.215 7.202 7.792 62 0.380 0.223 7.212 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.215 7.202 7.792 65 1.188 0.685 0.381 2.253 66 1.100 0.654 0.319 2.073 67 1.157 0.654 0.352 2.164 68 1.182 0.634 0.357 2.172 69 0.149 0.639 0.000 0.788 70 0.147 0.640 0.000 0.787 71 0.152 0.629 0.000 0.781 72 0.154 0.626 0.000 0.780 73 0.526 0.663 0.097 1.286 -------------------------------------------------- tot 29.44 21.43 462.34 513.20 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 -0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 0.000 0.000 -0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 0.000 69 -0.000 -0.000 0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 4949.693 User time (sec): 4368.380 System time (sec): 581.312 Elapsed time (sec): 4951.993 Maximum memory used (kb): 213848. Average memory used (kb): N/A Minor page faults: 179353 Major page faults: 0 Voluntary context switches: 2931