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 2024.09.27 17:56:25 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 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 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 5 2.77 8 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 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 2.78 26 2.80 27 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 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 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 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 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- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.80 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 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 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 39 2.77 20 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.245 0.080- 35 2.76 23 2.77 44 2.77 22 2.77 20 2.77 29 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 31 2.77 42 2.77 27 2.77 26 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 2.78 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 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 20 2.77 27 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 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 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 21 2.77 29 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 47 2.77 29 2.77 30 2.77 23 2.78 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 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.76 22 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 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 48 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 17 2.77 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 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 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.80 49 2.80 44 0.829 0.328 0.158- 46 2.76 42 2.76 35 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78 18 2.78 58 2.80 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 34 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 47 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.75 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 60 2.78 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 43 2.80 34 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 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 2.77 51 2.79 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 59 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 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 0.663 0.235- 66 2.18 61 2.75 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79 43 2.79 49 2.81 63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.566 0.376 0.330- 71 1.17 66 1.95 66 0.457 0.560 0.302- 69 0.96 65 1.95 62 2.18 49 2.75 67 0.246 0.506 0.330- 70 0.97 68 1.55 68 0.104 0.644 0.329- 70 0.97 67 1.55 69 0.428 0.536 0.330- 66 0.96 70 0.152 0.550 0.317- 68 0.97 67 0.97 71 0.605 0.349 0.367- 65 1.17 72 0.332 0.476 0.393- 73 0.468 0.464 0.393- 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660758440 0.663045850 0.000701160 0.410992570 0.913065770 0.000543770 0.410949680 0.663135000 0.000734040 0.160774650 0.913099100 0.000952940 0.910724660 0.412924200 0.000736970 0.911104870 0.162723500 0.001060680 0.661014330 0.412926710 0.000822620 0.160989590 0.162990840 0.000709410 0.910813480 0.913039150 0.001101450 0.910528930 0.663201430 0.000590920 0.660735810 0.912990460 0.000783130 0.160783370 0.663109420 0.000606440 0.661004250 0.162722620 0.000929880 0.411136330 0.412810230 0.000733160 0.411028600 0.162805620 0.000888020 0.160929230 0.412845840 0.000588470 0.744351180 0.745848250 0.079782110 0.744694940 0.495499280 0.079811230 0.494441760 0.746164370 0.079682440 0.994375180 0.495759980 0.079414150 0.494569960 0.995741370 0.079973320 0.244759220 0.245892670 0.079834650 0.244616500 0.996252310 0.079682250 0.995016660 0.245447670 0.079914440 0.494637560 0.495743530 0.079621150 0.244296860 0.745833270 0.079674760 0.244546180 0.495574780 0.079416810 0.994541380 0.745617370 0.079775080 0.744964480 0.245263280 0.079926180 0.744377360 0.995715850 0.080097570 0.494605530 0.245655320 0.079934180 0.994898570 0.995106180 0.080391220 0.328449330 0.328274820 0.157445970 0.077813250 0.578228610 0.156741690 0.077807790 0.328220040 0.157381020 0.827901610 0.578057350 0.157276970 0.578113130 0.078690830 0.157898600 0.577969970 0.828652010 0.157706530 0.327835360 0.078977740 0.157726580 0.827712870 0.829212790 0.157557210 0.578666480 0.578324280 0.157207780 0.579290440 0.328081050 0.157339770 0.328099180 0.578615390 0.156849190 0.828864610 0.327511790 0.157650960 0.327248020 0.830173750 0.157086220 0.077940390 0.078543860 0.157903810 0.078378270 0.827977980 0.158098440 0.828448520 0.078242310 0.158047490 0.412709820 0.409921780 0.235527240 0.411659430 0.160579560 0.237008440 0.160158320 0.410095650 0.235426900 0.661877290 0.160990890 0.237136650 0.161449980 0.660999560 0.235877770 0.910938230 0.911626310 0.237269260 0.909418160 0.662169030 0.235483160 0.661136820 0.911707630 0.237060240 0.161189170 0.160825640 0.237006090 0.910821930 0.411244930 0.236752000 0.911450040 0.161155990 0.237305530 0.662530240 0.411077190 0.236682880 0.411328860 0.912035530 0.236872600 0.411978150 0.663300650 0.235100330 0.161487650 0.912016680 0.237058130 0.661423950 0.661793510 0.236809810 0.565531240 0.375721680 0.329547130 0.456591720 0.559964230 0.302043340 0.245941200 0.506407610 0.329734840 0.103839040 0.643984810 0.329122360 0.428336790 0.536086150 0.330061840 0.151723930 0.549810650 0.317471420 0.604531720 0.348517970 0.367435820 0.331961960 0.476175510 0.393251070 0.467647170 0.463774470 0.393403750 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 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 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 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 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) 0.66075844 0.66304585 0.00070116 0.41099257 0.91306577 0.00054377 0.41094968 0.66313500 0.00073404 0.16077465 0.91309910 0.00095294 0.91072466 0.41292420 0.00073697 0.91110487 0.16272350 0.00106068 0.66101433 0.41292671 0.00082262 0.16098959 0.16299084 0.00070941 0.91081348 0.91303915 0.00110145 0.91052893 0.66320143 0.00059092 0.66073581 0.91299046 0.00078313 0.16078337 0.66310942 0.00060644 0.66100425 0.16272262 0.00092988 0.41113633 0.41281023 0.00073316 0.41102860 0.16280562 0.00088802 0.16092923 0.41284584 0.00058847 0.74435118 0.74584825 0.07978211 0.74469494 0.49549928 0.07981123 0.49444176 0.74616437 0.07968244 0.99437518 0.49575998 0.07941415 0.49456996 0.99574137 0.07997332 0.24475922 0.24589267 0.07983465 0.24461650 0.99625231 0.07968225 0.99501666 0.24544767 0.07991444 0.49463756 0.49574353 0.07962115 0.24429686 0.74583327 0.07967476 0.24454618 0.49557478 0.07941681 0.99454138 0.74561737 0.07977508 0.74496448 0.24526328 0.07992618 0.74437736 0.99571585 0.08009757 0.49460553 0.24565532 0.07993418 0.99489857 0.99510618 0.08039122 0.32844933 0.32827482 0.15744597 0.07781325 0.57822861 0.15674169 0.07780779 0.32822004 0.15738102 0.82790161 0.57805735 0.15727697 0.57811313 0.07869083 0.15789860 0.57796997 0.82865201 0.15770653 0.32783536 0.07897774 0.15772658 0.82771287 0.82921279 0.15755721 0.57866648 0.57832428 0.15720778 0.57929044 0.32808105 0.15733977 0.32809918 0.57861539 0.15684919 0.82886461 0.32751179 0.15765096 0.32724802 0.83017375 0.15708622 0.07794039 0.07854386 0.15790381 0.07837827 0.82797798 0.15809844 0.82844852 0.07824231 0.15804749 0.41270982 0.40992178 0.23552724 0.41165943 0.16057956 0.23700844 0.16015832 0.41009565 0.23542690 0.66187729 0.16099089 0.23713665 0.16144998 0.66099956 0.23587777 0.91093823 0.91162631 0.23726926 0.90941816 0.66216903 0.23548316 0.66113682 0.91170763 0.23706024 0.16118917 0.16082564 0.23700609 0.91082193 0.41124493 0.23675200 0.91145004 0.16115599 0.23730553 0.66253024 0.41107719 0.23668288 0.41132886 0.91203553 0.23687260 0.41197815 0.66330065 0.23510033 0.16148765 0.91201668 0.23705813 0.66142395 0.66179351 0.23680981 0.56553124 0.37572168 0.32954713 0.45659172 0.55996423 0.30204334 0.24594120 0.50640761 0.32973484 0.10383904 0.64398481 0.32912236 0.42833679 0.53608615 0.33006184 0.15172393 0.54981065 0.31747142 0.60453172 0.34851797 0.36743582 0.33196196 0.47617551 0.39325107 0.46764717 0.46377447 0.39340375 position of ions in cartesian coordinates (Angst): 11.00132294 6.36625881 0.02037039 9.61816669 8.76683415 0.01579783 8.23221267 6.36711479 0.02132563 6.84421067 8.76715417 0.02768521 12.38613652 3.96470670 0.02141076 11.00337703 1.56239560 0.03081531 9.61763725 3.96473080 0.02389910 2.68840673 1.56496247 0.02061007 15.15948302 8.76657856 0.03199978 13.77136557 6.36775262 0.01716765 12.38662727 8.76611106 0.02275182 5.45850228 6.36686918 0.01761854 8.23053186 1.56238715 0.02701526 6.84661942 3.96361242 0.02130007 5.45953720 1.56318407 0.02579912 4.07279600 3.96395433 0.01709647 12.38711809 7.16128906 2.31786274 11.00313255 4.75755433 2.31870875 9.61815001 7.16432430 2.31496709 13.77275731 4.76005745 2.30717262 11.00308874 9.56064693 2.32341786 4.07671423 2.36094740 2.31938916 8.23471237 9.56555274 2.31496157 12.39227579 2.35667472 2.32170725 8.23212565 4.75989951 2.31318647 6.84298335 7.16114523 2.31474397 5.45845234 4.75827925 2.30724990 15.15967167 7.15907226 2.31765851 9.61895039 2.35490429 2.32204833 13.77253666 9.56040190 2.32702762 6.84541927 2.35866848 2.32228074 16.54666032 9.55454813 2.33555886 5.46125927 3.15194261 4.57418522 4.06808850 5.55188300 4.55372418 2.68211818 3.15141664 4.57229826 12.38329295 5.55023864 4.56927536 6.84570044 0.75555286 4.58733521 11.00148486 7.95633237 4.58175511 4.07248658 0.75830764 4.58233761 13.77346780 7.96171672 4.57741701 9.62152797 5.55280158 4.56726522 8.24123515 3.15008212 4.57109985 6.84512740 5.55559668 4.55684732 11.00508308 3.14461635 4.58014067 8.23019164 7.97094341 4.56373361 1.29952111 0.75414172 4.58748657 5.45882574 7.94986065 4.59314104 9.61865726 0.75124638 4.59166082 6.84805257 3.93587886 6.84263446 5.45419110 1.54181048 6.88566689 4.04900346 3.93754828 6.83971934 8.23061141 1.54575988 6.88939170 5.45419702 6.34661128 6.85281820 15.15303411 8.75301313 6.89324434 13.75332751 6.35783999 6.84135383 12.38396192 8.75379392 6.88717180 2.67861678 1.54417322 6.88559862 12.37790600 3.94858313 6.87821669 10.99851448 1.54734509 6.89429807 9.62419127 3.94697257 6.87620859 9.61618402 8.75694227 6.88172041 8.24453349 6.36870528 6.83023169 6.84611529 8.75676128 6.88711050 11.00175910 6.35423442 6.87989621 8.35278169 3.60750536 9.57413905 8.16631944 5.37651689 8.77508761 5.53397003 4.86229106 9.57959248 4.72114995 6.18324354 9.56179846 7.72069297 5.14725064 9.58909262 4.72999522 5.27902693 9.22331055 8.63437369 3.34630795 10.67489689 6.32008339 4.57201645 11.42489218 7.75566706 4.45294742 11.42932790 -------------------------------------------------------------------------------------------------------- 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 4617 (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 : 8992 total energy-change (2. order) : 0.4225210E+04 (-0.2538337E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14369.744850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961781 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -404125.72755344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57332084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00350974 eigenvalues EBANDS = 2476.32910114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.20962450 eV energy without entropy = 4225.21313423 energy(sigma->0) = 4225.21079441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4327004E+04 (-0.3925757E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14369.744850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961781 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -404125.72755344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57332084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00070423 eigenvalues EBANDS = -1850.67868103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.79394371 eV energy without entropy = -101.79464794 energy(sigma->0) = -101.79417846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3238500E+03 (-0.3027206E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14369.744850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961781 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -404125.72755344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57332084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00903869 eigenvalues EBANDS = -2174.53703440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.64396262 eV energy without entropy = -425.65300131 energy(sigma->0) = -425.64697551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8657884E+01 (-0.8547887E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14369.744850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961781 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -404125.72755344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57332084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01046491 eigenvalues EBANDS = -2183.19634451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.30184651 eV energy without entropy = -434.31231142 energy(sigma->0) = -434.30533482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.2892505E+00 (-0.2884970E+00) number of electron 674.0000010 magnetization 69.8653696 augmentation part 188.2832993 magnetization 53.6700419 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14369.744850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98408E+01 rms(broyden)= 0.98403E+01 rms(prec ) = 0.99187E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961781 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -404125.72755344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.57332084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01048832 eigenvalues EBANDS = -2183.48561840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.59109699 eV energy without entropy = -434.60158531 energy(sigma->0) = -434.59459309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9693 total energy-change (2. order) : 0.4640589E+02 (-0.1088065E+02) number of electron 674.0000010 magnetization 67.6119601 augmentation part 199.9303895 magnetization 50.2795755 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.867272 electrons x Angstroem Tr[quadrupol] -14356.895137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022004 eV added-field ion interaction 7.354628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76462E+01 rms(broyden)= 0.76453E+01 rms(prec ) = 0.83253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7899 0.7899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.98493850 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403290.00725265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36786299 PAW double counting = 51953.79599046 -50245.67179420 entropy T*S EENTRO = -0.00203005 eigenvalues EBANDS = -2895.17964651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.18520731 eV energy without entropy = -388.18317726 energy(sigma->0) = -388.18453063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.4137118E+03 (-0.4143409E+02) number of electron 674.0000009 magnetization 66.2894604 augmentation part 181.5954434 magnetization 47.0175591 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.669146 electrons x Angstroem Tr[quadrupol] -14375.434814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.301183 eV added-field ion interaction -116.250058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15125E+02 rms(broyden)= 0.15124E+02 rms(prec ) = 0.20464E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5287 0.9280 0.1294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1236.10107335 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -404084.65205572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.12513641 PAW double counting = 55167.28897726 -53485.37764069 entropy T*S EENTRO = 0.00747076 eigenvalues EBANDS = -2352.91664828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -801.89696272 eV energy without entropy = -801.90443348 energy(sigma->0) = -801.89945298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9991 total energy-change (2. order) : 0.3176675E+03 (-0.1003593E+02) number of electron 674.0000010 magnetization 62.9459951 augmentation part 194.9707098 magnetization 52.5950006 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.135637 electrons x Angstroem Tr[quadrupol] -14373.948679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.037729 eV added-field ion interaction 29.960209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86112E+01 rms(broyden)= 0.86108E+01 rms(prec ) = 0.96947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5961 1.3100 0.3328 0.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.57479416 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403921.82196816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.08702952 PAW double counting = 56879.39256412 -55219.21577701 entropy T*S EENTRO = 0.01239120 eigenvalues EBANDS = -2322.78523026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.22947225 eV energy without entropy = -484.24186345 energy(sigma->0) = -484.23360265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) : 0.6066080E+02 (-0.7463890E+01) number of electron 674.0000010 magnetization 59.8649128 augmentation part 200.1518985 magnetization 51.1506555 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.742000 electrons x Angstroem Tr[quadrupol] -14350.436787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016107 eV added-field ion interaction -24.003028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61587E+01 rms(broyden)= 0.61585E+01 rms(prec ) = 0.84221E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 1.7460 0.6450 0.3276 0.1156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.63318016 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403189.33903478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.53798113 PAW double counting = 60029.48318074 -58404.37655794 entropy T*S EENTRO = -0.00342709 eigenvalues EBANDS = -2912.03071919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.56867280 eV energy without entropy = -423.56524570 energy(sigma->0) = -423.56753043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) : 0.5759655E+02 (-0.3025229E+01) number of electron 674.0000010 magnetization 57.6766232 augmentation part 200.0598870 magnetization 42.8095161 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.176880 electrons x Angstroem Tr[quadrupol] -14378.063205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040519 eV added-field ion interaction -24.025588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23140E+01 rms(broyden)= 0.23138E+01 rms(prec ) = 0.25643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 1.9586 0.6160 0.6160 0.3137 0.1166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.58620729 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403833.92360863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.36595136 PAW double counting = 60957.63377946 -59331.44628410 entropy T*S EENTRO = -0.03159128 eigenvalues EBANDS = -2216.68330278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.97212452 eV energy without entropy = -365.94053324 energy(sigma->0) = -365.96159409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10206 total energy-change (2. order) :-0.2552237E+01 (-0.1464803E+01) number of electron 674.0000010 magnetization 56.4587739 augmentation part 201.4487777 magnetization 41.4220754 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.080055 electrons x Angstroem Tr[quadrupol] -14372.226637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -2.350865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22444E+01 rms(broyden)= 0.22439E+01 rms(prec ) = 0.23869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6880 2.0826 0.5721 0.5721 0.1167 0.3051 0.4795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.30126195 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403677.29213623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.44138248 PAW double counting = 61620.32094611 -60001.00332257 entropy T*S EENTRO = 0.00023286 eigenvalues EBANDS = -2387.81945049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.52436172 eV energy without entropy = -368.52459458 energy(sigma->0) = -368.52443934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10249 total energy-change (2. order) :-0.2579261E+00 (-0.4055958E+00) number of electron 674.0000010 magnetization 54.7542429 augmentation part 201.3123149 magnetization 37.7884129 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.392906 electrons x Angstroem Tr[quadrupol] -14372.566364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004516 eV added-field ion interaction 15.054702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16216E+01 rms(broyden)= 0.16215E+01 rms(prec ) = 0.19442E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6829 2.1365 0.6720 0.6720 0.5856 0.1167 0.3215 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.70250057 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403687.52239439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.98435014 PAW double counting = 61846.70019623 -60228.48969457 entropy T*S EENTRO = 0.00304038 eigenvalues EBANDS = -2393.68701032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.78228779 eV energy without entropy = -368.78532817 energy(sigma->0) = -368.78330125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.4425088E+01 (-0.2579740E+00) number of electron 674.0000010 magnetization 53.4429625 augmentation part 200.9789053 magnetization 37.6428709 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.420562 electrons x Angstroem Tr[quadrupol] -14368.919607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005174 eV added-field ion interaction 12.349999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13711E+01 rms(broyden)= 0.13710E+01 rms(prec ) = 0.14638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 2.0119 0.8294 0.8294 0.5592 0.5592 0.1167 0.2833 0.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99713911 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403650.01539197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.64478590 PAW double counting = 61982.17623151 -60364.18909487 entropy T*S EENTRO = -0.00277027 eigenvalues EBANDS = -2429.34499925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.20737565 eV energy without entropy = -373.20460539 energy(sigma->0) = -373.20645223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10227 total energy-change (2. order) :-0.4049530E+01 (-0.1995253E+00) number of electron 674.0000010 magnetization 52.1947496 augmentation part 200.7420931 magnetization 35.9821937 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.283706 electrons x Angstroem Tr[quadrupol] -14368.022733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002355 eV added-field ion interaction 5.791766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12660E+01 rms(broyden)= 0.12659E+01 rms(prec ) = 0.13910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6582 1.8797 0.9729 0.9729 0.5883 0.5883 0.1167 0.2928 0.2562 0.2562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.44172551 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403643.74336863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.08149583 PAW double counting = 61806.64539571 -60185.90283539 entropy T*S EENTRO = -0.00095328 eigenvalues EBANDS = -2433.30508957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.25690564 eV energy without entropy = -377.25595236 energy(sigma->0) = -377.25658788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) :-0.3049240E+01 (-0.1203949E+00) number of electron 674.0000010 magnetization 49.5079857 augmentation part 200.5295801 magnetization 33.7579226 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.199723 electrons x Angstroem Tr[quadrupol] -14368.983825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001167 eV added-field ion interaction 8.844453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10193E+01 rms(broyden)= 0.10192E+01 rms(prec ) = 0.10963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6880 1.5134 1.5134 1.2085 0.5719 0.5719 0.5396 0.1167 0.3165 0.3165 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.49560040 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403665.84277192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.02343703 PAW double counting = 61641.69425641 -60018.61332794 entropy T*S EENTRO = 0.00007734 eigenvalues EBANDS = -2417.59014089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.30614540 eV energy without entropy = -380.30622274 energy(sigma->0) = -380.30617118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.5687148E+01 (-0.1787892E+00) number of electron 674.0000010 magnetization 47.6197995 augmentation part 200.3613765 magnetization 32.4118421 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.418514 electrons x Angstroem Tr[quadrupol] -14368.784098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005124 eV added-field ion interaction 11.041185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85710E+00 rms(broyden)= 0.85706E+00 rms(prec ) = 0.89398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6993 1.7706 1.7706 0.9267 0.5948 0.5948 0.7169 0.1167 0.3827 0.3032 0.3032 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.68837587 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403675.15748634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.08531907 PAW double counting = 61681.64847209 -60058.96502985 entropy T*S EENTRO = -0.00221705 eigenvalues EBANDS = -2411.81745182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.99329386 eV energy without entropy = -385.99107681 energy(sigma->0) = -385.99255484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10415 total energy-change (2. order) :-0.3388092E+01 (-0.7190584E-01) number of electron 674.0000010 magnetization 45.3617960 augmentation part 200.3486669 magnetization 30.4569658 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.457928 electrons x Angstroem Tr[quadrupol] -14368.770161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006135 eV added-field ion interaction 21.644964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63033E+00 rms(broyden)= 0.63031E+00 rms(prec ) = 0.64605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 1.8983 1.8983 0.8943 0.8943 0.6154 0.6154 0.5295 0.1167 0.3109 0.2892 0.2892 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.29114356 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403666.40032737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.34461863 PAW double counting = 61713.55916982 -60091.56753701 entropy T*S EENTRO = -0.00216709 eigenvalues EBANDS = -2431.13301100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.38138628 eV energy without entropy = -389.37921919 energy(sigma->0) = -389.38066392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10777 total energy-change (2. order) :-0.3469521E+01 (-0.6141939E-01) number of electron 674.0000010 magnetization 42.0610413 augmentation part 200.3912430 magnetization 27.9808450 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.432448 electrons x Angstroem Tr[quadrupol] -14368.565223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005471 eV added-field ion interaction 24.311333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62270E+00 rms(broyden)= 0.62269E+00 rms(prec ) = 0.65694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7674 2.1044 2.1044 1.0930 1.0930 0.5913 0.5913 0.5998 0.5998 0.1167 0.3103 0.3103 0.2522 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.95817637 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403656.93363738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.86963763 PAW double counting = 61675.66323264 -60053.80668607 entropy T*S EENTRO = -0.01356990 eigenvalues EBANDS = -2444.11478430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.85090684 eV energy without entropy = -392.83733694 energy(sigma->0) = -392.84638354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.3699965E+01 (-0.1181193E+00) number of electron 674.0000010 magnetization 38.4764849 augmentation part 200.3794249 magnetization 25.7823993 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.420983 electrons x Angstroem Tr[quadrupol] -14368.907119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005185 eV added-field ion interaction 23.666807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65838E+00 rms(broyden)= 0.65837E+00 rms(prec ) = 0.69319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8067 2.8685 1.9652 1.2856 1.2856 0.5882 0.5882 0.6265 0.6265 0.1167 0.3143 0.3143 0.2083 0.2571 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.31393679 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403664.62672022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.58105055 PAW double counting = 61613.57762484 -59991.46946377 entropy T*S EENTRO = -0.01677242 eigenvalues EBANDS = -2437.43725181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.55087186 eV energy without entropy = -396.53409944 energy(sigma->0) = -396.54528105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11911 total energy-change (2. order) :-0.3230346E+01 (-0.1100351E+00) number of electron 674.0000010 magnetization 35.8691663 augmentation part 200.3316465 magnetization 24.4154370 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.398402 electrons x Angstroem Tr[quadrupol] -14369.661228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004643 eV added-field ion interaction 22.397364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54803E+00 rms(broyden)= 0.54802E+00 rms(prec ) = 0.56432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8309 3.3202 2.0938 1.3856 1.3856 0.5945 0.5945 0.6277 0.6277 0.1167 0.4277 0.3033 0.3033 0.2628 0.2089 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.04503548 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403681.29177938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.45961294 PAW double counting = 61542.03182661 -59919.44626407 entropy T*S EENTRO = -0.01542810 eigenvalues EBANDS = -2421.09094592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.78121827 eV energy without entropy = -399.76579017 energy(sigma->0) = -399.77607557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.2626551E+01 (-0.5602993E-01) number of electron 674.0000010 magnetization 30.2152798 augmentation part 200.2344641 magnetization 19.6612210 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.351812 electrons x Angstroem Tr[quadrupol] -14370.408650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003621 eV added-field ion interaction 18.728516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47278E+00 rms(broyden)= 0.47278E+00 rms(prec ) = 0.48212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 4.1756 2.3246 1.4972 1.4972 0.6015 0.6015 0.6871 0.6871 0.5416 0.1167 0.3519 0.3101 0.3101 0.2530 0.2096 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.37720963 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403698.20467169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.47554090 PAW double counting = 61481.16623650 -59858.04228713 entropy T*S EENTRO = -0.01292974 eigenvalues EBANDS = -2401.69359171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.40776906 eV energy without entropy = -402.39483932 energy(sigma->0) = -402.40345915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12975 total energy-change (2. order) :-0.5170679E+01 (-0.1909781E+00) number of electron 674.0000010 magnetization 25.0596798 augmentation part 200.0129810 magnetization 16.7352489 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.153286 electrons x Angstroem Tr[quadrupol] -14372.319197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000687 eV added-field ion interaction 7.702728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45219E+00 rms(broyden)= 0.45217E+00 rms(prec ) = 0.46951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 5.1252 2.4113 1.5564 1.5564 0.7347 0.7347 0.6006 0.6006 0.5169 0.5169 0.1167 0.3063 0.3063 0.2923 0.2594 0.2087 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.35435513 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403734.17118542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.29179079 PAW double counting = 61348.40951401 -59724.23825239 entropy T*S EENTRO = -0.02036780 eigenvalues EBANDS = -2356.73102636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.57844786 eV energy without entropy = -407.55808006 energy(sigma->0) = -407.57165859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12669 total energy-change (2. order) :-0.2759444E+01 (-0.1169089E+00) number of electron 674.0000010 magnetization 23.3052436 augmentation part 199.9515822 magnetization 17.2063134 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.067605 electrons x Angstroem Tr[quadrupol] -14374.172663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -2.590388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49089E+00 rms(broyden)= 0.49088E+00 rms(prec ) = 0.52187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 5.2116 2.4185 1.5669 1.5669 0.7346 0.7346 0.6007 0.6007 0.5096 0.5096 0.1167 0.3081 0.3081 0.2691 0.2691 0.2075 0.1995 0.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06179333 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403760.07596568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03943722 PAW double counting = 61259.18002329 -59634.70653311 entropy T*S EENTRO = -0.02988211 eigenvalues EBANDS = -2321.33348859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.33789147 eV energy without entropy = -410.30800937 energy(sigma->0) = -410.32793077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10877 total energy-change (2. order) :-0.4190444E+00 (-0.1369561E-01) number of electron 674.0000010 magnetization 23.3877827 augmentation part 199.9293246 magnetization 18.1643937 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.148369 electrons x Angstroem Tr[quadrupol] -14374.998063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000644 eV added-field ion interaction -5.242291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48578E+00 rms(broyden)= 0.48578E+00 rms(prec ) = 0.51241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8759 5.1588 2.4046 1.5560 1.5560 0.7478 0.7478 0.5997 0.5997 0.5283 0.5283 0.3028 0.1167 0.3042 0.3042 0.2896 0.2701 0.2232 0.2110 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.40937955 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403770.08429882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72013420 PAW double counting = 61241.69512396 -59617.26707515 entropy T*S EENTRO = -0.02934728 eigenvalues EBANDS = -2308.72757647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75693586 eV energy without entropy = -410.72758857 energy(sigma->0) = -410.74715343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) : 0.6831662E-01 (-0.1330821E-02) number of electron 674.0000010 magnetization 24.1312467 augmentation part 199.9319674 magnetization 18.8624277 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.145250 electrons x Angstroem Tr[quadrupol] -14374.952653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000617 eV added-field ion interaction -5.132074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48455E+00 rms(broyden)= 0.48455E+00 rms(prec ) = 0.51194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8681 5.2178 2.4110 1.5539 1.5539 0.6827 0.7655 0.7655 0.5991 0.5991 0.5231 0.5231 0.1167 0.3059 0.3059 0.2837 0.2837 0.2327 0.2327 0.2058 0.2002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.51962346 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403769.54585891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78476565 PAW double counting = 61242.67628783 -59618.25411982 entropy T*S EENTRO = -0.02958312 eigenvalues EBANDS = -2309.36645849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.68861923 eV energy without entropy = -410.65903611 energy(sigma->0) = -410.67875819 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) : 0.2214403E+00 (-0.2402999E-02) number of electron 674.0000010 magnetization 25.9559143 augmentation part 199.9496149 magnetization 20.2163397 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.107948 electrons x Angstroem Tr[quadrupol] -14374.623090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -3.814082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48373E+00 rms(broyden)= 0.48373E+00 rms(prec ) = 0.50460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 5.3493 2.4226 1.9617 1.5671 1.5671 0.7997 0.7997 0.5947 0.5947 0.5947 0.5947 0.5094 0.1167 0.3722 0.3083 0.3083 0.2793 0.2574 0.2091 0.1957 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83789200 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403764.70244174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96318986 PAW double counting = 61239.66127524 -59615.17497411 entropy T*S EENTRO = -0.03141802 eigenvalues EBANDS = -2315.54742638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.46717897 eV energy without entropy = -410.43576095 energy(sigma->0) = -410.45670630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12683 total energy-change (2. order) : 0.1194288E+00 (-0.8517940E-02) number of electron 674.0000010 magnetization 30.0685073 augmentation part 199.9224672 magnetization 23.3341092 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.022366 electrons x Angstroem Tr[quadrupol] -14374.039289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -0.856983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51726E+00 rms(broyden)= 0.51725E+00 rms(prec ) = 0.53072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 5.3620 3.7000 2.4264 1.5585 1.5585 0.8594 0.8594 0.5959 0.5959 0.6232 0.6232 0.4757 0.4471 0.1167 0.3058 0.3058 0.2977 0.2613 0.2416 0.2096 0.1950 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79531671 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403758.01590060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14961197 PAW double counting = 61233.29818126 -59608.62153271 entropy T*S EENTRO = -0.02767306 eigenvalues EBANDS = -2325.45247788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34775014 eV energy without entropy = -410.32007708 energy(sigma->0) = -410.33852578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13863 total energy-change (2. order) : 0.8639214E+00 (-0.1488979E-01) number of electron 674.0000010 magnetization 31.4320050 augmentation part 199.9195757 magnetization 22.7553799 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.119792 electrons x Angstroem Tr[quadrupol] -14372.449306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 4.590006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55483E+00 rms(broyden)= 0.55482E+00 rms(prec ) = 0.57049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 5.3013 4.3531 2.4292 1.5482 1.5482 0.8523 0.8523 0.5954 0.5954 0.6047 0.6047 0.4470 0.4470 0.1167 0.3086 0.3086 0.2935 0.2935 0.2572 0.2572 0.2090 0.1961 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.24190099 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403736.29643745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20234508 PAW double counting = 61244.87910766 -59620.07694492 entropy T*S EENTRO = -0.01189325 eigenvalues EBANDS = -2352.94863100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.48382870 eV energy without entropy = -409.47193546 energy(sigma->0) = -409.47986429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10341 total energy-change (2. order) : 0.2820178E+00 (-0.1292978E-02) number of electron 674.0000010 magnetization 24.3301588 augmentation part 199.9307834 magnetization 15.1619963 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.154913 electrons x Angstroem Tr[quadrupol] -14371.946551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000702 eV added-field ion interaction 5.935713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58090E+00 rms(broyden)= 0.58090E+00 rms(prec ) = 0.59611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 6.4593 2.3667 2.0203 2.0203 1.5916 1.5916 0.9312 0.9312 0.5978 0.5978 0.6339 0.6339 0.5062 0.5062 0.1167 0.3550 0.3095 0.3095 0.3028 0.2537 0.2502 0.2092 0.1949 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.58732588 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403728.97850526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.57657194 PAW double counting = 61251.64315414 -59626.83343066 entropy T*S EENTRO = -0.00959167 eigenvalues EBANDS = -2361.71405949 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20181095 eV energy without entropy = -409.19221928 energy(sigma->0) = -409.19861373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14762 total energy-change (2. order) :-0.1510557E+01 (-0.2349087E-01) number of electron 674.0000010 magnetization 19.2659706 augmentation part 199.8845687 magnetization 13.3363658 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.039669 electrons x Angstroem Tr[quadrupol] -14374.433115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.401630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66852E+00 rms(broyden)= 0.66851E+00 rms(prec ) = 0.69709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0240 7.0763 2.4343 2.4343 2.3672 1.5953 1.5953 0.9520 0.9520 0.5983 0.5983 0.6404 0.6404 0.5183 0.5183 0.1167 0.3741 0.3101 0.3101 0.3072 0.2542 0.2542 0.2092 0.1952 0.1878 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25063888 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403762.19758640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83773100 PAW double counting = 61213.03284658 -59588.36799362 entropy T*S EENTRO = -0.02971437 eigenvalues EBANDS = -2320.76501401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71236777 eV energy without entropy = -410.68265340 energy(sigma->0) = -410.70246298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13921 total energy-change (2. order) :-0.3710421E+00 (-0.1238199E-01) number of electron 674.0000010 magnetization 20.4250621 augmentation part 199.8597748 magnetization 17.0036298 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.170006 electrons x Angstroem Tr[quadrupol] -14376.040060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000846 eV added-field ion interaction -6.006754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68921E+00 rms(broyden)= 0.68920E+00 rms(prec ) = 0.71034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 6.8121 2.3466 1.8995 1.8995 1.6070 1.6070 0.9512 0.9512 0.5979 0.5979 0.6363 0.6363 0.4246 0.5139 0.5139 0.1167 0.3783 0.3096 0.3096 0.3070 0.2532 0.2532 0.2092 0.1951 0.1880 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.64471549 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403782.58482570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36875616 PAW double counting = 61177.14115515 -59552.54665190 entropy T*S EENTRO = -0.01177848 eigenvalues EBANDS = -2295.62150478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.08340988 eV energy without entropy = -411.07163140 energy(sigma->0) = -411.07948372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) : 0.6355396E+00 (-0.6652955E-03) number of electron 674.0000010 magnetization 20.5346096 augmentation part 199.8683596 magnetization 16.5531915 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.149482 electrons x Angstroem Tr[quadrupol] -14375.762783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000654 eV added-field ion interaction -4.835595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68543E+00 rms(broyden)= 0.68543E+00 rms(prec ) = 0.70766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 6.8725 2.3434 2.1594 2.1594 1.6054 1.6054 0.9448 0.9448 0.5978 0.5978 0.6328 0.6328 0.5158 0.5158 0.3119 0.3119 0.1167 0.3730 0.3092 0.3092 0.3058 0.2537 0.2518 0.2092 0.1950 0.1885 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.81606565 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403779.00913175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01897939 PAW double counting = 61188.43970338 -59563.89428553 entropy T*S EENTRO = -0.01916597 eigenvalues EBANDS = -2300.32675962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44787027 eV energy without entropy = -410.42870430 energy(sigma->0) = -410.44148161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) :-0.3503910E-01 (-0.6986280E-04) number of electron 674.0000010 magnetization 19.8345574 augmentation part 199.8666381 magnetization 15.8013941 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.147982 electrons x Angstroem Tr[quadrupol] -14375.746408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000641 eV added-field ion interaction -4.787069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68474E+00 rms(broyden)= 0.68474E+00 rms(prec ) = 0.70683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 6.8562 2.3503 1.9232 1.9232 1.6056 1.6056 0.9462 0.9462 0.7164 0.5979 0.5979 0.6331 0.6331 0.5141 0.5141 0.1167 0.2769 0.2769 0.3719 0.3091 0.3091 0.3052 0.2542 0.2505 0.2093 0.1949 0.1891 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.86460473 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403778.88994228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98710936 PAW double counting = 61188.88956378 -59564.33722781 entropy T*S EENTRO = -0.01974378 eigenvalues EBANDS = -2300.50399755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48290937 eV energy without entropy = -410.46316559 energy(sigma->0) = -410.47632811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.1660829E+00 (-0.1636714E-03) number of electron 674.0000010 magnetization 26.5565483 augmentation part 199.8618810 magnetization 22.8896938 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.153389 electrons x Angstroem Tr[quadrupol] -14375.802992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000688 eV added-field ion interaction -4.961998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69102E+00 rms(broyden)= 0.69102E+00 rms(prec ) = 0.71500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2118 9.2617 7.0774 2.4407 1.6563 1.6563 1.6259 1.6259 0.9283 0.9283 0.7789 0.7789 0.5980 0.5980 0.5845 0.5845 0.5327 0.5327 0.1167 0.3554 0.3086 0.3086 0.3096 0.2787 0.2553 0.2447 0.2093 0.1945 0.1909 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.68962815 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403779.22506763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80794381 PAW double counting = 61195.19553173 -59570.70385714 entropy T*S EENTRO = -0.01530291 eigenvalues EBANDS = -2299.92459248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.64899228 eV energy without entropy = -410.63368938 energy(sigma->0) = -410.64389131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17660 total energy-change (2. order) : 0.1446824E+01 (-0.2207853E-01) number of electron 674.0000010 magnetization 35.5743606 augmentation part 199.9426913 magnetization 27.7760470 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.161257 electrons x Angstroem Tr[quadrupol] -14375.400502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000761 eV added-field ion interaction -5.216529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61167E+00 rms(broyden)= 0.61164E+00 rms(prec ) = 0.64588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4193 15.5307 7.7870 2.3596 1.8135 1.8135 1.4494 1.4494 0.9719 0.9719 0.8001 0.8001 0.5977 0.5977 0.5859 0.5859 0.5324 0.5324 0.4954 0.1167 0.3402 0.3067 0.3067 0.2992 0.2565 0.2565 0.2452 0.2093 0.1945 0.1908 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.43502523 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403775.65523291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.64112894 PAW double counting = 61159.43923888 -59534.75163490 entropy T*S EENTRO = -0.01961059 eigenvalues EBANDS = -2303.81780754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20216871 eV energy without entropy = -409.18255812 energy(sigma->0) = -409.19563185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17915 total energy-change (2. order) :-0.4770393E+00 (-0.6773861E-01) number of electron 674.0000010 magnetization 40.2895015 augmentation part 199.9420700 magnetization 30.2064342 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.321542 electrons x Angstroem Tr[quadrupol] -14376.128376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003025 eV added-field ion interaction -3.686094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10173E+01 rms(broyden)= 0.10173E+01 rms(prec ) = 0.10449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 18.9766 7.4683 2.3555 1.8416 1.8416 1.3969 1.3969 0.9987 0.9987 0.8183 0.8183 0.5977 0.5977 0.6093 0.6093 0.5396 0.5396 0.4639 0.1167 0.3406 0.3064 0.3064 0.3004 0.2612 0.2558 0.2453 0.2093 0.1945 0.1908 0.1819 0.1033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96319589 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403787.98006435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.34191807 PAW double counting = 61184.95593566 -59560.42459039 entropy T*S EENTRO = 0.01150022 eigenvalues EBANDS = -2294.07382728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67920799 eV energy without entropy = -409.69070822 energy(sigma->0) = -409.68304140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16125 total energy-change (2. order) : 0.1821794E+00 (-0.6804888E-02) number of electron 674.0000010 magnetization 29.0241319 augmentation part 199.8564317 magnetization 17.9909874 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.312367 electrons x Angstroem Tr[quadrupol] -14375.948594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002854 eV added-field ion interaction 0.147014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12120E+01 rms(broyden)= 0.12120E+01 rms(prec ) = 0.12324E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 15.2074 7.9548 2.3206 1.8923 1.8923 1.3918 1.3918 0.9182 0.9182 0.8573 0.8573 0.5978 0.5978 0.6146 0.6146 0.2500 0.5519 0.5519 0.4833 0.1167 0.3417 0.3057 0.3057 0.3031 0.2665 0.2560 0.2451 0.2093 0.1944 0.1910 0.1817 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79647460 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403786.65909542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.01715674 PAW double counting = 61209.37411183 -59584.82258671 entropy T*S EENTRO = -0.00498241 eigenvalues EBANDS = -2299.72483139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49702857 eV energy without entropy = -409.49204616 energy(sigma->0) = -409.49536777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17745 total energy-change (2. order) :-0.1814396E+01 (-0.3262920E-01) number of electron 674.0000010 magnetization 22.7741476 augmentation part 199.9039001 magnetization 13.6529428 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.425835 electrons x Angstroem Tr[quadrupol] -14377.853311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005305 eV added-field ion interaction -1.070109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64174E+00 rms(broyden)= 0.64173E+00 rms(prec ) = 0.66907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2847 12.6823 8.9312 2.2063 1.9414 1.9414 1.3485 1.3485 0.9105 0.9105 0.9650 0.9650 0.6666 0.5981 0.5981 0.6533 0.6533 0.5413 0.5413 0.4254 0.4254 0.1167 0.3358 0.3071 0.3071 0.3048 0.2769 0.2557 0.2465 0.2093 0.2164 0.1945 0.1909 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57690025 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403807.62628877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21884868 PAW double counting = 61185.66634854 -59561.06806153 entropy T*S EENTRO = -0.01204588 eigenvalues EBANDS = -2276.59385009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31142462 eV energy without entropy = -411.29937874 energy(sigma->0) = -411.30740933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17531 total energy-change (2. order) :-0.1122021E+01 (-0.1581443E-01) number of electron 674.0000010 magnetization 17.5454234 augmentation part 199.8635748 magnetization 10.5843752 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.518582 electrons x Angstroem Tr[quadrupol] -14379.620947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007867 eV added-field ion interaction -1.303178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50178E+00 rms(broyden)= 0.50176E+00 rms(prec ) = 0.51380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2071 10.8491 8.4087 2.0700 1.9543 1.9543 1.1802 1.3529 1.3529 1.0111 1.0111 0.8858 0.8858 0.7016 0.7016 0.5979 0.5979 0.5616 0.5616 0.4723 0.4723 0.1167 0.3514 0.3514 0.3070 0.3070 0.2965 0.2540 0.2540 0.2443 0.2093 0.1818 0.1909 0.1944 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34126945 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403826.70318561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72341465 PAW double counting = 61216.93523333 -59592.57836192 entropy T*S EENTRO = -0.01990066 eigenvalues EBANDS = -2256.65863940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.43344598 eV energy without entropy = -412.41354532 energy(sigma->0) = -412.42681243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17085 total energy-change (2. order) :-0.7710389E+00 (-0.1182460E-01) number of electron 674.0000010 magnetization 12.4702989 augmentation part 199.8958559 magnetization 8.2588624 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.534908 electrons x Angstroem Tr[quadrupol] -14379.604552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008371 eV added-field ion interaction -25.283577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55132E+00 rms(broyden)= 0.55130E+00 rms(prec ) = 0.55736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 13.3234 3.0828 3.0828 2.1087 2.1087 1.9199 1.2990 1.2990 1.1302 1.1302 0.8221 0.8221 0.7891 0.7891 0.5975 0.5975 0.5794 0.5794 0.5224 0.5224 0.4282 0.1167 0.3471 0.3049 0.3049 0.3079 0.2849 0.2573 0.2530 0.2449 0.2093 0.1818 0.1910 0.1939 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.36036661 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403824.32022998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53929796 PAW double counting = 61236.79392247 -59613.16731300 entropy T*S EENTRO = -0.02943095 eigenvalues EBANDS = -2233.90782221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20448493 eV energy without entropy = -413.17505398 energy(sigma->0) = -413.19467461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16693 total energy-change (2. order) :-0.5195255E+00 (-0.7669822E-02) number of electron 674.0000010 magnetization 7.0559931 augmentation part 199.9235896 magnetization 5.1450565 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.553334 electrons x Angstroem Tr[quadrupol] -14379.377779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008957 eV added-field ion interaction -37.711034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53422E+00 rms(broyden)= 0.53421E+00 rms(prec ) = 0.54013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 17.0192 2.9609 2.9609 2.1734 2.1734 1.8567 1.2418 1.2418 1.1925 1.1925 0.8576 0.8576 0.7994 0.7994 0.5977 0.5977 0.6179 0.6179 0.5241 0.5241 0.4512 0.1167 0.3637 0.3095 0.3095 0.3170 0.3170 0.2894 0.2554 0.2475 0.2447 0.2093 0.1818 0.1946 0.1915 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.93232342 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403813.68760358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71682790 PAW double counting = 61243.73792396 -59620.65980463 entropy T*S EENTRO = -0.00162745 eigenvalues EBANDS = -2231.28877423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.72401043 eV energy without entropy = -413.72238298 energy(sigma->0) = -413.72346795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16200 total energy-change (2. order) :-0.2263957E+00 (-0.7000953E-02) number of electron 674.0000010 magnetization 4.0716700 augmentation part 199.9600793 magnetization 3.1130157 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.580154 electrons x Angstroem Tr[quadrupol] -14379.573358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009847 eV added-field ion interaction -43.000788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28932E+00 rms(broyden)= 0.28932E+00 rms(prec ) = 0.29745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 18.5483 3.0447 3.0447 2.1818 2.1818 1.7594 1.1925 1.1925 1.2001 1.2001 0.8710 0.8710 0.8062 0.8062 0.5977 0.5977 0.6331 0.6331 0.5146 0.5146 0.5037 0.1167 0.3681 0.3226 0.3226 0.3090 0.3090 0.2914 0.2555 0.2463 0.2434 0.2093 0.1945 0.1905 0.1814 0.1873 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.64168035 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403806.87969592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34975993 PAW double counting = 61228.58132818 -59605.70769973 entropy T*S EENTRO = 0.01899927 eigenvalues EBANDS = -2232.48150236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95040609 eV energy without entropy = -413.96940537 energy(sigma->0) = -413.95673918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14745 total energy-change (2. order) :-0.7864101E-02 (-0.2443705E-02) number of electron 674.0000010 magnetization 3.4331167 augmentation part 199.9995032 magnetization 2.7989088 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.573284 electrons x Angstroem Tr[quadrupol] -14379.500319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009615 eV added-field ion interaction -44.202046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15516E+00 rms(broyden)= 0.15516E+00 rms(prec ) = 0.16292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2373 18.6508 3.0694 3.0694 2.1886 2.1886 1.7294 1.1843 1.1843 1.1943 1.1943 0.8727 0.8727 0.8050 0.8050 0.5977 0.5977 0.6322 0.6322 0.5149 0.5149 0.5098 0.1167 0.3614 0.3121 0.3121 0.3151 0.3151 0.2921 0.2554 0.2461 0.2411 0.2093 0.1819 0.1946 0.1906 0.1906 0.1368 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.44065372 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403798.36994513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25783400 PAW double counting = 61223.99924076 -59601.30017867 entropy T*S EENTRO = 0.00601223 eigenvalues EBANDS = -2239.51861128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95827019 eV energy without entropy = -413.96428242 energy(sigma->0) = -413.96027427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.6447217E-01 (-0.1981335E-03) number of electron 674.0000010 magnetization 2.6102665 augmentation part 200.0172222 magnetization 2.1170242 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.556820 electrons x Angstroem Tr[quadrupol] -14379.275907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009070 eV added-field ion interaction -44.593938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14250E+00 rms(broyden)= 0.14250E+00 rms(prec ) = 0.15131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 19.2099 3.2379 3.2379 2.2497 2.2497 1.5727 1.1437 1.1437 1.1206 1.1206 0.9169 0.9169 0.7815 0.7815 0.6416 0.6416 0.5972 0.5972 0.6071 0.6071 0.5193 0.5193 0.5057 0.1167 0.3582 0.3072 0.3072 0.3243 0.3145 0.2871 0.2558 0.2482 0.2449 0.2093 0.1818 0.1946 0.1914 0.1920 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.04930670 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403792.49826052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16333115 PAW double counting = 61228.18991278 -59605.60381490 entropy T*S EENTRO = 0.00274374 eigenvalues EBANDS = -2244.85268549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02274236 eV energy without entropy = -414.02548611 energy(sigma->0) = -414.02365695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12414 total energy-change (2. order) :-0.1819000E+00 (-0.5851410E-03) number of electron 674.0000010 magnetization 1.5497795 augmentation part 200.0546640 magnetization 1.2695871 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.519467 electrons x Angstroem Tr[quadrupol] -14378.734634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007894 eV added-field ion interaction -41.602520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11816E+00 rms(broyden)= 0.11816E+00 rms(prec ) = 0.12544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 20.6300 3.4060 3.4060 2.3196 2.3196 1.4084 1.4084 1.4644 1.1705 1.1705 1.0488 1.0488 0.8249 0.8249 0.7945 0.7945 0.5977 0.5977 0.6206 0.6206 0.5320 0.4901 0.4901 0.1167 0.4029 0.3455 0.3212 0.3073 0.3073 0.2929 0.2739 0.2559 0.2475 0.2464 0.2093 0.1818 0.1947 0.1912 0.1927 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.04190039 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403775.16337477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.91113527 PAW double counting = 61247.03121465 -59624.74129526 entropy T*S EENTRO = -0.00028417 eigenvalues EBANDS = -2264.81066267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20464238 eV energy without entropy = -414.20435821 energy(sigma->0) = -414.20454766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15212 total energy-change (2. order) :-0.3088574E+00 (-0.2236549E-02) number of electron 674.0000010 magnetization 2.1045555 augmentation part 200.1262053 magnetization 2.1216710 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.423972 electrons x Angstroem Tr[quadrupol] -14377.276808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005259 eV added-field ion interaction -33.954593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85862E-01 rms(broyden)= 0.85855E-01 rms(prec ) = 0.93152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 21.0492 3.4218 3.4218 2.4077 2.4077 1.5059 1.5059 1.4907 1.1687 1.1687 1.1023 1.1023 0.8171 0.8171 0.8109 0.8109 0.5977 0.5977 0.6170 0.6170 0.5766 0.4979 0.4979 0.4308 0.1167 0.3822 0.3453 0.3069 0.3069 0.3099 0.2922 0.2677 0.2562 0.2450 0.2450 0.2093 0.1818 0.1947 0.1912 0.1928 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.69246280 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403729.30595454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42803993 PAW double counting = 61273.67396228 -59651.89228809 entropy T*S EENTRO = -0.00100957 eigenvalues EBANDS = -2317.63543677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51349979 eV energy without entropy = -414.51249022 energy(sigma->0) = -414.51316327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14187 total energy-change (2. order) :-0.1627580E+00 (-0.1332254E-02) number of electron 674.0000010 magnetization 2.7275639 augmentation part 200.1548324 magnetization 2.6057694 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.362202 electrons x Angstroem Tr[quadrupol] -14376.380853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003838 eV added-field ion interaction -27.926968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85437E-01 rms(broyden)= 0.85433E-01 rms(prec ) = 0.90813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 21.2371 3.4070 3.4070 2.5716 2.5716 1.1676 1.1676 1.5240 1.3736 1.3736 1.1580 1.1580 0.7996 0.7996 0.8191 0.8191 0.7024 0.7024 0.5978 0.5978 0.5857 0.5031 0.5031 0.4647 0.4647 0.1167 0.3555 0.3335 0.3068 0.3068 0.3059 0.2851 0.2583 0.2549 0.2441 0.2441 0.2093 0.1818 0.1947 0.1912 0.1928 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.72150846 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403699.63661914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14334210 PAW double counting = 61272.27446317 -59650.59861697 entropy T*S EENTRO = -0.00093994 eigenvalues EBANDS = -2353.10611960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67625775 eV energy without entropy = -414.67531780 energy(sigma->0) = -414.67594443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13417 total energy-change (2. order) :-0.5478419E-01 (-0.8790659E-03) number of electron 674.0000010 magnetization 2.5747478 augmentation part 200.1689126 magnetization 2.2750820 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.324017 electrons x Angstroem Tr[quadrupol] -14375.750729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003071 eV added-field ion interaction -24.016029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99169E-01 rms(broyden)= 0.99167E-01 rms(prec ) = 0.10107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 21.3073 3.3998 3.3998 2.6944 2.6944 1.6644 1.1703 1.1703 1.2524 1.2524 1.2496 1.2496 0.8183 0.8183 0.8746 0.8746 0.8099 0.8099 0.5977 0.5977 0.5444 0.5444 0.5134 0.5003 0.5003 0.1167 0.3946 0.3446 0.3070 0.3070 0.3153 0.2950 0.2786 0.2558 0.2519 0.2449 0.2449 0.2093 0.1818 0.1947 0.1912 0.1928 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.63321393 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403679.43097829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00088804 PAW double counting = 61273.43018727 -59651.82143978 entropy T*S EENTRO = 0.00020874 eigenvalues EBANDS = -2377.06984602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73104193 eV energy without entropy = -414.73125067 energy(sigma->0) = -414.73111151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12990 total energy-change (2. order) :-0.5206278E-01 (-0.7326341E-03) number of electron 674.0000010 magnetization 1.8364303 augmentation part 200.1780606 magnetization 1.5022218 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.297951 electrons x Angstroem Tr[quadrupol] -14375.180508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002597 eV added-field ion interaction -21.195036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84658E-01 rms(broyden)= 0.84656E-01 rms(prec ) = 0.87517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2924 21.1427 3.4200 3.4200 2.5974 2.5974 2.1822 1.1742 1.1742 1.3873 1.3873 1.2529 1.2529 0.8243 0.8243 0.9357 0.9357 0.8055 0.8055 0.5977 0.5977 0.5990 0.5990 0.5140 0.4813 0.4813 0.1167 0.4189 0.3767 0.3402 0.3064 0.3064 0.3121 0.2872 0.2785 0.2093 0.2557 0.2508 0.2429 0.2429 0.1818 0.1947 0.1912 0.1928 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.45468182 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403660.99480369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87327613 PAW double counting = 61268.76911035 -59647.16511469 entropy T*S EENTRO = 0.00022433 eigenvalues EBANDS = -2398.24720314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78310472 eV energy without entropy = -414.78332904 energy(sigma->0) = -414.78317949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13041 total energy-change (2. order) :-0.5963929E-01 (-0.9060347E-03) number of electron 674.0000010 magnetization 1.1267595 augmentation part 200.1843202 magnetization 0.8746692 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.267233 electrons x Angstroem Tr[quadrupol] -14374.517010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002089 eV added-field ion interaction -18.212604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50543E-01 rms(broyden)= 0.50542E-01 rms(prec ) = 0.51978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 20.7110 2.9043 2.2464 2.2464 2.4316 1.2868 1.2868 1.4392 1.4392 1.1402 1.1402 0.9170 0.9170 0.8436 0.8436 0.7524 0.7524 0.6218 0.5804 0.5804 0.5146 0.4589 0.3718 0.3718 0.3421 0.3104 0.1666 0.1728 0.1818 0.2100 0.1898 0.1988 0.1962 0.2930 0.2812 0.2755 0.2544 0.2392 0.2453 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.43762183 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403640.59142548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74990219 PAW double counting = 61253.60757408 -59631.87529451 entropy T*S EENTRO = -0.00049928 eigenvalues EBANDS = -2421.69734701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84274401 eV energy without entropy = -414.84224472 energy(sigma->0) = -414.84257758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12094 total energy-change (2. order) :-0.6954920E-01 (-0.4658552E-03) number of electron 674.0000010 magnetization -0.0148340 augmentation part 200.1882053 magnetization -0.1288121 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.233159 electrons x Angstroem Tr[quadrupol] -14373.901442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001590 eV added-field ion interaction -15.194723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45334E-01 rms(broyden)= 0.45333E-01 rms(prec ) = 0.51327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 21.4096 3.4213 2.2056 2.2056 2.4768 1.3249 1.3249 1.5312 1.5312 1.1130 1.1130 0.9157 0.9157 0.9130 0.9130 0.8008 0.8008 0.5988 0.5876 0.5876 0.4966 0.4966 0.4056 0.4056 0.3552 0.3313 0.1579 0.3105 0.2981 0.2865 0.1711 0.1817 0.2110 0.1871 0.1957 0.1957 0.2660 0.2549 0.2397 0.2452 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.45600140 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403623.71880931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64350721 PAW double counting = 61246.84222734 -59625.02639274 entropy T*S EENTRO = -0.00131039 eigenvalues EBANDS = -2441.63424089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91229321 eV energy without entropy = -414.91098282 energy(sigma->0) = -414.91185641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12234 total energy-change (2. order) :-0.5810808E-02 (-0.6102444E-03) number of electron 674.0000010 magnetization -0.0535871 augmentation part 200.1958155 magnetization 0.0787986 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.208542 electrons x Angstroem Tr[quadrupol] -14373.315841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction -12.968206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50114E-01 rms(broyden)= 0.50113E-01 rms(prec ) = 0.53047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 21.5268 4.0640 2.2325 2.2325 2.3557 1.3136 1.3136 1.6247 1.6247 1.1666 1.1666 1.0545 1.0545 0.9097 0.9097 0.8149 0.8149 0.6479 0.6479 0.5716 0.5716 0.5297 0.4364 0.3879 0.3879 0.3451 0.1576 0.3233 0.1711 0.1817 0.1872 0.1957 0.1957 0.2109 0.3063 0.2933 0.2852 0.2692 0.2548 0.2394 0.2449 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.68283613 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403607.53003717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59533057 PAW double counting = 61250.41081117 -59628.61819860 entropy T*S EENTRO = -0.00102838 eigenvalues EBANDS = -2459.98454192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91810402 eV energy without entropy = -414.91707563 energy(sigma->0) = -414.91776122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12056 total energy-change (2. order) :-0.9849378E-01 (-0.6320588E-03) number of electron 674.0000010 magnetization 0.2926995 augmentation part 200.1968119 magnetization 0.4218949 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.191511 electrons x Angstroem Tr[quadrupol] -14372.676332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001073 eV added-field ion interaction -11.337778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33455E-01 rms(broyden)= 0.33454E-01 rms(prec ) = 0.34632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 21.3354 4.9425 2.2115 2.2115 2.2430 1.3052 1.3052 1.6402 1.6402 1.1738 1.1738 1.1927 1.1927 0.9075 0.9075 0.8722 0.8722 0.6904 0.6904 0.5696 0.5696 0.4958 0.4958 0.4203 0.3796 0.3796 0.3489 0.1566 0.3187 0.1710 0.1818 0.2111 0.1961 0.1904 0.1940 0.3011 0.2947 0.2844 0.2668 0.2547 0.2394 0.2449 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.31346411 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403593.36070908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47339693 PAW double counting = 61263.94724220 -59642.19421033 entropy T*S EENTRO = -0.00100120 eigenvalues EBANDS = -2475.72150460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01659779 eV energy without entropy = -415.01559659 energy(sigma->0) = -415.01626406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11852 total energy-change (2. order) :-0.6216033E-01 (-0.4704836E-03) number of electron 674.0000010 magnetization 0.5174920 augmentation part 200.1949624 magnetization 0.5469649 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.179556 electrons x Angstroem Tr[quadrupol] -14372.149404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000943 eV added-field ion interaction -10.094269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24934E-01 rms(broyden)= 0.24934E-01 rms(prec ) = 0.25718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 20.9938 6.4615 2.2003 2.2003 2.1488 2.1488 1.3077 1.3077 1.4943 1.4943 1.1631 1.1631 0.9039 0.9039 0.9837 0.9837 0.9419 0.7281 0.7281 0.5718 0.5718 0.5450 0.5450 0.4333 0.3888 0.3888 0.1568 0.3500 0.3290 0.1710 0.1818 0.2111 0.1907 0.1962 0.1939 0.3056 0.2961 0.2846 0.2800 0.2676 0.2547 0.2394 0.2449 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55710232 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403582.78109942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39738660 PAW double counting = 61276.22155351 -59654.48907914 entropy T*S EENTRO = -0.00131153 eigenvalues EBANDS = -2487.51003464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07875812 eV energy without entropy = -415.07744659 energy(sigma->0) = -415.07832094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11621 total energy-change (2. order) :-0.2878065E-01 (-0.3220035E-03) number of electron 674.0000010 magnetization 0.4073267 augmentation part 200.1912868 magnetization 0.3508001 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.173983 electrons x Angstroem Tr[quadrupol] -14371.758680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000886 eV added-field ion interaction -9.261881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23252E-01 rms(broyden)= 0.23252E-01 rms(prec ) = 0.23949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 17.0226 7.1676 2.5925 1.8639 1.8639 1.7854 1.3583 1.3583 1.2120 1.2120 1.0919 1.0919 0.9934 0.7148 0.7148 0.7753 0.7753 0.5727 0.5727 0.5396 0.5396 0.4483 0.3766 0.3510 0.3208 0.3208 0.1660 0.1783 0.1783 0.1822 0.1969 0.1940 0.3121 0.2953 0.2713 0.2398 0.2455 0.2455 0.2489 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.38954820 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403575.43153067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36363641 PAW double counting = 61284.35292721 -59662.61583723 entropy T*S EENTRO = -0.00141437 eigenvalues EBANDS = -2495.69159249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10753877 eV energy without entropy = -415.10612440 energy(sigma->0) = -415.10706731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.2499895E-01 (-0.7515669E-04) number of electron 674.0000010 magnetization 0.1198578 augmentation part 200.1916397 magnetization 0.0743312 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.177458 electrons x Angstroem Tr[quadrupol] -14371.668963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000921 eV added-field ion interaction -8.917394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16709E-01 rms(broyden)= 0.16709E-01 rms(prec ) = 0.18264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 17.3094 8.1170 2.5427 2.0335 2.0335 2.1758 1.3239 1.3239 1.2299 1.2299 1.0447 1.0447 1.0067 0.7355 0.7355 0.8247 0.8247 0.6510 0.5860 0.5860 0.5650 0.4097 0.4097 0.3531 0.3386 0.3209 0.3209 0.1660 0.1786 0.1786 0.1820 0.1941 0.1968 0.2998 0.2910 0.2713 0.2399 0.2453 0.2453 0.2542 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.73399984 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403573.54952186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33828832 PAW double counting = 61285.08553432 -59663.35143042 entropy T*S EENTRO = -0.00143743 eigenvalues EBANDS = -2497.91469466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13253772 eV energy without entropy = -415.13110029 energy(sigma->0) = -415.13205858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.6133519E-01 (-0.9883322E-04) number of electron 674.0000010 magnetization 0.1815800 augmentation part 200.1895134 magnetization 0.1761699 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.183646 electrons x Angstroem Tr[quadrupol] -14371.616628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000987 eV added-field ion interaction -8.132473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11725E-01 rms(broyden)= 0.11725E-01 rms(prec ) = 0.13084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 17.1123 9.1709 2.5803 2.4109 1.8627 1.8627 1.4340 1.4340 1.2152 1.2152 1.0530 1.0530 1.0356 1.0356 0.7324 0.7324 0.7123 0.7123 0.6579 0.5692 0.5692 0.4888 0.4546 0.3839 0.3510 0.3263 0.3196 0.3196 0.1660 0.1785 0.1785 0.1821 0.1941 0.1965 0.2972 0.2846 0.2695 0.2399 0.2457 0.2457 0.2489 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.51885543 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403571.96650421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28088945 PAW double counting = 61284.75230836 -59663.00832346 entropy T*S EENTRO = -0.00151720 eigenvalues EBANDS = -2500.29630544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.19387291 eV energy without entropy = -415.19235571 energy(sigma->0) = -415.19336717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.4385121E-01 (-0.3767553E-04) number of electron 674.0000010 magnetization 0.1720431 augmentation part 200.1882579 magnetization 0.1431128 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.188425 electrons x Angstroem Tr[quadrupol] -14371.582257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001039 eV added-field ion interaction -7.781955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92870E-02 rms(broyden)= 0.92867E-02 rms(prec ) = 0.11664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 17.1608 9.6314 2.7963 2.4648 1.9537 1.9537 1.3592 1.3592 1.4121 1.2128 1.2128 1.0622 1.0622 1.0646 0.7447 0.7447 0.7795 0.7795 0.6569 0.5675 0.5675 0.5500 0.4259 0.3924 0.3562 0.1653 0.3421 0.1773 0.1801 0.1813 0.1941 0.1966 0.3170 0.3170 0.3088 0.2954 0.2778 0.2703 0.2454 0.2454 0.2488 0.2463 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.86932142 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403571.51082051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24179196 PAW double counting = 61284.54530211 -59662.79717770 entropy T*S EENTRO = -0.00154266 eigenvalues EBANDS = -2501.11132291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23772412 eV energy without entropy = -415.23618146 energy(sigma->0) = -415.23720990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10373 total energy-change (2. order) :-0.3015694E-01 (-0.1699729E-04) number of electron 674.0000010 magnetization 0.0540714 augmentation part 200.1900810 magnetization 0.0237923 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.194451 electrons x Angstroem Tr[quadrupol] -14371.626058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001106 eV added-field ion interaction -7.450658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81832E-02 rms(broyden)= 0.81830E-02 rms(prec ) = 0.91564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 17.7986 10.3989 2.9485 2.7173 2.2682 2.2682 1.2183 1.2183 1.7100 1.2057 1.2057 1.0466 1.0466 0.7363 0.7363 0.8869 0.8869 0.7550 0.7550 0.6133 0.6133 0.5557 0.5206 0.4316 0.3897 0.1633 0.3534 0.3454 0.1732 0.1821 0.1868 0.1919 0.1961 0.3130 0.3130 0.2979 0.2787 0.2685 0.2685 0.2359 0.2414 0.2414 0.2465 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.20055093 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403572.27513019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21606181 PAW double counting = 61281.62629991 -59659.87891528 entropy T*S EENTRO = -0.00153913 eigenvalues EBANDS = -2500.68193328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.26788107 eV energy without entropy = -415.26634193 energy(sigma->0) = -415.26736802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10431 total energy-change (2. order) :-0.3267610E-01 (-0.1098160E-04) number of electron 674.0000010 magnetization -0.0264108 augmentation part 200.1883204 magnetization -0.0379592 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.201605 electrons x Angstroem Tr[quadrupol] -14371.689957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001189 eV added-field ion interaction -7.123252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62999E-02 rms(broyden)= 0.62997E-02 rms(prec ) = 0.76989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2107 11.1899 7.7288 2.8455 2.8455 3.1593 2.1439 2.1439 1.0121 1.0121 1.1029 1.1029 0.9842 0.9842 0.8208 0.8208 0.6577 0.6577 0.6914 0.5717 0.5128 0.4274 0.4274 0.3867 0.1539 0.3625 0.3313 0.3102 0.3102 0.1716 0.1818 0.1867 0.1925 0.2202 0.2789 0.2695 0.2566 0.2375 0.2434 0.2434 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.52787342 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403573.50235899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19234087 PAW double counting = 61280.17758919 -59658.42357951 entropy T*S EENTRO = -0.00158906 eigenvalues EBANDS = -2499.79755725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30055716 eV energy without entropy = -415.29896810 energy(sigma->0) = -415.30002748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8626 total energy-change (2. order) :-0.6513374E-02 (-0.4879490E-05) number of electron 674.0000010 magnetization -0.0416406 augmentation part 200.1886836 magnetization -0.0360447 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.206468 electrons x Angstroem Tr[quadrupol] -14371.780960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001247 eV added-field ion interaction -6.679041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58908E-02 rms(broyden)= 0.58907E-02 rms(prec ) = 0.60505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 12.2073 7.5927 3.5576 2.8335 2.8335 2.1876 2.1876 1.0004 1.0004 1.1318 1.1318 1.0644 0.9876 0.9057 0.9057 0.6512 0.6512 0.6528 0.5679 0.5679 0.5424 0.4275 0.4275 0.1444 0.3765 0.3531 0.3127 0.3127 0.3147 0.1707 0.1818 0.1911 0.1911 0.2075 0.2771 0.2694 0.2580 0.2382 0.2418 0.2463 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.97202611 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403574.95074657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19100387 PAW double counting = 61278.52209721 -59656.77059872 entropy T*S EENTRO = -0.00157638 eigenvalues EBANDS = -2498.79600023 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30707054 eV energy without entropy = -415.30549416 energy(sigma->0) = -415.30654508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7652 total energy-change (2. order) :-0.3324779E-02 (-0.3048252E-05) number of electron 674.0000010 magnetization -0.0170415 augmentation part 200.1884449 magnetization -0.0077595 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.210895 electrons x Angstroem Tr[quadrupol] -14371.407817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001301 eV added-field ion interaction -14.373010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46455E-02 rms(broyden)= 0.46454E-02 rms(prec ) = 0.50750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2383 12.6084 7.4189 3.9646 2.8089 2.8089 2.1788 2.1788 1.4790 1.0312 1.0312 1.1576 1.1576 0.9326 0.9326 0.6358 0.6358 0.7670 0.7670 0.6228 0.5705 0.5449 0.4255 0.4255 0.4105 0.1413 0.3786 0.3475 0.3182 0.3182 0.3011 0.1707 0.1818 0.1903 0.1903 0.2049 0.2758 0.2682 0.2582 0.2365 0.2418 0.2463 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.27800322 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403575.68846059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19121247 PAW double counting = 61278.53414564 -59656.78729443 entropy T*S EENTRO = -0.00159530 eigenvalues EBANDS = -2490.36313050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31039532 eV energy without entropy = -415.30880002 energy(sigma->0) = -415.30986355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7302 total energy-change (2. order) :-0.1059598E-02 (-0.2454698E-05) number of electron 674.0000010 magnetization -0.0197709 augmentation part 200.1889072 magnetization -0.0144194 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.215898 electrons x Angstroem Tr[quadrupol] -14371.227568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001364 eV added-field ion interaction -18.578927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27755E-02 rms(broyden)= 0.27753E-02 rms(prec ) = 0.39496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2406 12.8320 7.2304 4.2669 2.8601 2.8601 2.2061 2.0635 1.7623 1.0206 1.0206 1.1587 1.1587 0.9667 0.9667 0.8317 0.8317 0.6285 0.6285 0.6356 0.6356 0.5720 0.5062 0.4302 0.4302 0.1400 0.3777 0.3652 0.1706 0.1817 0.1910 0.1910 0.2025 0.3147 0.3147 0.3238 0.2987 0.2755 0.2682 0.2566 0.2363 0.2418 0.2461 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.07202375 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403576.40889357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19244410 PAW double counting = 61278.99201878 -59657.25353945 entropy T*S EENTRO = -0.00158877 eigenvalues EBANDS = -2485.43064395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31145491 eV energy without entropy = -415.30986615 energy(sigma->0) = -415.31092532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6602 total energy-change (2. order) :-0.8125600E-03 (-0.8256321E-06) number of electron 674.0000010 magnetization -0.0124237 augmentation part 200.1890894 magnetization -0.0067343 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.217892 electrons x Angstroem Tr[quadrupol] -14371.178157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001389 eV added-field ion interaction -20.050755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14005E-02 rms(broyden)= 0.14001E-02 rms(prec ) = 0.15991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 12.8231 6.9525 4.6325 2.9354 2.9354 2.2921 1.9475 1.9475 1.0226 1.0226 1.1635 1.1635 1.0569 1.0569 0.8463 0.8463 0.6428 0.6428 0.6567 0.6567 0.5683 0.5080 0.1015 0.4567 0.4251 0.4251 0.3791 0.3645 0.1694 0.1817 0.1886 0.1886 0.1950 0.3192 0.3192 0.3012 0.3012 0.2754 0.2675 0.2559 0.2356 0.2463 0.2417 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.60017072 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403576.87382523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19277367 PAW double counting = 61278.94373089 -59657.20754117 entropy T*S EENTRO = -0.00158101 eigenvalues EBANDS = -2483.49271952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31226747 eV energy without entropy = -415.31068647 energy(sigma->0) = -415.31174047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6450 total energy-change (2. order) :-0.4113323E-03 (-0.5831953E-06) number of electron 674.0000010 magnetization -0.0062206 augmentation part 200.1892552 magnetization -0.0019958 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.219218 electrons x Angstroem Tr[quadrupol] -14371.197521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001406 eV added-field ion interaction -20.172735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15269E-02 rms(broyden)= 0.15265E-02 rms(prec ) = 0.19756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 9.9264 5.3914 5.3914 1.7378 1.7378 1.8707 1.8707 1.4024 1.0730 1.0730 1.0749 1.0038 1.0038 0.6494 0.6494 0.6528 0.6528 0.6746 0.6746 0.5998 0.0711 0.4352 0.4336 0.3868 0.3632 0.1697 0.1817 0.1926 0.1926 0.3195 0.3195 0.2256 0.3154 0.3034 0.2385 0.2427 0.2464 0.2711 0.2711 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.47817355 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403577.43453073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19369935 PAW double counting = 61278.98494107 -59657.25109335 entropy T*S EENTRO = -0.00157189 eigenvalues EBANDS = -2482.80902099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31267881 eV energy without entropy = -415.31110692 energy(sigma->0) = -415.31215484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5540 total energy-change (2. order) :-0.3525864E-04 (-0.1743519E-06) number of electron 674.0000010 magnetization -0.0084207 augmentation part 200.1891446 magnetization -0.0050664 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.219651 electrons x Angstroem Tr[quadrupol] -14371.198755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction -20.212611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88364E-03 rms(broyden)= 0.88314E-03 rms(prec ) = 0.96333E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1148 10.2689 5.0457 5.0457 1.9030 1.9030 2.0230 2.0230 1.3961 1.3961 1.0577 1.0577 0.6338 0.6338 0.9275 0.9275 0.6829 0.6829 0.7340 0.6728 0.6728 0.6070 0.0765 0.4487 0.4243 0.3877 0.1697 0.1818 0.1924 0.1924 0.3500 0.3220 0.3220 0.3129 0.2998 0.2240 0.2289 0.2398 0.2447 0.2486 0.2752 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.43829228 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403577.57624110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19420964 PAW double counting = 61279.02846558 -59657.29480763 entropy T*S EENTRO = -0.00157852 eigenvalues EBANDS = -2482.62777849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31271406 eV energy without entropy = -415.31113554 energy(sigma->0) = -415.31218789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4262 total energy-change (2. order) :-0.1391019E-03 (-0.9225605E-07) number of electron 674.0000010 magnetization -0.0102292 augmentation part 200.1890635 magnetization -0.0067846 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.220348 electrons x Angstroem Tr[quadrupol] -14371.204257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction -20.276726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79049E-03 rms(broyden)= 0.78992E-03 rms(prec ) = 0.93006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 10.3860 5.0953 5.0953 2.3984 2.0104 1.8438 1.8438 1.4755 1.4755 1.0625 1.0625 0.9351 0.9121 0.9121 0.6372 0.6372 0.6671 0.6671 0.6719 0.6719 0.5924 0.0672 0.4434 0.4434 0.3908 0.3481 0.3481 0.1694 0.1818 0.1922 0.1922 0.2057 0.3181 0.3181 0.3083 0.2279 0.2925 0.2752 0.2702 0.2397 0.2461 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.37416784 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403577.78768319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19439730 PAW double counting = 61278.85344323 -59657.11837418 entropy T*S EENTRO = -0.00158119 eigenvalues EBANDS = -2482.35394715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31285317 eV energy without entropy = -415.31127198 energy(sigma->0) = -415.31232610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6278 total energy-change (2. order) :-0.1259736E-03 (-0.4099861E-06) number of electron 674.0000010 magnetization -0.0083367 augmentation part 200.1891350 magnetization -0.0049646 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.216297 electrons x Angstroem Tr[quadrupol] -14371.871607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction -6.997004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32614E-02 rms(broyden)= 0.32611E-02 rms(prec ) = 0.48421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 10.4033 5.1228 5.1228 2.5080 2.0439 1.8257 1.8257 1.4915 1.4915 1.0788 1.0788 0.9803 0.9803 0.9689 0.6022 0.6022 0.6682 0.6682 0.6747 0.6747 0.6083 0.0348 0.5311 0.4408 0.4408 0.3906 0.1696 0.1816 0.1929 0.1929 0.1978 0.3301 0.3301 0.3283 0.3128 0.3128 0.2262 0.2858 0.2749 0.2696 0.2398 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.65394183 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403577.94668513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19443976 PAW double counting = 61278.68876143 -59656.95257595 entropy T*S EENTRO = -0.00156878 eigenvalues EBANDS = -2495.47601647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31297914 eV energy without entropy = -415.31141036 energy(sigma->0) = -415.31245621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3542 total energy-change (2. order) :-0.6898343E-05 (-0.5818323E-07) number of electron 674.0000010 magnetization -0.0083367 augmentation part 200.1891350 magnetization -0.0049646 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.215089 electrons x Angstroem Tr[quadrupol] -14372.198483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001353 eV added-field ion interaction -0.540513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11044864 Ewald energy TEWEN = 353633.57609086 -Hartree energ DENC = -403577.96890392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19447701 PAW double counting = 61278.68354950 -59656.94699544 entropy T*S EENTRO = -0.00156881 eigenvalues EBANDS = -2501.91071719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31298604 eV energy without entropy = -415.31141723 energy(sigma->0) = -415.31246310 -------------------------------------------------------------------------------------------------------- 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 -73.8198 2 -73.8088 3 -73.8139 4 -73.8233 5 -73.8192 6 -73.8222 7 -73.8185 8 -73.8216 9 -73.8278 10 -73.8091 11 -73.8192 12 -73.8073 13 -73.8240 14 -73.8184 15 -73.8242 16 -73.8144 17 -74.3314 18 -74.3455 19 -74.3269 20 -74.3328 21 -74.3295 22 -74.3412 23 -74.3263 24 -74.3490 25 -74.3340 26 -74.3314 27 -74.3369 28 -74.3301 29 -74.3439 30 -74.3388 31 -74.3385 32 -74.3422 33 -74.3495 34 -74.3300 35 -74.3583 36 -74.3354 37 -74.3288 38 -74.3221 39 -74.3325 40 -74.3340 41 -74.3329 42 -74.3304 43 -74.3369 44 -74.3303 45 -74.3195 46 -74.3331 47 -74.3592 48 -74.3237 49 -73.8229 50 -73.8036 51 -73.8489 52 -73.8182 53 -73.8782 54 -73.7886 55 -73.8313 56 -73.8209 57 -73.8177 58 -73.8154 59 -73.8159 60 -73.8194 61 -73.8254 62 -73.8607 63 -73.7978 64 -73.8190 65 -38.8869 66 -39.7909 67 -39.5840 68 -40.1240 69 -75.4945 70 -76.2160 71 -76.9047 72 -76.8942 73 -95.2821 E-fermi : -0.1674 XC(G=0): -5.1449 alpha+bet : -5.3846 Fermi energy: -0.1674334614 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4206 1.00000 2 -21.2682 1.00000 3 -20.7924 1.00000 4 -19.1922 1.00000 5 -11.8995 1.00000 6 -9.7653 1.00000 7 -9.1455 1.00000 8 -8.7009 1.00000 9 -8.4017 1.00000 10 -7.9279 1.00000 11 -7.9256 1.00000 12 -7.9243 1.00000 13 -7.9235 1.00000 14 -7.9210 1.00000 15 -7.9168 1.00000 16 -7.5957 1.00000 17 -7.2835 1.00000 18 -7.2403 1.00000 19 -6.9958 1.00000 20 -6.9940 1.00000 21 -6.9911 1.00000 22 -6.8555 1.00000 23 -6.8546 1.00000 24 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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) -37.70932 E6 (eV) : -19.9394 E8 (eV) : -17.7699 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389194.45458388479.52087************ -435.19468 -178.88597 -1.84202 Hartree399460.75423398943.40853************ -286.47402 -164.14727 32.69422 E(xc) -2990.36974 -2990.91597 -3008.85007 -0.62081 -0.18289 -0.17290 Local ************************806707.04665 701.94781 343.06606 -39.11133 n-local 308.70983 302.74194 240.69973 0.35662 2.24644 1.75092 augment 3335.83448 3338.09840 3449.81517 0.65601 -1.04723 -0.25429 Kinetic 9857.69268 9873.56765 10147.19947 20.11810 -1.99963 6.75497 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.67975 -39.60780 -26.68522 0.02017 0.00829 -0.00788 ------------------------------------------------------------------------------------- Total -65.99494 -65.55382 -4.53149 0.80921 -0.94221 -0.18831 in kB -34.18914 -33.96062 -2.34757 0.41922 -0.48812 -0.09755 external pressure = -23.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length 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-0.004649 -0.009664 8.23053 1.56239 0.02702 0.001140 0.002074 -0.002461 6.84662 3.96361 0.02130 -0.002476 0.000967 -0.006223 5.45954 1.56318 0.02580 0.001953 -0.001247 -0.007269 4.07280 3.96395 0.01710 0.003377 0.001662 -0.013176 12.38712 7.16129 2.31786 0.002592 -0.002373 -0.003954 11.00313 4.75755 2.31871 -0.003602 -0.000734 -0.009380 9.61815 7.16432 2.31497 -0.004873 -0.001092 -0.005783 13.77276 4.76006 2.30717 0.007341 0.001126 0.004334 11.00309 9.56065 2.32342 -0.001193 0.000714 0.001984 4.07671 2.36095 2.31939 -0.005312 -0.001932 -0.017899 8.23471 9.56555 2.31496 -0.004066 -0.003007 -0.000463 12.39228 2.35667 2.32171 0.000732 0.005492 0.003485 8.23213 4.75990 2.31319 -0.004092 0.004070 -0.006170 6.84298 7.16115 2.31474 0.005365 -0.000490 0.000190 5.45845 4.75828 2.30725 0.000605 0.007215 -0.001340 15.15967 7.15907 2.31766 0.003771 -0.001173 -0.000587 9.61895 2.35490 2.32205 -0.000987 0.003914 -0.000553 13.77254 9.56040 2.32703 0.005041 -0.000063 -0.002868 6.84542 2.35867 2.32228 -0.000705 -0.000381 -0.008210 16.54666 9.55455 2.33556 0.002283 -0.003521 -0.000223 5.46126 3.15194 4.57419 -0.010296 -0.000762 -0.032012 4.06809 5.55188 4.55372 0.008472 0.005653 0.005100 2.68212 3.15142 4.57230 0.006198 0.004773 0.002687 12.38329 5.55024 4.56928 0.001287 0.001273 -0.012499 6.84570 0.75555 4.58734 0.003645 0.004934 -0.009506 11.00148 7.95633 4.58176 0.002460 0.001502 -0.013347 4.07249 0.75831 4.58234 -0.001244 -0.005115 -0.011225 13.77347 7.96172 4.57742 -0.001730 -0.006386 -0.003794 9.62153 5.55280 4.56727 -0.016995 0.004599 0.008953 8.24124 3.15008 4.57110 -0.015037 0.011875 0.007912 6.84513 5.55560 4.55685 0.000480 -0.008175 0.022694 11.00508 3.14462 4.58014 -0.012551 0.018302 -0.002832 8.23019 7.97094 4.56373 0.004774 -0.032505 0.015548 1.29952 0.75414 4.58749 -0.000576 -0.002982 -0.015686 5.45883 7.94986 4.59314 -0.000259 -0.010614 -0.001333 9.61866 0.75125 4.59166 -0.005202 0.004051 -0.008638 6.84805 3.93588 6.84263 0.006737 0.003157 0.013054 5.45419 1.54181 6.88567 0.016100 0.021401 -0.018807 4.04900 3.93755 6.83972 0.037874 -0.009475 -0.019376 8.23061 1.54576 6.88939 -0.002097 0.018260 -0.003375 5.45420 6.34661 6.85282 -0.000943 -0.023302 0.001024 15.15303 8.75301 6.89324 0.001089 0.000156 -0.011688 13.75333 6.35784 6.84135 -0.003037 -0.000161 -0.001564 12.38396 8.75379 6.88717 -0.001882 0.009316 -0.015040 2.67862 1.54417 6.88560 0.004462 -0.001074 -0.019655 12.37791 3.94858 6.87822 -0.009482 0.002373 -0.018588 10.99851 1.54735 6.89430 -0.009763 0.010694 -0.025534 9.62419 3.94697 6.87621 -0.042941 -0.003343 0.000477 9.61618 8.75694 6.88172 -0.009130 -0.017043 -0.025354 8.24453 6.36871 6.83023 -0.033396 0.005874 -0.056327 6.84612 8.75676 6.88711 0.000709 -0.018560 -0.028409 11.00176 6.35423 6.87990 -0.015575 -0.011034 -0.030311 8.35278 3.60751 9.57414 0.355288 -0.378582 2.647185 8.16632 5.37652 8.77509 1.898405 1.007904 -1.233785 5.53397 4.86229 9.57959 0.500473 0.055066 0.227127 4.72115 6.18324 9.56180 -0.002155 0.403218 0.283473 7.72069 5.14725 9.58909 -2.215453 -0.445992 1.647262 4.73000 5.27903 9.22331 -0.528081 -0.168757 -0.425017 8.63437 3.34631 10.67490 -1.329614 -0.597067 -1.422844 6.32008 4.57202 11.42489 -0.588326 -1.253590 0.410033 7.75567 4.45295 11.42933 1.976297 1.409256 -1.694769 ----------------------------------------------------------------------------------- total drift: -0.000444 -0.000077 0.005110 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.0223012788 eV energy without entropy= -453.0207324700 energy(sigma->0) = -453.02177834 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.202 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.793 8 0.375 0.214 7.203 7.792 9 0.376 0.215 7.202 7.792 10 0.374 0.213 7.204 7.792 11 0.375 0.214 7.202 7.792 12 0.375 0.213 7.204 7.792 13 0.375 0.214 7.203 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.273 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.198 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.273 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.836 31 0.366 0.273 7.198 7.837 32 0.365 0.273 7.197 7.835 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.198 7.836 37 0.365 0.272 7.197 7.834 38 0.365 0.271 7.198 7.834 39 0.365 0.273 7.197 7.835 40 0.365 0.273 7.197 7.835 41 0.366 0.273 7.198 7.836 42 0.366 0.273 7.198 7.836 43 0.366 0.274 7.197 7.837 44 0.366 0.273 7.198 7.837 45 0.366 0.273 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.214 7.801 50 0.375 0.214 7.204 7.792 51 0.367 0.212 7.209 7.789 52 0.375 0.215 7.202 7.792 53 0.362 0.215 7.205 7.783 54 0.374 0.213 7.205 7.793 55 0.376 0.215 7.208 7.799 56 0.376 0.215 7.201 7.792 57 0.375 0.215 7.202 7.791 58 0.375 0.214 7.203 7.792 59 0.375 0.214 7.201 7.790 60 0.376 0.217 7.207 7.800 61 0.376 0.215 7.201 7.792 62 0.381 0.224 7.214 7.818 63 0.374 0.213 7.204 7.791 64 0.375 0.215 7.202 7.792 65 0.914 0.489 0.246 1.649 66 1.201 0.765 0.374 2.341 67 1.166 0.664 0.359 2.189 68 1.189 0.643 0.361 2.193 69 0.151 0.633 0.000 0.784 70 0.147 0.642 0.000 0.789 71 0.153 0.623 0.000 0.776 72 0.155 0.625 0.000 0.780 73 0.531 0.666 0.092 1.289 -------------------------------------------------- tot 29.29 21.36 462.28 512.92 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 -0.01 -0.01 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): 6320.012 User time (sec): 5094.621 System time (sec): 1225.390 Elapsed time (sec): 6324.820 Maximum memory used (kb): 213984. Average memory used (kb): N/A Minor page faults: 418217 Major page faults: 8 Voluntary context switches: 3416