vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 12:46:24 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 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 6 2.77 4 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 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 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 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 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 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 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 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 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 38 2.77 30 2.77 17 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 31 2.77 23 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 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77 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 2.77 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 28 2.77 31 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 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 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 13 2.80 11 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 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78 40 2.78 53 2.80 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 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 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 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 22 2.77 46 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 2.76 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 24 2.76 29 2.76 35 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 2.77 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 34 2.77 40 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 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 66 2.76 50 2.77 33 2.77 60 2.77 42 2.78 53 2.78 51 2.80 43 2.80 62 2.80 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 49 2.80 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 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 51 2.79 55 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 54 2.77 58 2.77 40 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 2.76 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 0.662 0.411 0.237- 58 2.76 59 2.77 66 2.77 52 2.77 49 2.77 64 2.77 62 2.79 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.15 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79 43 2.79 49 2.80 63 0.162 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 61 2.77 60 2.77 38 2.80 36 2.81 41 2.81 65 0.564 0.379 0.332- 71 1.10 66 1.98 73 2.07 66 0.458 0.563 0.301- 69 1.02 65 1.98 62 2.15 49 2.76 60 2.77 67 0.247 0.507 0.330- 70 0.99 68 1.55 68 0.104 0.644 0.329- 70 0.98 67 1.55 69 0.426 0.532 0.329- 66 1.02 70 0.151 0.548 0.317- 68 0.98 67 0.99 71 0.607 0.343 0.366- 65 1.10 72 0.331 0.475 0.394- 73 0.468 0.468 0.394- 65 2.07 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) 0.660785980 0.663041070 0.000693190 0.411021790 0.913060880 0.000542680 0.410963670 0.663128000 0.000700730 0.160784300 0.913101710 0.000926190 0.910763110 0.412921610 0.000729810 0.911123910 0.162728140 0.001054660 0.661031810 0.412918250 0.000799380 0.160996420 0.163016880 0.000716680 0.910833490 0.913035570 0.001081230 0.910555890 0.663192250 0.000579580 0.660762310 0.912986470 0.000782500 0.160803740 0.663094110 0.000579710 0.661017980 0.162723960 0.000921720 0.411137700 0.412810790 0.000714930 0.411045440 0.162809830 0.000886380 0.160952460 0.412847390 0.000580040 0.744375990 0.745849690 0.079777520 0.744704750 0.495517260 0.079791850 0.494443300 0.746180180 0.079668720 0.994420020 0.495783110 0.079428700 0.494580840 0.995746930 0.079974090 0.244783800 0.245919110 0.079840950 0.244623000 0.996276350 0.079673740 0.995050120 0.245501890 0.079920730 0.494639980 0.495771280 0.079593200 0.244317950 0.745862120 0.079646110 0.244545450 0.495618820 0.079416670 0.994562460 0.745622420 0.079757000 0.744968190 0.245292510 0.079912020 0.744399040 0.995734540 0.080086520 0.494606230 0.245668480 0.079925030 0.994909650 0.995141090 0.080370220 0.328405550 0.328340260 0.157427750 0.077843280 0.578290320 0.156736990 0.077896300 0.328290980 0.157415140 0.827923090 0.578092060 0.157264830 0.578112720 0.078729860 0.157883490 0.577982530 0.828690040 0.157686350 0.327854750 0.079003320 0.157716270 0.827731120 0.829216760 0.157541980 0.578658210 0.578369390 0.157179200 0.579237880 0.328147670 0.157325500 0.328138340 0.578643740 0.156832740 0.828847000 0.327596140 0.157623420 0.327288850 0.830166460 0.157062260 0.077969700 0.078594060 0.157880480 0.078361120 0.828059940 0.158037190 0.828423700 0.078303940 0.158021880 0.412700580 0.410053240 0.235549370 0.411660710 0.160701590 0.237002150 0.160228220 0.410262640 0.235478430 0.661829930 0.161130560 0.237140260 0.161436620 0.661090370 0.235816250 0.910952570 0.911689640 0.237245770 0.909418130 0.662257220 0.235494510 0.661134410 0.911775870 0.237046830 0.161217330 0.160888470 0.237003850 0.910828610 0.411309060 0.236739570 0.911441150 0.161227600 0.237271830 0.662423040 0.411090420 0.236682920 0.411334860 0.912079370 0.236845490 0.411944570 0.663274490 0.235126830 0.161502300 0.912057030 0.237010390 0.661450500 0.661835540 0.236769930 0.563895260 0.378548520 0.331641770 0.458252560 0.562705380 0.301339160 0.246734920 0.506807930 0.329728720 0.103747870 0.643806910 0.329091670 0.425737690 0.531997650 0.329419980 0.150922360 0.548287670 0.317352850 0.607047860 0.343447830 0.366426830 0.331041730 0.474932220 0.394201180 0.468095450 0.467624560 0.393646910 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) 0.66078598 0.66304107 0.00069319 0.41102179 0.91306088 0.00054268 0.41096367 0.66312800 0.00070073 0.16078430 0.91310171 0.00092619 0.91076311 0.41292161 0.00072981 0.91112391 0.16272814 0.00105466 0.66103181 0.41291825 0.00079938 0.16099642 0.16301688 0.00071668 0.91083349 0.91303557 0.00108123 0.91055589 0.66319225 0.00057958 0.66076231 0.91298647 0.00078250 0.16080374 0.66309411 0.00057971 0.66101798 0.16272396 0.00092172 0.41113770 0.41281079 0.00071493 0.41104544 0.16280983 0.00088638 0.16095246 0.41284739 0.00058004 0.74437599 0.74584969 0.07977752 0.74470475 0.49551726 0.07979185 0.49444330 0.74618018 0.07966872 0.99442002 0.49578311 0.07942870 0.49458084 0.99574693 0.07997409 0.24478380 0.24591911 0.07984095 0.24462300 0.99627635 0.07967374 0.99505012 0.24550189 0.07992073 0.49463998 0.49577128 0.07959320 0.24431795 0.74586212 0.07964611 0.24454545 0.49561882 0.07941667 0.99456246 0.74562242 0.07975700 0.74496819 0.24529251 0.07991202 0.74439904 0.99573454 0.08008652 0.49460623 0.24566848 0.07992503 0.99490965 0.99514109 0.08037022 0.32840555 0.32834026 0.15742775 0.07784328 0.57829032 0.15673699 0.07789630 0.32829098 0.15741514 0.82792309 0.57809206 0.15726483 0.57811272 0.07872986 0.15788349 0.57798253 0.82869004 0.15768635 0.32785475 0.07900332 0.15771627 0.82773112 0.82921676 0.15754198 0.57865821 0.57836939 0.15717920 0.57923788 0.32814767 0.15732550 0.32813834 0.57864374 0.15683274 0.82884700 0.32759614 0.15762342 0.32728885 0.83016646 0.15706226 0.07796970 0.07859406 0.15788048 0.07836112 0.82805994 0.15803719 0.82842370 0.07830394 0.15802188 0.41270058 0.41005324 0.23554937 0.41166071 0.16070159 0.23700215 0.16022822 0.41026264 0.23547843 0.66182993 0.16113056 0.23714026 0.16143662 0.66109037 0.23581625 0.91095257 0.91168964 0.23724577 0.90941813 0.66225722 0.23549451 0.66113441 0.91177587 0.23704683 0.16121733 0.16088847 0.23700385 0.91082861 0.41130906 0.23673957 0.91144115 0.16122760 0.23727183 0.66242304 0.41109042 0.23668292 0.41133486 0.91207937 0.23684549 0.41194457 0.66327449 0.23512683 0.16150230 0.91205703 0.23701039 0.66145050 0.66183554 0.23676993 0.56389526 0.37854852 0.33164177 0.45825256 0.56270538 0.30133916 0.24673492 0.50680793 0.32972872 0.10374787 0.64380691 0.32909167 0.42573769 0.53199765 0.32941998 0.15092236 0.54828767 0.31735285 0.60704786 0.34344783 0.36642683 0.33104173 0.47493222 0.39420118 0.46809545 0.46762456 0.39364691 position of ions in cartesian coordinates (Angst): 11.00160178 6.36621292 0.02013884 9.61846354 8.76678720 0.01576616 8.23232897 6.36704758 0.02035790 6.84433212 8.76717923 0.02690805 12.38654845 3.96468184 0.02120274 11.00361384 1.56244015 0.03064042 9.61778415 3.96464957 0.02322392 2.68862681 1.56521249 0.02082128 15.15968503 8.76654419 0.03141234 13.77161358 6.36766448 0.01683820 12.38689895 8.76607275 0.02273351 5.45864325 6.36672218 0.01684197 8.23069151 1.56240001 0.02677819 6.84663772 3.96361779 0.02077044 5.45974724 1.56322450 0.02575148 4.07306214 3.96396921 0.01685156 12.38740114 7.16130289 2.31772939 11.00334099 4.75772697 2.31814571 9.61825472 7.16447610 2.31456849 13.77338267 4.76027954 2.30759533 11.00324019 9.56070031 2.32344023 4.07713331 2.36120127 2.31957219 8.23491770 9.56578356 2.31471433 12.39294732 2.35719531 2.32188999 8.23230631 4.76016595 2.31237445 6.84337710 7.16142223 2.31391162 5.45868838 4.75870210 2.30724583 15.15993338 7.15912075 2.31713324 9.61915356 2.35518494 2.32163694 13.77288063 9.56058135 2.32670659 6.84549998 2.35879483 2.32201492 16.54697668 9.55488332 2.33494876 5.46113665 3.15257093 4.57365588 4.06876352 5.55247551 4.55358764 2.68349274 3.15209777 4.57328953 12.38372351 5.55057191 4.56892266 6.84591226 0.75592761 4.58689623 11.00183493 7.95669752 4.58116884 4.07284335 0.75855325 4.58203808 13.77369215 7.96175484 4.57697454 9.62168635 5.55323470 4.56643490 8.24102172 3.15072177 4.57068527 6.84571872 5.55586889 4.55636941 11.00535543 3.14542624 4.57934057 8.23060390 7.97087342 4.56303752 1.30012435 0.75462372 4.58680878 5.45908994 7.95064759 4.59136158 9.61872372 0.75183812 4.59091679 6.84867887 3.93714108 6.84327739 5.45488176 1.54298215 6.88548415 4.05070414 3.93915164 6.84121641 8.23086059 1.54710092 6.88949658 5.45455230 6.34748320 6.85103089 15.15354416 8.75362119 6.89256190 13.75381606 6.35868675 6.84168357 12.38431349 8.75444913 6.88678221 2.67927728 1.54477649 6.88553354 12.37833556 3.94919888 6.87785557 10.99881288 1.54803266 6.89331900 9.62307609 3.94709960 6.87620975 9.61649356 8.75736320 6.88093280 8.24401617 6.36845411 6.83100158 6.84650139 8.75714870 6.88572354 11.00228645 6.35463798 6.87873760 8.35031419 3.63464736 9.63499340 8.19992843 5.40283614 8.75462948 5.54498907 4.86613475 9.57941468 4.71915298 6.18153543 9.56090684 7.66921262 5.10799476 9.57044504 4.71266573 5.26440398 9.21986580 8.63416382 3.29762681 10.64558330 6.30298878 4.56007896 11.45249516 7.78197988 4.48991420 11.43639228 -------------------------------------------------------------------------------------------------------- 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 4619 (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) : 0.4220624E+04 (-0.2537940E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14370.490488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005091 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740579 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -404126.48985567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20554749 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00229920 eigenvalues EBANDS = 2479.65750070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.62375328 eV energy without entropy = 4220.62605248 energy(sigma->0) = 4220.62451968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4323516E+04 (-0.3920498E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14370.490488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005091 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740579 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -404126.48985567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20554749 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00194715 eigenvalues EBANDS = -1843.86240973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.89191080 eV energy without entropy = -102.89385795 energy(sigma->0) = -102.89255985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3229613E+03 (-0.3019699E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14370.490488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005091 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740579 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -404126.48985567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20554749 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00905290 eigenvalues EBANDS = -2166.83077380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.85316912 eV energy without entropy = -425.86222202 energy(sigma->0) = -425.85618675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8684288E+01 (-0.8570352E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14370.490488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005091 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740579 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -404126.48985567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20554749 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01045628 eigenvalues EBANDS = -2175.51646544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.53745738 eV energy without entropy = -434.54791366 energy(sigma->0) = -434.54094281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.2966725E+00 (-0.2958741E+00) number of electron 674.0000009 magnetization 69.8654869 augmentation part 188.2488330 magnetization 53.6687513 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14370.490488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97107E+01 rms(broyden)= 0.97103E+01 rms(prec ) = 0.97895E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65740579 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -404126.48985567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20554749 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01046178 eigenvalues EBANDS = -2175.81314344 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83412988 eV energy without entropy = -434.84459166 energy(sigma->0) = -434.83761714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9695 total energy-change (2. order) : 0.4636879E+02 (-0.1092606E+02) number of electron 674.0000010 magnetization 67.6508352 augmentation part 199.8630446 magnetization 50.3681832 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.862937 electrons x Angstroem Tr[quadrupol] -14357.772283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021785 eV added-field ion interaction 9.907035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76107E+01 rms(broyden)= 0.76098E+01 rms(prec ) = 0.82958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7806 0.7806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.53756459 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403288.63506336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90336212 PAW double counting = 51835.95776640 -50127.77608703 entropy T*S EENTRO = -0.00170263 eigenvalues EBANDS = -2892.19471046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.46533990 eV energy without entropy = -388.46363727 energy(sigma->0) = -388.46477236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.4020041E+03 (-0.3904112E+02) number of electron 674.0000008 magnetization 66.3511438 augmentation part 182.0097550 magnetization 46.2468185 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.555910 electrons x Angstroem Tr[quadrupol] -14374.890639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.257372 eV added-field ion interaction -133.946620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14921E+02 rms(broyden)= 0.14921E+02 rms(prec ) = 0.20213E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5235 0.9169 0.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1218.44832193 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -404071.05010918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.62930640 PAW double counting = 54918.28854929 -53235.77295371 entropy T*S EENTRO = -0.00932695 eigenvalues EBANDS = -2330.74676484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -790.46944660 eV energy without entropy = -790.46011964 energy(sigma->0) = -790.46633761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9985 total energy-change (2. order) : 0.3081302E+03 (-0.9943331E+01) number of electron 674.0000010 magnetization 62.9968789 augmentation part 195.0131199 magnetization 52.6784305 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.100129 electrons x Angstroem Tr[quadrupol] -14375.660943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035407 eV added-field ion interaction 29.041921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85279E+01 rms(broyden)= 0.85275E+01 rms(prec ) = 0.96036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5914 1.2982 0.3322 0.1437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.65882918 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403930.59535789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.52151997 PAW double counting = 56567.39292868 -54906.37438664 entropy T*S EENTRO = 0.01136657 eigenvalues EBANDS = -2304.69770324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -482.33927290 eV energy without entropy = -482.35063947 energy(sigma->0) = -482.34306175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) : 0.6255420E+02 (-0.7239762E+01) number of electron 674.0000010 magnetization 59.8387675 augmentation part 200.2141100 magnetization 51.2581849 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.706484 electrons x Angstroem Tr[quadrupol] -14353.377265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014602 eV added-field ion interaction -14.434485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60436E+01 rms(broyden)= 0.60434E+01 rms(prec ) = 0.82412E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 1.7523 0.6427 0.3248 0.1155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.20322773 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403205.84789942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.97767226 PAW double counting = 59637.25143958 -58011.46735448 entropy T*S EENTRO = 0.00243326 eigenvalues EBANDS = -2894.64812003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.78507064 eV energy without entropy = -419.78750390 energy(sigma->0) = -419.78588173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) : 0.5455662E+02 (-0.2951610E+01) number of electron 674.0000010 magnetization 57.6792053 augmentation part 200.1424628 magnetization 41.7176109 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.047812 electrons x Angstroem Tr[quadrupol] -14377.721910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032119 eV added-field ion interaction -27.660833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22401E+01 rms(broyden)= 0.22398E+01 rms(prec ) = 0.24042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7210 1.9990 0.5869 0.5869 0.3156 0.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.95936251 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403804.65474287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.89743591 PAW double counting = 60602.40203324 -58976.12577686 entropy T*S EENTRO = -0.02795515 eigenvalues EBANDS = -2234.42233302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.22844577 eV energy without entropy = -365.20049062 energy(sigma->0) = -365.21912738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) :-0.4229885E+01 (-0.1259357E+01) number of electron 674.0000010 magnetization 56.4306188 augmentation part 201.4789116 magnetization 41.2001813 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.172007 electrons x Angstroem Tr[quadrupol] -14371.707237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000866 eV added-field ion interaction 5.567157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19310E+01 rms(broyden)= 0.19304E+01 rms(prec ) = 0.20884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.0855 0.5762 0.5762 0.5441 0.3129 0.1164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.21860610 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403646.08301724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.89321846 PAW double counting = 61308.39407439 -59689.99868388 entropy T*S EENTRO = -0.01189307 eigenvalues EBANDS = -2418.61416568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.45833046 eV energy without entropy = -369.44643739 energy(sigma->0) = -369.45436611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10298 total energy-change (2. order) :-0.1203550E+01 (-0.3594647E+00) number of electron 674.0000010 magnetization 54.8020838 augmentation part 201.2237683 magnetization 37.9698330 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.486365 electrons x Angstroem Tr[quadrupol] -14371.747743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006920 eV added-field ion interaction 15.741633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15603E+01 rms(broyden)= 0.15602E+01 rms(prec ) = 0.18098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6944 2.1089 0.7073 0.7073 0.6229 0.1163 0.3252 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.38702711 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403660.20115412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.33376654 PAW double counting = 61440.56665037 -59822.12655969 entropy T*S EENTRO = 0.00188469 eigenvalues EBANDS = -2415.36702578 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.66188042 eV energy without entropy = -370.66376511 energy(sigma->0) = -370.66250865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) :-0.2363553E+01 (-0.2211099E+00) number of electron 674.0000010 magnetization 53.2663262 augmentation part 200.9194322 magnetization 37.3760604 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.419187 electrons x Angstroem Tr[quadrupol] -14369.477442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005141 eV added-field ion interaction 12.316667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12634E+01 rms(broyden)= 0.12633E+01 rms(prec ) = 0.13337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6920 1.9876 0.8878 0.8878 0.5550 0.5550 0.1163 0.3037 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.96384088 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403639.49589934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.54653339 PAW double counting = 61478.55298886 -59859.24856479 entropy T*S EENTRO = -0.00264434 eigenvalues EBANDS = -2434.08521869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.02543357 eV energy without entropy = -373.02278923 energy(sigma->0) = -373.02455212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10329 total energy-change (2. order) :-0.5638123E+01 (-0.2091293E+00) number of electron 674.0000010 magnetization 51.5872062 augmentation part 200.6969323 magnetization 35.6220396 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.282952 electrons x Angstroem Tr[quadrupol] -14368.933166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002342 eV added-field ion interaction 16.755981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12844E+01 rms(broyden)= 0.12844E+01 rms(prec ) = 0.13861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6680 1.8331 1.0596 1.0596 0.5791 0.5791 0.1163 0.3067 0.2392 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.40595374 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403629.15747820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.72983154 PAW double counting = 61351.28884423 -59729.89897113 entropy T*S EENTRO = -0.00203612 eigenvalues EBANDS = -2452.77323062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.66355609 eV energy without entropy = -378.66151997 energy(sigma->0) = -378.66287738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.2974414E+01 (-0.1352953E+00) number of electron 674.0000010 magnetization 48.8996567 augmentation part 200.4818161 magnetization 33.4231694 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.340703 electrons x Angstroem Tr[quadrupol] -14369.244074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003396 eV added-field ion interaction 11.027164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93654E+00 rms(broyden)= 0.93652E+00 rms(prec ) = 0.97108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7134 1.7134 1.7134 0.9703 0.5947 0.5947 0.6079 0.1163 0.3081 0.3081 0.2067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.67608318 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403649.91525453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79545252 PAW double counting = 61216.89945553 -59593.58171521 entropy T*S EENTRO = -0.00419655 eigenvalues EBANDS = -2429.25132539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.63796998 eV energy without entropy = -381.63377343 energy(sigma->0) = -381.63657113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10849 total energy-change (2. order) :-0.5614492E+01 (-0.1338500E+00) number of electron 674.0000010 magnetization 47.1600975 augmentation part 200.3845247 magnetization 32.2284750 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.515031 electrons x Angstroem Tr[quadrupol] -14368.742605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007760 eV added-field ion interaction 10.522817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82826E+00 rms(broyden)= 0.82823E+00 rms(prec ) = 0.86839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7070 1.8356 1.8356 0.8005 0.8005 0.5974 0.5974 0.1163 0.3891 0.3257 0.2707 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.16737205 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403652.26937987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.71521969 PAW double counting = 61258.56844906 -59635.90526039 entropy T*S EENTRO = -0.00614655 eigenvalues EBANDS = -2427.26624673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.25246227 eV energy without entropy = -387.24631571 energy(sigma->0) = -387.25041341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10318 total energy-change (2. order) :-0.2724397E+01 (-0.5529582E-01) number of electron 674.0000010 magnetization 43.9624189 augmentation part 200.3810853 magnetization 29.2931610 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.510808 electrons x Angstroem Tr[quadrupol] -14368.780060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007633 eV added-field ion interaction 22.628960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61476E+00 rms(broyden)= 0.61475E+00 rms(prec ) = 0.62820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7381 1.9889 1.9889 0.9248 0.9248 0.6095 0.6095 0.6203 0.1163 0.3044 0.2920 0.2723 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.27364090 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403643.46431691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.52708849 PAW double counting = 61282.55582155 -59660.49245940 entropy T*S EENTRO = -0.00869677 eigenvalues EBANDS = -2448.11146741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.97685907 eV energy without entropy = -389.96816230 energy(sigma->0) = -389.97396015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) :-0.4622271E+01 (-0.1222247E+00) number of electron 674.0000010 magnetization 41.3292667 augmentation part 200.3817974 magnetization 27.8853208 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.468620 electrons x Angstroem Tr[quadrupol] -14368.985549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006424 eV added-field ion interaction 26.352716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62519E+00 rms(broyden)= 0.62519E+00 rms(prec ) = 0.66606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7733 2.2093 2.2093 1.0734 1.0734 0.5811 0.5811 0.6001 0.5398 0.1163 0.3094 0.3094 0.2442 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.99860630 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403643.70862231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.42641823 PAW double counting = 61221.54337241 -59599.42055393 entropy T*S EENTRO = -0.01929530 eigenvalues EBANDS = -2453.16258550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.59912965 eV energy without entropy = -394.57983434 energy(sigma->0) = -394.59269788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11393 total energy-change (2. order) :-0.2674303E+01 (-0.7755145E-01) number of electron 674.0000010 magnetization 37.0827695 augmentation part 200.3306539 magnetization 24.7043707 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.429380 electrons x Angstroem Tr[quadrupol] -14369.621741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005394 eV added-field ion interaction 24.146085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62335E+00 rms(broyden)= 0.62334E+00 rms(prec ) = 0.65658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8296 2.7377 2.4874 1.2756 1.2756 0.5898 0.5898 0.6195 0.6195 0.1163 0.3135 0.3135 0.2529 0.2044 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.79300633 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403659.33928881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.81405769 PAW double counting = 61148.85915979 -59526.17397267 entropy T*S EENTRO = -0.01879712 eigenvalues EBANDS = -2436.95112804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.27343236 eV energy without entropy = -397.25463524 energy(sigma->0) = -397.26716665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12244 total energy-change (2. order) :-0.4151823E+01 (-0.1453511E+00) number of electron 674.0000010 magnetization 32.9740402 augmentation part 200.2391438 magnetization 22.0482636 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.353238 electrons x Angstroem Tr[quadrupol] -14370.984788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003650 eV added-field ion interaction 19.864236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50270E+00 rms(broyden)= 0.50269E+00 rms(prec ) = 0.51623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8754 3.7094 2.2896 1.4029 1.4029 0.5984 0.5984 0.5935 0.5935 0.5552 0.1163 0.3032 0.3032 0.2570 0.2052 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.51290008 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403689.75180893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.97124595 PAW double counting = 61040.08486274 -59416.45940188 entropy T*S EENTRO = -0.01568936 eigenvalues EBANDS = -2404.51089441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.42525535 eV energy without entropy = -401.40956600 energy(sigma->0) = -401.42002557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12095 total energy-change (2. order) :-0.3982760E+01 (-0.1148193E+00) number of electron 674.0000010 magnetization 26.6632728 augmentation part 200.0813448 magnetization 17.0798419 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.262112 electrons x Angstroem Tr[quadrupol] -14372.288938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002010 eV added-field ion interaction 13.957756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43930E+00 rms(broyden)= 0.43929E+00 rms(prec ) = 0.45179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9482 4.8287 2.2641 1.5385 1.5385 0.7333 0.7333 0.5909 0.5909 0.6063 0.1163 0.3645 0.3058 0.3058 0.2503 0.2061 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.60806109 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403716.54822726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85590534 PAW double counting = 60979.02776154 -59354.93924920 entropy T*S EENTRO = -0.01232773 eigenvalues EBANDS = -2373.14346917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.40801492 eV energy without entropy = -405.39568719 energy(sigma->0) = -405.40390568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13130 total energy-change (2. order) :-0.4507068E+01 (-0.2083722E+00) number of electron 674.0000010 magnetization 23.0780826 augmentation part 199.9271255 magnetization 16.2905993 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.037225 electrons x Angstroem Tr[quadrupol] -14374.244032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.538004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54004E+00 rms(broyden)= 0.54002E+00 rms(prec ) = 0.56780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9452 5.3321 2.3256 1.5731 1.5731 0.7625 0.7625 0.5882 0.5882 0.5958 0.1163 0.3880 0.3059 0.3059 0.2468 0.2087 0.1976 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.19027811 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403746.45207794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13107843 PAW double counting = 60909.54551291 -59285.35808072 entropy T*S EENTRO = -0.02733785 eigenvalues EBANDS = -2331.68798634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91508294 eV energy without entropy = -409.88774509 energy(sigma->0) = -409.90597032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11630 total energy-change (2. order) :-0.1232009E+01 (-0.5234435E-01) number of electron 674.0000010 magnetization 22.6425187 augmentation part 199.8935024 magnetization 17.4660401 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.128468 electrons x Angstroem Tr[quadrupol] -14375.612959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction -4.924583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53750E+00 rms(broyden)= 0.53749E+00 rms(prec ) = 0.57289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8966 5.2970 2.3155 1.5701 1.5701 0.7638 0.7638 0.5885 0.5885 0.5976 0.1163 0.3950 0.3055 0.3055 0.2455 0.2245 0.2049 0.1981 0.0885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.72724932 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403764.54330935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15214493 PAW double counting = 60848.10845972 -59223.71062016 entropy T*S EENTRO = -0.02901775 eigenvalues EBANDS = -2307.59552918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.14709200 eV energy without entropy = -411.11807425 energy(sigma->0) = -411.13741942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10632 total energy-change (2. order) : 0.1093915E+00 (-0.3180560E-02) number of electron 674.0000010 magnetization 23.1927481 augmentation part 199.8887235 magnetization 18.2342301 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.149630 electrons x Angstroem Tr[quadrupol] -14375.843246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction -5.289329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52638E+00 rms(broyden)= 0.52638E+00 rms(prec ) = 0.55940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8814 5.2477 2.2985 1.5612 1.5612 0.5396 0.7758 0.7758 0.5882 0.5882 0.5945 0.4172 0.1163 0.3040 0.3040 0.2561 0.2561 0.2053 0.1989 0.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.36233055 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403767.23648777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28646010 PAW double counting = 60839.91666259 -59215.48898474 entropy T*S EENTRO = -0.02855529 eigenvalues EBANDS = -2304.59265642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.03770051 eV energy without entropy = -411.00914522 energy(sigma->0) = -411.02818208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.2003059E+00 (-0.9380968E-03) number of electron 674.0000010 magnetization 25.8954172 augmentation part 199.8999271 magnetization 20.6035804 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.131370 electrons x Angstroem Tr[quadrupol] -14375.577745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction -4.643862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51960E+00 rms(broyden)= 0.51960E+00 rms(prec ) = 0.55711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 5.3288 2.2487 1.7774 1.5441 1.5441 0.8166 0.8166 0.5865 0.5865 0.5753 0.4292 0.4292 0.1163 0.3102 0.3102 0.3080 0.2511 0.2060 0.1979 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.00794808 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403763.69246975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46461098 PAW double counting = 60848.77872527 -59224.38199089 entropy T*S EENTRO = -0.02949923 eigenvalues EBANDS = -2308.72824951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83739457 eV energy without entropy = -410.80789534 energy(sigma->0) = -410.82756149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12909 total energy-change (2. order) : 0.5658533E+00 (-0.1264095E-01) number of electron 674.0000010 magnetization 28.8522992 augmentation part 199.9389068 magnetization 21.8129161 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.069644 electrons x Angstroem Tr[quadrupol] -14374.578981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -2.461896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47533E+00 rms(broyden)= 0.47532E+00 rms(prec ) = 0.52157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 6.0691 3.3683 2.1397 1.5750 1.5750 0.8885 0.8885 0.5830 0.5830 0.5988 0.5988 0.6018 0.1163 0.3509 0.3058 0.3058 0.2607 0.2521 0.2060 0.1978 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.19027648 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403751.84523717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06125490 PAW double counting = 60887.11135732 -59262.77915036 entropy T*S EENTRO = -0.02554002 eigenvalues EBANDS = -2322.72803291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27154131 eV energy without entropy = -410.24600128 energy(sigma->0) = -410.26302796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14670 total energy-change (2. order) :-0.2005278E+00 (-0.2152778E-01) number of electron 674.0000010 magnetization 32.4949957 augmentation part 199.9267700 magnetization 23.7949114 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.050449 electrons x Angstroem Tr[quadrupol] -14374.431237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -1.632832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50224E+00 rms(broyden)= 0.50223E+00 rms(prec ) = 0.52116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1012 6.1380 5.3348 2.1536 1.5958 1.5958 0.9306 0.9306 0.5851 0.5851 0.6503 0.6503 0.5944 0.1163 0.3934 0.3021 0.3021 0.3060 0.2535 0.2391 0.2060 0.1979 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01940789 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403755.69084934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22135020 PAW double counting = 60939.20686701 -59315.05029747 entropy T*S EENTRO = -0.00806465 eigenvalues EBANDS = -2319.91401324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47206912 eV energy without entropy = -410.46400447 energy(sigma->0) = -410.46938090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13756 total energy-change (2. order) : 0.3619231E+00 (-0.1208186E-01) number of electron 674.0000010 magnetization 31.6945973 augmentation part 199.9197755 magnetization 21.8928956 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.010079 electrons x Angstroem Tr[quadrupol] -14373.793398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.296157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61932E+00 rms(broyden)= 0.61931E+00 rms(prec ) = 0.62910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 6.2927 4.8072 2.1384 1.6004 1.6004 0.9306 0.9306 0.5849 0.5849 0.6467 0.6467 0.5970 0.1163 0.3949 0.3078 0.3027 0.3027 0.2532 0.2404 0.2060 0.1979 0.1649 0.0950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35615485 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403749.87662595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.89253680 PAW double counting = 60976.80875655 -59352.71014916 entropy T*S EENTRO = -0.00781959 eigenvalues EBANDS = -2327.31652998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11014601 eV energy without entropy = -410.10232643 energy(sigma->0) = -410.10753948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.3893360E+00 (-0.6610958E-03) number of electron 674.0000010 magnetization 23.8654387 augmentation part 199.9175247 magnetization 14.2502533 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.026684 electrons x Angstroem Tr[quadrupol] -14374.028520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.784036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59511E+00 rms(broyden)= 0.59511E+00 rms(prec ) = 0.60625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0756 8.9570 1.7659 1.7659 2.0961 1.7040 1.7040 0.9684 0.9684 0.5855 0.5855 0.6584 0.6584 0.5230 0.5110 0.1163 0.3347 0.3066 0.3066 0.2580 0.2511 0.2060 0.1978 0.2208 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86825817 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403752.64064228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46272700 PAW double counting = 60970.01912128 -59345.91665900 entropy T*S EENTRO = -0.00863637 eigenvalues EBANDS = -2324.02718129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49948203 eV energy without entropy = -410.49084565 energy(sigma->0) = -410.49660324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16276 total energy-change (2. order) :-0.1226737E+01 (-0.4731515E-01) number of electron 674.0000010 magnetization 17.3616610 augmentation part 199.8892117 magnetization 10.3462519 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.250582 electrons x Angstroem Tr[quadrupol] -14376.896115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001837 eV added-field ion interaction -4.372112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50072E+00 rms(broyden)= 0.50071E+00 rms(prec ) = 0.51505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 11.8212 2.0227 2.0227 2.0905 1.8047 1.8047 1.0143 1.0143 0.6744 0.6744 0.5853 0.5853 0.5167 0.5167 0.1163 0.3960 0.3077 0.3077 0.3116 0.2536 0.2481 0.2060 0.1983 0.1983 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27836598 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403783.54047255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97753946 PAW double counting = 60902.21493726 -59278.22439673 entropy T*S EENTRO = -0.02266165 eigenvalues EBANDS = -2289.15306141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72621917 eV energy without entropy = -411.70355752 energy(sigma->0) = -411.71866529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15780 total energy-change (2. order) :-0.9639007E+00 (-0.3001823E-01) number of electron 674.0000010 magnetization 9.3750545 augmentation part 199.8488943 magnetization 5.4552705 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.393628 electrons x Angstroem Tr[quadrupol] -14378.561575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004533 eV added-field ion interaction -23.310005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55853E+00 rms(broyden)= 0.55851E+00 rms(prec ) = 0.56554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 15.1637 2.0754 2.0754 2.0244 1.9229 1.9229 1.0392 1.0392 0.6988 0.6988 0.5832 0.5832 0.5269 0.5269 0.5326 0.1163 0.3655 0.3047 0.3047 0.2907 0.2525 0.2452 0.2060 0.1650 0.1975 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.33777671 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403805.07260342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84065692 PAW double counting = 60851.04482471 -59227.24659317 entropy T*S EENTRO = -0.02655505 eigenvalues EBANDS = -2248.31115703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69011987 eV energy without entropy = -412.66356481 energy(sigma->0) = -412.68126818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15524 total energy-change (2. order) :-0.6115277E+00 (-0.2537151E-01) number of electron 674.0000010 magnetization 6.0650158 augmentation part 199.8634559 magnetization 4.8169488 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.513269 electrons x Angstroem Tr[quadrupol] -14379.926153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007707 eV added-field ion interaction -38.051938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43690E+00 rms(broyden)= 0.43688E+00 rms(prec ) = 0.44520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 16.1752 2.0557 2.0557 2.0157 1.9324 1.9324 1.0409 1.0409 0.7098 0.7098 0.5823 0.5823 0.5288 0.5288 0.5296 0.3749 0.1163 0.3026 0.3026 0.2926 0.2527 0.2456 0.2059 0.1976 0.2021 0.1653 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.59266969 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403812.59377092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00739289 PAW double counting = 60818.38456262 -59195.10039540 entropy T*S EENTRO = 0.01539458 eigenvalues EBANDS = -2225.35103148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30164755 eV energy without entropy = -413.31704212 energy(sigma->0) = -413.30677907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12684 total energy-change (2. order) :-0.6670462E+00 (-0.4015266E-02) number of electron 674.0000010 magnetization 5.9742589 augmentation part 199.9078862 magnetization 5.0047915 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.549446 electrons x Angstroem Tr[quadrupol] -14380.256813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008832 eV added-field ion interaction -44.012623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28612E+00 rms(broyden)= 0.28612E+00 rms(prec ) = 0.29425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 16.1919 2.0561 2.0561 2.0147 1.9339 1.9339 1.0414 1.0414 0.7102 0.7102 0.5824 0.5824 0.5234 0.5234 0.5260 0.3740 0.1163 0.3031 0.3031 0.2921 0.2526 0.2452 0.2060 0.1976 0.1968 0.1650 0.1385 0.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.63086008 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403810.47421896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24276964 PAW double counting = 60804.61098293 -59181.53162252 entropy T*S EENTRO = 0.01395234 eigenvalues EBANDS = -2221.20494767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.96869370 eV energy without entropy = -413.98264604 energy(sigma->0) = -413.97334448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10351 total energy-change (2. order) :-0.7452404E-01 (-0.2229021E-03) number of electron 674.0000010 magnetization 6.4472342 augmentation part 199.9125254 magnetization 5.4977929 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.543224 electrons x Angstroem Tr[quadrupol] -14380.119869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008633 eV added-field ion interaction -45.134970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27251E+00 rms(broyden)= 0.27251E+00 rms(prec ) = 0.28006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 16.3758 2.1451 2.1451 1.9871 1.9871 1.9393 1.0381 1.0381 0.6695 0.6695 0.7117 0.7117 0.5835 0.5835 0.5451 0.5451 0.5206 0.1163 0.3640 0.3050 0.3050 0.2965 0.2522 0.2494 0.2333 0.2060 0.1651 0.1976 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.50871193 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403808.02304466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15760739 PAW double counting = 60806.30641018 -59183.25803896 entropy T*S EENTRO = 0.01337634 eigenvalues EBANDS = -2222.49177042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04321774 eV energy without entropy = -414.05659408 energy(sigma->0) = -414.04767652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11754 total energy-change (2. order) :-0.1442219E+00 (-0.8455052E-03) number of electron 674.0000010 magnetization 5.6662526 augmentation part 199.9358806 magnetization 4.6991983 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.523337 electrons x Angstroem Tr[quadrupol] -14379.657586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008012 eV added-field ion interaction -43.482655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26820E+00 rms(broyden)= 0.26820E+00 rms(prec ) = 0.27721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 18.5533 2.1092 2.1092 2.2087 2.2087 1.5871 1.1251 1.1251 1.0018 1.0018 0.7008 0.7008 0.5832 0.5832 0.5814 0.5814 0.5615 0.1163 0.3771 0.3206 0.3063 0.3063 0.2827 0.2523 0.2446 0.2060 0.1976 0.1947 0.1651 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.16164778 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403794.81346751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96802218 PAW double counting = 60825.79819784 -59202.96007436 entropy T*S EENTRO = 0.01468823 eigenvalues EBANDS = -2237.09998427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.18743964 eV energy without entropy = -414.20212787 energy(sigma->0) = -414.19233572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14024 total energy-change (2. order) :-0.2857034E+00 (-0.2708159E-02) number of electron 674.0000010 magnetization 3.9210942 augmentation part 200.0163916 magnetization 3.0729316 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.491703 electrons x Angstroem Tr[quadrupol] -14378.920484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007073 eV added-field ion interaction -40.854265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20453E+00 rms(broyden)= 0.20452E+00 rms(prec ) = 0.21615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 20.8140 2.3411 2.3411 1.8103 1.8103 1.4805 1.4805 1.4627 1.0169 1.0169 0.6846 0.6846 0.5835 0.5835 0.5958 0.5958 0.5594 0.4844 0.1163 0.3496 0.3065 0.3065 0.3063 0.2784 0.2527 0.2438 0.2060 0.1976 0.1949 0.1651 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.79097637 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403763.03329223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47075161 PAW double counting = 60863.51244013 -59241.33013424 entropy T*S EENTRO = 0.01190709 eigenvalues EBANDS = -2270.63932221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47314302 eV energy without entropy = -414.48505011 energy(sigma->0) = -414.47711205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13169 total energy-change (2. order) :-0.1567800E+00 (-0.1724228E-02) number of electron 674.0000010 magnetization 2.9968285 augmentation part 200.0670915 magnetization 2.4010757 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.477918 electrons x Angstroem Tr[quadrupol] -14378.845106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006682 eV added-field ion interaction -38.282969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13338E+00 rms(broyden)= 0.13338E+00 rms(prec ) = 0.13881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 21.7796 2.5386 2.5386 1.6830 1.6830 1.7215 1.7215 1.4608 1.0338 1.0338 0.6741 0.6741 0.5858 0.5858 0.6286 0.6286 0.5848 0.5848 0.1163 0.3700 0.3480 0.3073 0.3073 0.2957 0.2621 0.2525 0.2437 0.2060 0.1976 0.1951 0.1651 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.36266328 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403746.31587491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16360523 PAW double counting = 60858.48585363 -59236.50826183 entropy T*S EENTRO = 0.00466018 eigenvalues EBANDS = -2289.56609910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.62992305 eV energy without entropy = -414.63458324 energy(sigma->0) = -414.63147645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12413 total energy-change (2. order) :-0.1820448E+00 (-0.1101407E-02) number of electron 674.0000010 magnetization 2.7078810 augmentation part 200.1016762 magnetization 2.3029671 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.420611 electrons x Angstroem Tr[quadrupol] -14378.224640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005176 eV added-field ion interaction -32.437565 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10605E+00 rms(broyden)= 0.10604E+00 rms(prec ) = 0.11454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 21.9145 2.7276 2.7276 1.6736 1.6736 1.7344 1.7344 1.4862 1.0258 1.0258 0.6711 0.6711 0.5856 0.5856 0.6508 0.6508 0.5857 0.5857 0.1163 0.4024 0.3703 0.3177 0.3062 0.3062 0.2813 0.2624 0.2528 0.2434 0.2060 0.1976 0.1949 0.1651 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.20957376 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403719.76497050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85041800 PAW double counting = 60857.61444933 -59235.75210774 entropy T*S EENTRO = 0.00146254 eigenvalues EBANDS = -2321.71432371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81196784 eV energy without entropy = -414.81343038 energy(sigma->0) = -414.81245536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.6896352E-01 (-0.5883353E-03) number of electron 674.0000010 magnetization 2.1948560 augmentation part 200.1143960 magnetization 1.8518641 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.382565 electrons x Angstroem Tr[quadrupol] -14377.726473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004282 eV added-field ion interaction -27.220600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89763E-01 rms(broyden)= 0.89761E-01 rms(prec ) = 0.95498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 22.2141 2.9806 2.9806 1.6862 1.6862 1.7228 1.7228 1.5984 0.9855 0.9855 0.7137 0.7137 0.7197 0.7197 0.5844 0.5844 0.6021 0.6021 0.5405 0.1163 0.3779 0.3429 0.3072 0.3072 0.2934 0.2676 0.2525 0.2438 0.2060 0.1651 0.1976 0.1947 0.1898 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.42743286 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403700.82854665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70721558 PAW double counting = 60863.57243460 -59241.79217824 entropy T*S EENTRO = 0.00023554 eigenvalues EBANDS = -2345.71105551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.88093136 eV energy without entropy = -414.88116690 energy(sigma->0) = -414.88100988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12501 total energy-change (2. order) :-0.1135493E+00 (-0.1116502E-02) number of electron 674.0000010 magnetization 1.1538689 augmentation part 200.1301329 magnetization 0.9162464 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.321526 electrons x Angstroem Tr[quadrupol] -14376.802029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003024 eV added-field ion interaction -20.958838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70521E-01 rms(broyden)= 0.70517E-01 rms(prec ) = 0.73432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 22.9109 3.0758 3.0758 2.0306 1.7084 1.7084 1.6848 1.6848 0.9379 0.9379 0.8442 0.8442 0.7314 0.7314 0.5843 0.5843 0.6183 0.6183 0.5734 0.4224 0.1163 0.3610 0.3288 0.3071 0.3071 0.2939 0.2626 0.2522 0.2438 0.2060 0.1976 0.1950 0.1651 0.1739 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.69045201 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403670.74138225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48772369 PAW double counting = 60870.03989732 -59248.32985707 entropy T*S EENTRO = -0.00110676 eigenvalues EBANDS = -2381.88373806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99448067 eV energy without entropy = -414.99337391 energy(sigma->0) = -414.99411175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12536 total energy-change (2. order) :-0.1193824E+00 (-0.1425632E-02) number of electron 674.0000010 magnetization 0.4407892 augmentation part 200.1428739 magnetization 0.3996311 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.261180 electrons x Angstroem Tr[quadrupol] -14375.768007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001996 eV added-field ion interaction -15.466676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47554E-01 rms(broyden)= 0.47550E-01 rms(prec ) = 0.49764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 23.3245 3.1528 3.1528 2.5840 1.7196 1.7196 1.6051 1.6051 0.9645 0.9645 0.9230 0.9230 0.7090 0.7090 0.5844 0.5844 0.6330 0.6330 0.6327 0.5516 0.1163 0.3878 0.3483 0.3080 0.3080 0.3044 0.2894 0.2615 0.2524 0.2438 0.2060 0.1976 0.1950 0.1651 0.1736 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.18364267 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403638.35064243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26184869 PAW double counting = 60861.19738310 -59239.39244764 entropy T*S EENTRO = -0.00180954 eigenvalues EBANDS = -2419.75536836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11386305 eV energy without entropy = -415.11205351 energy(sigma->0) = -415.11325987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11857 total energy-change (2. order) :-0.1107949E+00 (-0.9618893E-03) number of electron 674.0000010 magnetization 0.1326172 augmentation part 200.1538194 magnetization 0.2191180 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.220693 electrons x Angstroem Tr[quadrupol] -14374.957463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001425 eV added-field ion interaction -12.410641 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47762E-01 rms(broyden)= 0.47760E-01 rms(prec ) = 0.53238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 23.3711 3.3833 3.3833 2.8449 1.7254 1.7254 1.5416 1.5416 1.4348 1.0348 1.0348 0.7004 0.7004 0.7483 0.7483 0.5846 0.5846 0.6085 0.6085 0.5607 0.4498 0.1163 0.3593 0.3369 0.3070 0.3070 0.2980 0.2731 0.2565 0.2521 0.2436 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.24024916 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403615.91950375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08970712 PAW double counting = 60854.22842370 -59232.33519503 entropy T*S EENTRO = -0.00130404 eigenvalues EBANDS = -2445.27056561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22465799 eV energy without entropy = -415.22335396 energy(sigma->0) = -415.22422331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12157 total energy-change (2. order) :-0.9968563E-01 (-0.1089558E-02) number of electron 674.0000010 magnetization -0.0501529 augmentation part 200.1662315 magnetization 0.0747086 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.164441 electrons x Angstroem Tr[quadrupol] -14373.801215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000791 eV added-field ion interaction -8.756690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39780E-01 rms(broyden)= 0.39778E-01 rms(prec ) = 0.42348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 23.4905 5.4262 2.6511 2.6511 1.9905 1.7272 1.7272 1.6002 1.6002 1.0167 1.0167 0.8366 0.8366 0.7095 0.7095 0.5845 0.5845 0.6124 0.6124 0.5734 0.5734 0.1163 0.3852 0.3618 0.3252 0.3068 0.3068 0.2929 0.2668 0.2525 0.2437 0.2474 0.2060 0.1976 0.1950 0.1651 0.1736 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.89483389 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403588.53969263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.92597520 PAW double counting = 60862.20893456 -59240.34635331 entropy T*S EENTRO = -0.00113880 eigenvalues EBANDS = -2476.21043299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32434362 eV energy without entropy = -415.32320482 energy(sigma->0) = -415.32396402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12440 total energy-change (2. order) :-0.9133715E-01 (-0.1221253E-02) number of electron 674.0000010 magnetization -0.2243712 augmentation part 200.1726241 magnetization -0.1049361 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.110131 electrons x Angstroem Tr[quadrupol] -14372.600378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction -5.207417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39511E-01 rms(broyden)= 0.39509E-01 rms(prec ) = 0.41892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 23.8020 6.8925 2.7688 2.7688 2.0743 1.7241 1.7241 1.6322 1.6322 0.9946 0.9946 0.9274 0.9274 0.7056 0.7056 0.5846 0.5846 0.6192 0.6192 0.6109 0.6109 0.4476 0.1163 0.3758 0.3428 0.3246 0.3070 0.3070 0.2934 0.2642 0.2524 0.2441 0.2454 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.44454289 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403562.07335631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.78419596 PAW double counting = 60876.00467520 -59254.22175794 entropy T*S EENTRO = -0.00141816 eigenvalues EBANDS = -2506.09609288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41568077 eV energy without entropy = -415.41426262 energy(sigma->0) = -415.41520805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.6738998E-01 (-0.6168458E-03) number of electron 674.0000010 magnetization -0.1353191 augmentation part 200.1696564 magnetization -0.0282532 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.103189 electrons x Angstroem Tr[quadrupol] -14372.122947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction -4.263435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30912E-01 rms(broyden)= 0.30912E-01 rms(prec ) = 0.32684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 23.6914 7.9431 2.9790 2.9790 2.0172 1.7252 1.7252 1.5882 1.5882 1.1790 1.0321 1.0321 0.7021 0.7021 0.7525 0.7525 0.5846 0.5846 0.6138 0.6138 0.6251 0.5410 0.4602 0.1163 0.3757 0.3459 0.3070 0.3070 0.3105 0.2918 0.2651 0.2525 0.2436 0.2447 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.38856811 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403553.15964504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.71388956 PAW double counting = 60875.19541743 -59253.38232434 entropy T*S EENTRO = -0.00132179 eigenvalues EBANDS = -2515.98118516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48307076 eV energy without entropy = -415.48174897 energy(sigma->0) = -415.48263016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10957 total energy-change (2. order) :-0.3601962E-01 (-0.1994142E-03) number of electron 674.0000010 magnetization -0.0070819 augmentation part 200.1680811 magnetization 0.0644285 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.109107 electrons x Angstroem Tr[quadrupol] -14371.976001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction -4.182423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23194E-01 rms(broyden)= 0.23194E-01 rms(prec ) = 0.25272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5146 23.4487 8.7944 3.0567 3.0567 1.7268 1.7268 1.8700 1.6135 1.5124 1.5124 1.0179 1.0179 0.9665 0.7047 0.7047 0.5846 0.5846 0.6870 0.6870 0.6165 0.6165 0.5923 0.4996 0.1163 0.3804 0.3489 0.3392 0.3064 0.3064 0.3032 0.2911 0.2644 0.2524 0.2437 0.2445 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46954350 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403551.58503965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.68398163 PAW double counting = 60873.91381554 -59252.08575310 entropy T*S EENTRO = -0.00139030 eigenvalues EBANDS = -2517.65777846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51909037 eV energy without entropy = -415.51770007 energy(sigma->0) = -415.51862694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10925 total energy-change (2. order) :-0.3061688E-01 (-0.1203479E-03) number of electron 674.0000010 magnetization 0.0316324 augmentation part 200.1660994 magnetization 0.0667155 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.116246 electrons x Angstroem Tr[quadrupol] -14371.868184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -4.109236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15939E-01 rms(broyden)= 0.15939E-01 rms(prec ) = 0.17287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 23.3000 9.6868 3.1660 3.1660 2.0615 2.0615 1.7277 1.7277 1.5077 1.5077 1.0769 1.0117 1.0117 0.7056 0.7056 0.7513 0.7513 0.5846 0.5846 0.6095 0.6095 0.6154 0.5385 0.4367 0.1163 0.3788 0.3483 0.3070 0.3070 0.3155 0.2927 0.2757 0.2640 0.2525 0.2445 0.2436 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.54268326 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403550.95108277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.66048450 PAW double counting = 60874.55280081 -59252.73176240 entropy T*S EENTRO = -0.00155860 eigenvalues EBANDS = -2518.36480253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54970726 eV energy without entropy = -415.54814865 energy(sigma->0) = -415.54918772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11023 total energy-change (2. order) :-0.4237845E-01 (-0.7659435E-04) number of electron 674.0000010 magnetization 0.0026137 augmentation part 200.1614396 magnetization 0.0199631 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.127031 electrons x Angstroem Tr[quadrupol] -14371.848225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction -4.111482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12425E-01 rms(broyden)= 0.12425E-01 rms(prec ) = 0.13950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5349 23.2988 10.2693 3.2836 3.2836 2.1771 2.1771 1.7279 1.7279 1.5278 1.5278 1.1206 1.0208 1.0208 0.8000 0.8000 0.7053 0.7053 0.5846 0.5846 0.6097 0.6097 0.6021 0.5695 0.1163 0.4308 0.4091 0.3730 0.3445 0.3071 0.3071 0.3105 0.2926 0.2687 0.2604 0.2524 0.2436 0.2444 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.54036105 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403552.05029341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.63270208 PAW double counting = 60874.29851383 -59252.47114610 entropy T*S EENTRO = -0.00158149 eigenvalues EBANDS = -2517.28417213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59208571 eV energy without entropy = -415.59050422 energy(sigma->0) = -415.59155854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10892 total energy-change (2. order) :-0.3789174E-01 (-0.4429273E-04) number of electron 674.0000010 magnetization -0.0223112 augmentation part 200.1575330 magnetization -0.0059130 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.139187 electrons x Angstroem Tr[quadrupol] -14371.903287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000567 eV added-field ion interaction -4.089620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85377E-02 rms(broyden)= 0.85370E-02 rms(prec ) = 0.96980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 23.3176 10.8943 3.3964 3.3964 2.2048 2.2048 1.7280 1.7280 1.5096 1.5096 1.3525 1.0266 1.0266 0.8647 0.8647 0.7060 0.7060 0.5846 0.5846 0.6184 0.6184 0.6375 0.6375 0.4922 0.4922 0.1163 0.3790 0.3507 0.3232 0.3072 0.3072 0.3047 0.2914 0.2653 0.2528 0.2522 0.2436 0.2444 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56212790 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403554.15346976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61006019 PAW double counting = 60872.76514737 -59250.92085749 entropy T*S EENTRO = -0.00156182 eigenvalues EBANDS = -2515.23495432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.62997745 eV energy without entropy = -415.62841563 energy(sigma->0) = -415.62945684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10268 total energy-change (2. order) :-0.2222518E-01 (-0.2253566E-04) number of electron 674.0000010 magnetization -0.0319385 augmentation part 200.1557843 magnetization -0.0136357 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.150688 electrons x Angstroem Tr[quadrupol] -14371.632607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction -10.721858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74864E-02 rms(broyden)= 0.74859E-02 rms(prec ) = 0.87336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5563 23.2951 10.6876 2.9469 2.7235 1.6406 1.6406 1.9264 1.9264 1.5333 1.2189 1.2189 0.7130 0.7130 0.8788 0.7175 0.7175 0.6878 0.5876 0.5876 0.5461 0.4449 0.4449 0.3795 0.3543 0.3160 0.1646 0.1762 0.1762 0.1680 0.1971 0.1987 0.2065 0.3014 0.2886 0.2733 0.2652 0.2524 0.2443 0.2435 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.92979239 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403556.28120267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.59916507 PAW double counting = 60871.81865558 -59249.96661345 entropy T*S EENTRO = -0.00152083 eigenvalues EBANDS = -2506.49400918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65220263 eV energy without entropy = -415.65068179 energy(sigma->0) = -415.65169568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10949 total energy-change (2. order) :-0.7569831E-02 (-0.2513687E-04) number of electron 674.0000010 magnetization -0.0433973 augmentation part 200.1527644 magnetization -0.0273481 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.169085 electrons x Angstroem Tr[quadrupol] -14371.567766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000836 eV added-field ion interaction -15.562290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62651E-02 rms(broyden)= 0.62640E-02 rms(prec ) = 0.80364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5731 23.2951 11.3627 3.4219 2.7160 1.6522 1.6522 2.0864 2.0864 1.4317 1.4317 1.1404 0.9626 0.9626 0.7122 0.7122 0.6827 0.6827 0.5952 0.5952 0.5358 0.5173 0.4816 0.3815 0.3590 0.3356 0.3146 0.1650 0.1680 0.1753 0.1803 0.1972 0.1999 0.2067 0.2923 0.2759 0.2759 0.2652 0.2523 0.2463 0.2442 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.08918790 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403560.76819775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60957410 PAW double counting = 60869.87586376 -59248.00899536 entropy T*S EENTRO = -0.00150766 eigenvalues EBANDS = -2497.19922790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65977246 eV energy without entropy = -415.65826479 energy(sigma->0) = -415.65926990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9172 total energy-change (2. order) :-0.6339108E-02 (-0.6867107E-05) number of electron 674.0000010 magnetization -0.0457585 augmentation part 200.1511371 magnetization -0.0302252 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.175930 electrons x Angstroem Tr[quadrupol] -14371.535350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000905 eV added-field ion interaction -17.766948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39481E-02 rms(broyden)= 0.39477E-02 rms(prec ) = 0.43245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5694 23.3398 11.7411 3.7450 2.6577 1.6454 1.6454 2.0740 2.0740 1.5267 1.5267 1.1076 0.9830 0.9830 0.7203 0.7203 0.6807 0.6807 0.6382 0.5901 0.5901 0.5413 0.4763 0.4763 0.3821 0.3537 0.3338 0.1632 0.1710 0.1710 0.1684 0.3152 0.1964 0.1980 0.2063 0.2915 0.2777 0.2710 0.2652 0.2527 0.2462 0.2435 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.88446122 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403562.59713473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.60933438 PAW double counting = 60869.74422725 -59247.87594432 entropy T*S EENTRO = -0.00154449 eigenvalues EBANDS = -2493.17304134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66611157 eV energy without entropy = -415.66456707 energy(sigma->0) = -415.66559673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7980 total energy-change (2. order) :-0.1792907E-02 (-0.3279185E-05) number of electron 674.0000010 magnetization -0.0417778 augmentation part 200.1507254 magnetization -0.0275743 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.180183 electrons x Angstroem Tr[quadrupol] -14371.537294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000950 eV added-field ion interaction -18.734098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32788E-02 rms(broyden)= 0.32785E-02 rms(prec ) = 0.35051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 23.3788 11.8675 3.9392 2.6227 1.6375 1.6375 2.0381 2.0381 1.6038 1.6038 1.1278 1.0158 1.0158 0.7215 0.7215 0.8026 0.6954 0.6954 0.6018 0.6018 0.5338 0.4964 0.4964 0.3839 0.3655 0.3467 0.1635 0.1715 0.1715 0.1682 0.1965 0.1980 0.2063 0.3192 0.3078 0.2915 0.2759 0.2759 0.2652 0.2525 0.2462 0.2433 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.91726704 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403563.69935054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61031580 PAW double counting = 60869.38654203 -59247.51729152 entropy T*S EENTRO = -0.00155773 eigenvalues EBANDS = -2491.10736001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66790447 eV energy without entropy = -415.66634674 energy(sigma->0) = -415.66738523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6831 total energy-change (2. order) :-0.7173232E-03 (-0.1402940E-05) number of electron 674.0000010 magnetization -0.0320262 augmentation part 200.1509679 magnetization -0.0194291 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.183420 electrons x Angstroem Tr[quadrupol] -14371.559603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000984 eV added-field ion interaction -19.070630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29684E-02 rms(broyden)= 0.29681E-02 rms(prec ) = 0.35040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 23.3797 11.9344 4.2466 2.6596 1.6520 1.6520 2.0130 2.0130 1.6043 1.6043 1.3711 1.0701 1.0701 0.7168 0.7168 0.8392 0.7034 0.7034 0.6200 0.6200 0.5616 0.5616 0.4801 0.4801 0.3831 0.3542 0.1594 0.1671 0.1709 0.1709 0.3418 0.1959 0.1977 0.2061 0.3159 0.2952 0.2866 0.2866 0.2667 0.2640 0.2522 0.2436 0.2436 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.58070085 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403564.48848190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61086027 PAW double counting = 60869.04643722 -59247.17729906 entropy T*S EENTRO = -0.00156357 eigenvalues EBANDS = -2489.98280608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66862180 eV energy without entropy = -415.66705823 energy(sigma->0) = -415.66810061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6603 total energy-change (2. order) :-0.5931319E-03 (-0.9096396E-06) number of electron 674.0000010 magnetization -0.0132041 augmentation part 200.1510091 magnetization -0.0030339 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.186445 electrons x Angstroem Tr[quadrupol] -14371.616740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction -18.828898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23478E-02 rms(broyden)= 0.23475E-02 rms(prec ) = 0.28300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 17.9263 11.1785 4.1327 2.7709 1.5713 1.5713 1.7471 1.7471 1.5263 1.3133 1.0681 1.0681 0.6799 0.6799 0.7238 0.7238 0.6957 0.5458 0.5458 0.5118 0.4266 0.3821 0.3821 0.3503 0.1642 0.1679 0.1679 0.1716 0.3285 0.3150 0.1959 0.1982 0.2921 0.2813 0.2650 0.2527 0.2527 0.2450 0.2432 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.82239957 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403565.39844164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61190449 PAW double counting = 60868.77918695 -59246.90931996 entropy T*S EENTRO = -0.00156637 eigenvalues EBANDS = -2489.31690843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66921493 eV energy without entropy = -415.66764855 energy(sigma->0) = -415.66869280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6629 total energy-change (2. order) :-0.4451789E-03 (-0.8761664E-06) number of electron 674.0000010 magnetization -0.0055818 augmentation part 200.1509825 magnetization 0.0002968 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.189396 electrons x Angstroem Tr[quadrupol] -14371.682237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001049 eV added-field ion interaction -18.561831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12179E-02 rms(broyden)= 0.12174E-02 rms(prec ) = 0.13456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 17.8001 11.6865 4.1734 2.7582 1.6042 1.6042 1.7606 1.7606 1.7483 1.2404 1.0425 1.0425 0.9499 0.6827 0.6827 0.6808 0.6808 0.6326 0.5258 0.4965 0.4965 0.4268 0.3836 0.3608 0.3497 0.1653 0.1653 0.1663 0.1714 0.1957 0.1984 0.3208 0.3068 0.2923 0.2774 0.2650 0.2394 0.2508 0.2483 0.2436 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.08943408 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403566.44378862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61359603 PAW double counting = 60868.60556713 -59246.73464995 entropy T*S EENTRO = -0.00155957 eigenvalues EBANDS = -2488.54178967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66966011 eV energy without entropy = -415.66810054 energy(sigma->0) = -415.66914025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6423 total energy-change (2. order) :-0.3648765E-03 (-0.4526408E-06) number of electron 674.0000010 magnetization -0.0077808 augmentation part 200.1509212 magnetization -0.0040316 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.190844 electrons x Angstroem Tr[quadrupol] -14371.723327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001066 eV added-field ion interaction -18.134309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10326E-02 rms(broyden)= 0.10321E-02 rms(prec ) = 0.12369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 17.8991 11.7246 4.3571 2.7611 1.6252 1.6252 1.7819 1.7819 1.8083 1.3263 1.3263 0.9881 0.9881 0.6716 0.6716 0.6772 0.6772 0.6334 0.5751 0.5751 0.5044 0.4264 0.3784 0.3882 0.3507 0.3406 0.1635 0.1635 0.1670 0.1724 0.3135 0.1957 0.1982 0.2909 0.2899 0.2661 0.2652 0.2344 0.2523 0.2463 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.51694011 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403566.88436919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61431343 PAW double counting = 60868.56065945 -59246.68924635 entropy T*S EENTRO = -0.00156239 eigenvalues EBANDS = -2488.53029051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67002498 eV energy without entropy = -415.66846260 energy(sigma->0) = -415.66950419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5462 total energy-change (2. order) :-0.2189193E-03 (-0.2126911E-06) number of electron 674.0000010 magnetization -0.0135639 augmentation part 200.1509057 magnetization -0.0101648 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.191909 electrons x Angstroem Tr[quadrupol] -14371.767626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001077 eV added-field ion interaction -17.662954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70351E-03 rms(broyden)= 0.70273E-03 rms(prec ) = 0.81409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 17.9352 11.7391 4.5057 2.7703 1.6131 1.6131 2.0939 1.7525 1.7525 1.4341 1.4341 1.0601 1.0601 0.6927 0.6927 0.7285 0.7285 0.6375 0.6206 0.6206 0.5313 0.5188 0.4274 0.3842 0.3684 0.3507 0.1585 0.1650 0.1671 0.1727 0.3213 0.3146 0.1952 0.1988 0.2196 0.2924 0.2806 0.2632 0.2647 0.2487 0.2437 0.2437 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.98828278 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403567.29600665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61483002 PAW double counting = 60868.43001556 -59246.55838049 entropy T*S EENTRO = -0.00156217 eigenvalues EBANDS = -2488.59095342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67024390 eV energy without entropy = -415.66868173 energy(sigma->0) = -415.66972318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6526 total energy-change (2. order) :-0.2939738E-03 (-0.4802066E-06) number of electron 674.0000010 magnetization -0.0128214 augmentation part 200.1510275 magnetization -0.0088405 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.189683 electrons x Angstroem Tr[quadrupol] -14372.299922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001053 eV added-field ion interaction -7.271142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25755E-02 rms(broyden)= 0.25752E-02 rms(prec ) = 0.37587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 18.3941 11.8277 4.6161 2.7861 1.6372 1.6372 2.0936 1.8867 1.8867 1.2934 1.2934 1.1948 1.1948 0.6861 0.6861 0.7232 0.6873 0.6873 0.6394 0.6394 0.5611 0.5611 0.0437 0.5343 0.3872 0.3872 0.3683 0.3517 0.1651 0.1678 0.1735 0.3195 0.3131 0.1944 0.1981 0.2926 0.2205 0.2781 0.2633 0.2648 0.2491 0.2462 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.38011971 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403567.62777990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61495159 PAW double counting = 60868.35671619 -59246.48508519 entropy T*S EENTRO = -0.00155585 eigenvalues EBANDS = -2498.65143489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67053788 eV energy without entropy = -415.66898203 energy(sigma->0) = -415.67001926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3758 total energy-change (2. order) : 0.8796851E-05 (-0.8530775E-07) number of electron 674.0000010 magnetization -0.0128214 augmentation part 200.1510275 magnetization -0.0088405 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.188211 electrons x Angstroem Tr[quadrupol] -14372.556251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001036 eV added-field ion interaction -2.160775 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49050366 Ewald energy TEWEN = 353626.79289715 -Hartree energ DENC = -403567.60221064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.61489074 PAW double counting = 60868.40022838 -59246.52887262 entropy T*S EENTRO = -0.00155527 eigenvalues EBANDS = -2503.78704380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67052908 eV energy without entropy = -415.66897381 energy(sigma->0) = -415.67001066 -------------------------------------------------------------------------------------------------------- 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 -73.8315 2 -73.8208 3 -73.8252 4 -73.8345 5 -73.8309 6 -73.8337 7 -73.8297 8 -73.8331 9 -73.8391 10 -73.8204 11 -73.8313 12 -73.8185 13 -73.8356 14 -73.8300 15 -73.8358 16 -73.8261 17 -74.3433 18 -74.3568 19 -74.3399 20 -74.3444 21 -74.3419 22 -74.3528 23 -74.3363 24 -74.3608 25 -74.3464 26 -74.3438 27 -74.3483 28 -74.3418 29 -74.3553 30 -74.3509 31 -74.3499 32 -74.3547 33 -74.3624 34 -74.3423 35 -74.3706 36 -74.3479 37 -74.3405 38 -74.3340 39 -74.3448 40 -74.3455 41 -74.3448 42 -74.3413 43 -74.3484 44 -74.3428 45 -74.3288 46 -74.3448 47 -74.3707 48 -74.3354 49 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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) -37.70711 E6 (eV) : -19.9378 E8 (eV) : -17.7694 % 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 389195.64606388498.01108************ -417.41580 -169.76304 12.25189 Hartree399462.65037398950.31489************ -285.92497 -153.36275 35.31847 E(xc) -2989.73984 -2990.29280 -3008.29164 -0.57106 -0.19875 -0.14503 Local ************************806752.47633 686.02202 322.10723 -52.76816 n-local 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-.154E+02 -.126E-02 0.459E-03 -.371E-01 ----------------------------------------------------------------------------------------------- -.655E+02 -.335E+02 0.878E+00 0.000E+00 0.711E-13 0.200E-10 0.655E+02 0.335E+02 -.102E+02 -.238E-02 0.346E-02 0.934E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00160 6.36621 0.02014 0.001601 -0.003783 -0.003871 9.61846 8.76679 0.01577 0.002952 -0.002369 0.005064 8.23233 6.36705 0.02036 -0.000837 -0.000930 -0.016381 6.84433 8.76718 0.02691 0.000388 -0.002360 -0.006449 12.38655 3.96468 0.02120 0.004996 -0.001741 -0.001878 11.00361 1.56244 0.03064 0.002497 -0.000711 0.000188 9.61778 3.96465 0.02322 -0.000826 -0.001779 -0.012110 2.68863 1.56521 0.02082 -0.001049 0.004472 -0.004227 15.15969 8.76654 0.03141 0.004177 -0.002361 -0.000024 13.77161 6.36766 0.01684 0.004309 -0.002679 -0.003189 12.38690 8.76607 0.02273 0.003169 -0.000514 0.005542 5.45864 6.36672 0.01684 0.003377 -0.003890 -0.007935 8.23069 1.56240 0.02678 0.001733 0.001841 -0.002942 6.84664 3.96362 0.02077 -0.001615 0.001181 -0.004881 5.45975 1.56322 0.02575 0.001343 -0.002359 -0.006711 4.07306 3.96397 0.01685 0.002581 0.001619 -0.011891 12.38740 7.16130 2.31773 0.002818 -0.002407 -0.006404 11.00334 4.75773 2.31815 0.000121 -0.001895 -0.014462 9.61825 7.16448 2.31457 -0.003224 -0.001892 -0.005390 13.77338 4.76028 2.30760 0.004779 -0.000466 0.000071 11.00324 9.56070 2.32344 0.000519 0.002517 -0.000991 4.07713 2.36120 2.31957 -0.007312 -0.002578 -0.020072 8.23492 9.56578 2.31471 -0.004021 0.003353 -0.009472 12.39295 2.35720 2.32189 -0.000520 0.005692 0.004548 8.23231 4.76017 2.31237 -0.003944 -0.000056 -0.003658 6.84338 7.16142 2.31391 0.004542 -0.001603 0.000145 5.45869 4.75870 2.30725 -0.000399 0.004186 -0.011140 15.15993 7.15912 2.31713 0.002819 -0.000038 -0.003403 9.61915 2.35518 2.32164 -0.001729 0.005244 -0.001753 13.77288 9.56058 2.32671 0.004264 -0.000332 -0.003699 6.84550 2.35879 2.32201 0.001331 0.001484 -0.008294 16.54698 9.55488 2.33495 0.001720 -0.000603 -0.002663 5.46114 3.15257 4.57366 0.000709 0.001568 -0.016731 4.06876 5.55248 4.55359 0.004728 0.006531 0.006175 2.68349 3.15210 4.57329 -0.000008 0.003834 0.003559 12.38372 5.55057 4.56892 0.001354 0.001328 -0.009146 6.84591 0.75593 4.58690 0.004263 0.005976 -0.005016 11.00183 7.95670 4.58117 0.002417 0.001195 -0.011060 4.07284 0.75855 4.58204 -0.001511 -0.006437 -0.008582 13.77369 7.96175 4.57697 -0.000730 -0.003284 -0.001529 9.62169 5.55323 4.56643 -0.016792 0.004097 0.014725 8.24102 3.15072 4.57069 -0.013812 0.008678 0.006699 6.84572 5.55587 4.55637 -0.001449 -0.004537 0.020379 11.00536 3.14543 4.57934 -0.012827 0.017436 0.004777 8.23060 7.97087 4.56304 0.004497 -0.032557 0.023557 1.30012 0.75462 4.58681 -0.001390 -0.001459 -0.013763 5.45909 7.95065 4.59136 0.001032 -0.010365 0.003568 9.61872 0.75184 4.59092 -0.004797 0.005153 -0.003942 6.84868 3.93714 6.84328 -0.006004 0.002594 0.011059 5.45488 1.54298 6.88548 0.015889 0.017045 -0.022213 4.05070 3.93915 6.84122 0.029673 -0.011056 -0.023234 8.23086 1.54710 6.88950 -0.001493 0.006129 -0.023311 5.45455 6.34748 6.85103 -0.007989 -0.015824 0.003307 15.15354 8.75362 6.89256 0.000204 0.001683 -0.014806 13.75382 6.35869 6.84168 -0.005450 0.000580 -0.008163 12.38431 8.75445 6.88678 -0.001503 0.010925 -0.016817 2.67928 1.54478 6.88553 0.004227 -0.000470 -0.021070 12.37834 3.94920 6.87786 -0.012200 0.002831 -0.018985 10.99881 1.54803 6.89332 -0.011509 0.012782 -0.025367 9.62308 3.94710 6.87621 -0.012932 0.003866 -0.035839 9.61649 8.75736 6.88093 -0.010674 -0.016995 -0.027387 8.24402 6.36845 6.83100 -0.018252 -0.020059 0.026684 6.84650 8.75715 6.88572 0.002005 -0.017679 -0.030090 11.00229 6.35464 6.87874 -0.016244 -0.011829 -0.026459 8.35031 3.63465 9.63499 0.327804 -0.714024 1.902725 8.19993 5.40284 8.75463 0.586978 0.361159 0.713505 5.54499 4.86613 9.57941 -0.086652 0.233961 -0.062033 4.71915 6.18154 9.56091 -0.088958 -0.112631 0.028861 7.66921 5.10799 9.57045 -0.726281 0.289339 -0.084031 4.71267 5.26440 9.21987 0.162645 0.138336 0.145536 8.63416 3.29763 10.64558 -1.475197 0.484297 -0.300119 6.30299 4.56008 11.45250 1.404800 -1.144930 0.652793 7.78198 4.48991 11.43639 -0.049133 0.508571 -2.599884 ----------------------------------------------------------------------------------- total drift: -0.000339 -0.000093 0.008910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.3776402015 eV energy without entropy= -453.3760849355 energy(sigma->0) = -453.37712178 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 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 7.792 8 0.375 0.214 7.203 7.792 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.204 7.791 11 0.375 0.214 7.202 7.792 12 0.375 0.213 7.204 7.791 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 7.835 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 7.197 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 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 7.835 31 0.366 0.273 7.198 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.275 7.195 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.366 0.273 7.197 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 7.192 7.831 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.214 7.800 50 0.375 0.213 7.204 7.792 51 0.366 0.212 7.209 7.788 52 0.375 0.214 7.202 7.792 53 0.362 0.215 7.206 7.784 54 0.374 0.213 7.206 7.792 55 0.376 0.215 7.208 7.799 56 0.376 0.215 7.201 7.791 57 0.375 0.214 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 0.216 7.208 7.800 61 0.376 0.215 7.201 7.792 62 0.382 0.225 7.213 7.820 63 0.374 0.213 7.204 7.791 64 0.375 0.215 7.202 7.792 65 1.001 0.593 0.300 1.895 66 1.130 0.665 0.319 2.114 67 1.143 0.641 0.344 2.128 68 1.173 0.623 0.349 2.145 69 0.152 0.625 0.000 0.778 70 0.148 0.638 0.000 0.786 71 0.153 0.622 0.000 0.775 72 0.155 0.620 0.000 0.775 73 0.535 0.658 0.077 1.271 -------------------------------------------------- tot 29.27 21.29 462.23 512.80 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): 5306.243 User time (sec): 4267.959 System time (sec): 1038.284 Elapsed time (sec): 5316.090 Maximum memory used (kb): 211600. Average memory used (kb): N/A Minor page faults: 319729 Major page faults: 7 Voluntary context switches: 3101