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 2024.09.26 17:43:50 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 7 2.77 11 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 8 2.77 1 2.77 3 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 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 2 2.77 4 2.77 16 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.80 9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 30 2.79 28 2.79 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 15 2.77 2 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- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.81 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 36 2.77 21 2.77 30 2.77 40 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.77 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78 18 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77 38 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 21 2.77 31 2.77 24 2.77 20 2.77 39 2.78 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 39 2.77 21 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 29 2.77 44 2.77 22 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 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 2.79 11 2.80 13 2.81 31 0.495 0.246 0.080- 33 2.76 42 2.77 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 47 2.78 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 51 2.77 27 2.78 34 2.78 49 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 35 2.77 55 2.77 20 2.77 34 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.078 0.158- 33 2.77 30 2.77 40 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.78 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 17 2.77 45 2.77 21 2.77 40 2.77 41 2.77 36 2.77 37 2.77 39 2.77 61 2.80 56 2.80 64 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 23 2.77 35 2.77 38 2.77 46 2.77 37 2.78 22 2.78 50 2.80 57 2.80 61 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 38 2.77 19 2.77 44 2.78 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.77 38 2.77 47 2.77 62 2.78 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.76 35 2.77 39 2.77 47 2.78 24 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 32 2.78 26 2.78 28 2.78 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.76 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.409 0.236- 66 2.71 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80 51 2.80 62 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.77 53 2.79 34 2.79 55 2.79 49 2.80 52 0.662 0.160 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.911 0.237- 50 2.76 55 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.160 0.237- 51 2.75 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.81 59 0.911 0.161 0.237- 57 2.77 52 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.75 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.911 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81 45 2.81 62 0.412 0.663 0.235- 66 2.25 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.161 0.911 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.79 47 2.79 46 2.80 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.576 0.361 0.327- 71 1.12 66 1.98 66 0.456 0.552 0.303- 69 1.01 65 1.98 62 2.25 49 2.71 67 0.243 0.507 0.331- 70 0.98 68 1.57 68 0.103 0.650 0.331- 70 0.97 67 1.57 69 0.430 0.564 0.337- 66 1.01 70 0.153 0.560 0.316- 68 0.97 67 0.98 71 0.598 0.352 0.365- 65 1.12 72 0.336 0.465 0.388- 73 0.466 0.470 0.388- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660625260 0.663018090 0.000740650 0.410861220 0.913068410 0.000582020 0.410845130 0.663131620 0.000869760 0.160708970 0.913046130 0.001108180 0.910530940 0.412907710 0.000760470 0.910970880 0.162682570 0.001103050 0.660888100 0.412940640 0.000922740 0.160873420 0.162864540 0.000650750 0.910733870 0.913031240 0.001252170 0.910406760 0.663228660 0.000650520 0.660581540 0.913014810 0.000826340 0.160708220 0.663127650 0.000746350 0.660891330 0.162751350 0.000980370 0.411073370 0.412818840 0.000837490 0.410942860 0.162763540 0.000862490 0.160795950 0.412854860 0.000565190 0.744211990 0.745786800 0.079804290 0.744537180 0.495361750 0.079913100 0.494333290 0.746061960 0.079760090 0.994161740 0.495626630 0.079345520 0.494442400 0.995679420 0.079997100 0.244506870 0.245645740 0.079677990 0.244545230 0.996010790 0.079756680 0.994751520 0.245123000 0.079884450 0.494492080 0.495663820 0.079791360 0.244196310 0.745636690 0.079901450 0.244434680 0.495405900 0.079452010 0.994493330 0.745511800 0.079927640 0.744912220 0.245081130 0.080026990 0.744293220 0.995579190 0.080168360 0.494573470 0.245508530 0.079957230 0.994914220 0.994719390 0.080566660 0.328497950 0.327738920 0.157320720 0.077721070 0.577842770 0.156777330 0.077298550 0.327786080 0.157136710 0.827726950 0.577822660 0.157280140 0.578143900 0.078485310 0.157934800 0.577892770 0.828386220 0.157761730 0.327701450 0.078698490 0.157713910 0.827608250 0.829015890 0.157642950 0.578513930 0.578004330 0.157395700 0.579322700 0.327818710 0.157496750 0.327884880 0.578168740 0.157096770 0.828524830 0.327268310 0.157831290 0.327269770 0.829721460 0.157296090 0.077763830 0.078059680 0.157972480 0.078626790 0.827087620 0.158550370 0.828493180 0.077831380 0.158173030 0.413072500 0.409021980 0.235675770 0.411680470 0.160088990 0.236947750 0.160387250 0.408714520 0.234972990 0.661925510 0.160450540 0.237242780 0.161744750 0.659663360 0.236489930 0.910854700 0.911128560 0.237394270 0.909338160 0.661509640 0.235413070 0.661050830 0.911307220 0.237081880 0.161063040 0.160288330 0.236918510 0.910633590 0.410786800 0.236737320 0.911322210 0.160752700 0.237408930 0.662227330 0.410761750 0.237082480 0.411290420 0.911453800 0.236926450 0.411970330 0.662547810 0.235215580 0.161499260 0.911449370 0.237252010 0.661198280 0.661344540 0.236896180 0.576148930 0.361181380 0.327286440 0.456180810 0.551672340 0.303386640 0.243318950 0.506864950 0.331130590 0.103103660 0.649580880 0.330933060 0.429907360 0.564073260 0.337115330 0.152644250 0.559565840 0.315902230 0.598478160 0.351806400 0.365272070 0.335596370 0.465074090 0.388463080 0.466298640 0.469840620 0.387865830 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66062526 0.66301809 0.00074065 0.41086122 0.91306841 0.00058202 0.41084513 0.66313162 0.00086976 0.16070897 0.91304613 0.00110818 0.91053094 0.41290771 0.00076047 0.91097088 0.16268257 0.00110305 0.66088810 0.41294064 0.00092274 0.16087342 0.16286454 0.00065075 0.91073387 0.91303124 0.00125217 0.91040676 0.66322866 0.00065052 0.66058154 0.91301481 0.00082634 0.16070822 0.66312765 0.00074635 0.66089133 0.16275135 0.00098037 0.41107337 0.41281884 0.00083749 0.41094286 0.16276354 0.00086249 0.16079595 0.41285486 0.00056519 0.74421199 0.74578680 0.07980429 0.74453718 0.49536175 0.07991310 0.49433329 0.74606196 0.07976009 0.99416174 0.49562663 0.07934552 0.49444240 0.99567942 0.07999710 0.24450687 0.24564574 0.07967799 0.24454523 0.99601079 0.07975668 0.99475152 0.24512300 0.07988445 0.49449208 0.49566382 0.07979136 0.24419631 0.74563669 0.07990145 0.24443468 0.49540590 0.07945201 0.99449333 0.74551180 0.07992764 0.74491222 0.24508113 0.08002699 0.74429322 0.99557919 0.08016836 0.49457347 0.24550853 0.07995723 0.99491422 0.99471939 0.08056666 0.32849795 0.32773892 0.15732072 0.07772107 0.57784277 0.15677733 0.07729855 0.32778608 0.15713671 0.82772695 0.57782266 0.15728014 0.57814390 0.07848531 0.15793480 0.57789277 0.82838622 0.15776173 0.32770145 0.07869849 0.15771391 0.82760825 0.82901589 0.15764295 0.57851393 0.57800433 0.15739570 0.57932270 0.32781871 0.15749675 0.32788488 0.57816874 0.15709677 0.82852483 0.32726831 0.15783129 0.32726977 0.82972146 0.15729609 0.07776383 0.07805968 0.15797248 0.07862679 0.82708762 0.15855037 0.82849318 0.07783138 0.15817303 0.41307250 0.40902198 0.23567577 0.41168047 0.16008899 0.23694775 0.16038725 0.40871452 0.23497299 0.66192551 0.16045054 0.23724278 0.16174475 0.65966336 0.23648993 0.91085470 0.91112856 0.23739427 0.90933816 0.66150964 0.23541307 0.66105083 0.91130722 0.23708188 0.16106304 0.16028833 0.23691851 0.91063359 0.41078680 0.23673732 0.91132221 0.16075270 0.23740893 0.66222733 0.41076175 0.23708248 0.41129042 0.91145380 0.23692645 0.41197033 0.66254781 0.23521558 0.16149926 0.91144937 0.23725201 0.66119828 0.66134454 0.23689618 0.57614893 0.36118138 0.32728644 0.45618081 0.55167234 0.30338664 0.24331895 0.50686495 0.33113059 0.10310366 0.64958088 0.33093306 0.42990736 0.56407326 0.33711533 0.15264425 0.55956584 0.31590223 0.59847816 0.35180640 0.36527207 0.33559637 0.46507409 0.38846308 0.46629864 0.46984062 0.38786583 position of ions in cartesian coordinates (Angst): 10.99969239 6.36599223 0.02151767 9.61672495 8.76685944 0.01690909 8.23103471 6.36708229 0.02526863 6.84318876 8.76664552 0.03219530 12.38389724 3.96454835 0.02209349 11.00166451 1.56200259 0.03204626 9.61631488 3.96486452 0.02680782 2.68641860 1.56374978 0.01890586 15.15855639 8.76650255 0.03637856 13.77016189 6.36801402 0.01889918 12.38505174 8.76634480 0.02400717 5.45777009 6.36704417 0.02168327 8.22943912 1.56266299 0.02848211 6.84596905 3.96369506 0.02433110 5.45835329 1.56278003 0.02505742 4.07136829 3.96404090 0.01642013 12.38523413 7.16069899 2.31850714 11.00062099 4.75623380 2.32166833 9.61637960 7.16334095 2.31722302 13.76965157 4.75877705 2.30517877 11.00133096 9.56005204 2.32410874 4.07254756 2.35857648 2.31483782 8.23258325 9.56323371 2.31712396 12.38753630 2.35355737 2.32083598 8.23007077 4.75913414 2.31813149 6.84077875 7.15925771 2.32132987 5.45627991 4.75665771 2.30827256 15.15855358 7.15805857 2.32209076 9.61736116 2.35315535 2.32497711 13.77084610 9.55908968 2.32908425 6.84425004 2.35725905 2.32295042 16.54468951 9.55083428 2.34065583 5.45882753 3.14679712 4.57054643 4.06492757 5.54817830 4.55475964 2.67406662 3.14724993 4.56520050 12.38005540 5.54798522 4.56936748 6.84490224 0.75357955 4.58838694 10.99915544 7.95378032 4.58335883 4.06945389 0.75562640 4.58196955 13.77121625 7.95982612 4.57990799 9.61806294 5.54972953 4.57272478 8.24013846 3.14756323 4.57566053 6.84027542 5.55130812 4.56404014 10.99996615 3.14227854 4.58537972 8.22792543 7.96660068 4.56983087 1.29487957 0.74949285 4.58948163 5.45664531 7.94131177 4.60627073 9.61687435 0.74730082 4.59530809 6.84708550 3.92723937 6.84694965 5.45170487 1.53710024 6.88390374 4.04388531 3.92428728 6.82653220 8.22815054 1.54057168 6.89247507 5.45005788 6.33378166 6.87060297 15.14934861 8.74823390 6.89687622 13.74878513 6.35150879 6.83931758 12.38078877 8.74994931 6.88780054 2.67423981 1.53901421 6.88305425 12.37327815 3.94418435 6.87779024 10.99486153 1.54347288 6.89730213 9.61908422 3.94394383 6.88781797 9.61253294 8.75135670 6.88328492 8.24027337 6.36147682 6.83358002 6.84309906 8.75131417 6.89274323 10.99676817 6.34992357 6.88240551 8.38989546 3.46789611 9.50846061 8.11579797 5.29690197 8.81411377 5.50743258 4.86668219 9.62014245 4.74401833 6.23697437 9.61440372 7.89325076 5.41596985 9.79401358 4.79427606 5.37269170 9.17772185 8.58548765 3.37788190 10.61203480 6.29883750 4.46542573 11.28578959 7.77434336 4.51119174 11.26843803 -------------------------------------------------------------------------------------------------------- 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 4605 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4225666E+04 (-0.2538755E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14345.951618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006194 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852090 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404397.07777009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90123267 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00157180 eigenvalues EBANDS = 2474.39389421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.66611523 eV energy without entropy = 4225.66768703 energy(sigma->0) = 4225.66663916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4329409E+04 (-0.3923518E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14345.951618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006194 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852090 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404397.07777009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90123267 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00310411 eigenvalues EBANDS = -1855.01942910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.74253217 eV energy without entropy = -103.74563627 energy(sigma->0) = -103.74356687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3223642E+03 (-0.3017191E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14345.951618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006194 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852090 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404397.07777009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90123267 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00635115 eigenvalues EBANDS = -2177.38684550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.10670153 eV energy without entropy = -426.11305268 energy(sigma->0) = -426.10881858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10928 total energy-change (2. order) :-0.8476411E+01 (-0.8379266E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14345.951618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006194 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852090 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404397.07777009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90123267 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00884661 eigenvalues EBANDS = -2185.86575154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.58311211 eV energy without entropy = -434.59195872 energy(sigma->0) = -434.58606098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.2890253E+00 (-0.2881016E+00) number of electron 674.0000010 magnetization 69.7841000 augmentation part 188.6478135 magnetization 54.6081413 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14345.951618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99458E+01 rms(broyden)= 0.99453E+01 rms(prec ) = 0.10015E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65852090 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404397.07777009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90123267 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00896154 eigenvalues EBANDS = -2186.15489178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87213742 eV energy without entropy = -434.88109896 energy(sigma->0) = -434.87512460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9700 total energy-change (2. order) : 0.5746178E+02 (-0.1153066E+02) number of electron 674.0000010 magnetization 66.5664809 augmentation part 198.6223638 magnetization 48.1356610 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.227405 electrons x Angstroem Tr[quadrupol] -14336.308520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001513 eV added-field ion interaction 1.925584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68354E+01 rms(broyden)= 0.68353E+01 rms(prec ) = 0.70722E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 1.0524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57639864 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403653.88679681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.15184394 PAW double counting = 52066.54180453 -50357.82885483 entropy T*S EENTRO = 0.00023130 eigenvalues EBANDS = -2791.90486544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.41035301 eV energy without entropy = -377.41058431 energy(sigma->0) = -377.41043011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.1732863E+03 (-0.2044979E+02) number of electron 674.0000010 magnetization 64.0645796 augmentation part 192.4318792 magnetization 50.2771501 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.957482 electrons x Angstroem Tr[quadrupol] -14356.109665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.255890 eV added-field ion interaction -51.515057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99382E+01 rms(broyden)= 0.99380E+01 rms(prec ) = 0.11913E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8393 1.3663 0.3123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.88138008 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404424.72997077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.93472753 PAW double counting = 57047.16373213 -55382.75100756 entropy T*S EENTRO = -0.00430558 eigenvalues EBANDS = -2083.13107967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -550.69663819 eV energy without entropy = -550.69233261 energy(sigma->0) = -550.69520299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10250 total energy-change (2. order) : 0.5144625E+02 (-0.9911549E+01) number of electron 674.0000010 magnetization 62.6268068 augmentation part 198.6535031 magnetization 47.7975400 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 3.060429 electrons x Angstroem Tr[quadrupol] -14354.487380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.274014 eV added-field ion interaction 89.833095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84506E+01 rms(broyden)= 0.84493E+01 rms(prec ) = 0.10568E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7417 1.5921 0.4345 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1443.21140752 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404012.22705149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.62054666 PAW double counting = 59868.14606898 -58235.78209678 entropy T*S EENTRO = 0.00202780 eigenvalues EBANDS = -2556.16117390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.25038557 eV energy without entropy = -499.25241336 energy(sigma->0) = -499.25106150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) : 0.9343965E+02 (-0.4274588E+01) number of electron 674.0000010 magnetization 60.3279183 augmentation part 201.1845434 magnetization 48.9505288 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.471690 electrons x Angstroem Tr[quadrupol] -14342.391950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.063364 eV added-field ion interaction -56.371624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48417E+01 rms(broyden)= 0.48400E+01 rms(prec ) = 0.67037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 1.9358 0.7319 0.3475 0.1359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.21733957 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403792.46142815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.65582603 PAW double counting = 61009.01922485 -59389.11609423 entropy T*S EENTRO = -0.03974088 eigenvalues EBANDS = -2525.02574964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.81073680 eV energy without entropy = -405.77099592 energy(sigma->0) = -405.79748984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.2296817E+02 (-0.5683979E+01) number of electron 674.0000011 magnetization 58.1325913 augmentation part 199.4051851 magnetization 43.5663627 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.519271 electrons x Angstroem Tr[quadrupol] -14359.290898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.067527 eV added-field ion interaction 67.260094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59112E+01 rms(broyden)= 0.59109E+01 rms(prec ) = 0.75540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7445 2.1699 0.8173 0.3447 0.2731 0.1176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.84489346 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404101.75851058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.19395037 PAW double counting = 61755.08450494 -60138.36215363 entropy T*S EENTRO = -0.01659957 eigenvalues EBANDS = -2357.70487747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.77890682 eV energy without entropy = -428.76230725 energy(sigma->0) = -428.77337363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9635 total energy-change (2. order) : 0.4411445E+02 (-0.1108384E+01) number of electron 674.0000011 magnetization 57.4978638 augmentation part 200.4297516 magnetization 42.9801716 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.164820 electrons x Angstroem Tr[quadrupol] -14355.854830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000795 eV added-field ion interaction 3.362685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36326E+01 rms(broyden)= 0.36325E+01 rms(prec ) = 0.42118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 1.9263 0.7673 0.7673 0.2748 0.2748 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.01421689 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404117.18285452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.70441171 PAW double counting = 62417.48060885 -60806.58411454 entropy T*S EENTRO = 0.00502419 eigenvalues EBANDS = -2232.04163089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.66445265 eV energy without entropy = -384.66947685 energy(sigma->0) = -384.66612738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) : 0.7146201E+01 (-0.7666698E+00) number of electron 674.0000011 magnetization 56.4811647 augmentation part 200.9896472 magnetization 40.8124666 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.382397 electrons x Angstroem Tr[quadrupol] -14351.459821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004278 eV added-field ion interaction -0.184798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29394E+01 rms(broyden)= 0.29393E+01 rms(prec ) = 0.37962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6488 1.8819 0.7930 0.7930 0.4028 0.2755 0.2755 0.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46325135 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404011.89160987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.69563355 PAW double counting = 61868.73253627 -60249.85260291 entropy T*S EENTRO = -0.00182255 eigenvalues EBANDS = -2336.60352336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.51825188 eV energy without entropy = -377.51642933 energy(sigma->0) = -377.51764437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) : 0.2127699E+01 (-0.4579598E+00) number of electron 674.0000010 magnetization 55.1081534 augmentation part 200.9784987 magnetization 38.7186392 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.233887 electrons x Angstroem Tr[quadrupol] -14349.124987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001600 eV added-field ion interaction 1.282636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19181E+01 rms(broyden)= 0.19180E+01 rms(prec ) = 0.23025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6375 1.9848 0.7889 0.7889 0.6774 0.2711 0.2711 0.1201 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.93336298 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403968.34305541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.60927068 PAW double counting = 61749.28008142 -60127.38179636 entropy T*S EENTRO = -0.00728758 eigenvalues EBANDS = -2380.42101399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.39055260 eV energy without entropy = -375.38326502 energy(sigma->0) = -375.38812341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) :-0.9494340E+00 (-0.2333451E+00) number of electron 674.0000010 magnetization 53.7511605 augmentation part 200.8271517 magnetization 37.5994561 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.140323 electrons x Angstroem Tr[quadrupol] -14348.892101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000576 eV added-field ion interaction 0.067813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12622E+01 rms(broyden)= 0.12620E+01 rms(prec ) = 0.13781E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6079 2.0056 0.8312 0.8312 0.5297 0.3611 0.2909 0.2909 0.1201 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.71956391 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403969.79011806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.05386569 PAW double counting = 61928.33965383 -60307.50995264 entropy T*S EENTRO = -0.01594180 eigenvalues EBANDS = -2375.07694317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.33998659 eV energy without entropy = -376.32404479 energy(sigma->0) = -376.33467266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10266 total energy-change (2. order) :-0.4221484E+01 (-0.9834326E-01) number of electron 674.0000010 magnetization 51.1429487 augmentation part 200.8060216 magnetization 34.6742858 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.207959 electrons x Angstroem Tr[quadrupol] -14349.231515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001265 eV added-field ion interaction -0.519976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11728E+01 rms(broyden)= 0.11728E+01 rms(prec ) = 0.13714E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6758 2.0522 0.9399 0.9399 0.6772 0.6772 0.6088 0.2725 0.2725 0.1201 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13108601 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403981.24827447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.97933694 PAW double counting = 61986.04685166 -60365.73541744 entropy T*S EENTRO = -0.00405296 eigenvalues EBANDS = -2363.67088608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.56147069 eV energy without entropy = -380.55741773 energy(sigma->0) = -380.56011970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11153 total energy-change (2. order) :-0.4858300E+01 (-0.2057525E+00) number of electron 674.0000010 magnetization 48.1762920 augmentation part 200.5883300 magnetization 32.6154728 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.072898 electrons x Angstroem Tr[quadrupol] -14350.206798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -0.182272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11176E+01 rms(broyden)= 0.11176E+01 rms(prec ) = 0.12037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7046 2.1680 1.1189 1.1189 0.9001 0.6628 0.6628 0.2746 0.2746 0.1201 0.1984 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46989936 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404016.92880624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.93095940 PAW double counting = 62059.43668137 -60439.71553767 entropy T*S EENTRO = 0.00253976 eigenvalues EBANDS = -2329.55539275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.41977110 eV energy without entropy = -385.42231087 energy(sigma->0) = -385.42061769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.4147570E+01 (-0.1397556E+00) number of electron 674.0000010 magnetization 46.2572361 augmentation part 200.4013185 magnetization 31.1168148 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.013817 electrons x Angstroem Tr[quadrupol] -14350.872151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.006677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83855E+00 rms(broyden)= 0.83852E+00 rms(prec ) = 0.89802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6904 2.1568 1.2332 1.0533 1.0533 0.6186 0.6186 0.4386 0.1201 0.2728 0.2728 0.1962 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65899890 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404043.61643076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.11164144 PAW double counting = 62090.26320202 -60470.76016002 entropy T*S EENTRO = 0.00013049 eigenvalues EBANDS = -2304.16460906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.56734135 eV energy without entropy = -389.56747183 energy(sigma->0) = -389.56738484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10339 total energy-change (2. order) :-0.2413854E+01 (-0.6224652E-01) number of electron 674.0000010 magnetization 43.7113834 augmentation part 200.3514178 magnetization 29.0382638 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.033717 electrons x Angstroem Tr[quadrupol] -14350.714880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -0.184905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73072E+00 rms(broyden)= 0.73071E+00 rms(prec ) = 0.80563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7123 2.0331 2.0331 0.8874 0.8874 0.6726 0.6726 0.6174 0.3717 0.2723 0.2723 0.1201 0.1968 0.2231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46738843 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404043.55971375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.75964505 PAW double counting = 62003.27771493 -60382.81257958 entropy T*S EENTRO = 0.00060765 eigenvalues EBANDS = -2306.05414346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.98119508 eV energy without entropy = -391.98180273 energy(sigma->0) = -391.98139763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.3568835E+01 (-0.9551028E-01) number of electron 674.0000010 magnetization 41.3748529 augmentation part 200.3019293 magnetization 27.5072906 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.034641 electrons x Angstroem Tr[quadrupol] -14350.587647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction -0.086616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62011E+00 rms(broyden)= 0.62010E+00 rms(prec ) = 0.68467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 2.1971 2.1971 0.8714 0.8714 0.7637 0.7637 0.5587 0.5587 0.1201 0.2733 0.2733 0.1967 0.2485 0.2251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56567651 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404039.00427483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.50666554 PAW double counting = 61866.18002334 -60244.07191141 entropy T*S EENTRO = -0.00902199 eigenvalues EBANDS = -2313.65707302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.55003020 eV energy without entropy = -395.54100821 energy(sigma->0) = -395.54702287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.2916469E+01 (-0.7376831E-01) number of electron 674.0000010 magnetization 40.5547435 augmentation part 200.2751866 magnetization 27.8494790 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.016963 electrons x Angstroem Tr[quadrupol] -14350.543683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.548525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59400E+00 rms(broyden)= 0.59398E+00 rms(prec ) = 0.61908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6931 2.1795 2.1795 0.8991 0.8991 0.7925 0.7925 0.5620 0.5620 0.2742 0.2742 0.1201 0.2423 0.2423 0.1976 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10379411 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404037.18358957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.59132820 PAW double counting = 61791.71037960 -60168.59898360 entropy T*S EENTRO = -0.02004636 eigenvalues EBANDS = -2317.00926697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.46649895 eV energy without entropy = -398.44645258 energy(sigma->0) = -398.45981683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10388 total energy-change (2. order) :-0.3930889E+00 (-0.1061563E-01) number of electron 674.0000010 magnetization 38.7255028 augmentation part 200.2678376 magnetization 26.4410740 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.013401 electrons x Angstroem Tr[quadrupol] -14350.614662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.633255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57632E+00 rms(broyden)= 0.57632E+00 rms(prec ) = 0.59758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7152 2.2287 2.2287 1.0400 1.0400 0.7909 0.7909 0.5128 0.5128 0.5409 0.4383 0.1201 0.2728 0.2728 0.2422 0.1968 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01906698 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404037.25683547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.40563467 PAW double counting = 61786.89680446 -60163.68376524 entropy T*S EENTRO = -0.02193578 eigenvalues EBANDS = -2317.15844308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.85958781 eV energy without entropy = -398.83765203 energy(sigma->0) = -398.85227589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11378 total energy-change (2. order) :-0.1322645E+01 (-0.2895417E-01) number of electron 674.0000010 magnetization 33.2091576 augmentation part 200.2556962 magnetization 21.7090384 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.013511 electrons x Angstroem Tr[quadrupol] -14350.749516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.719110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56743E+00 rms(broyden)= 0.56743E+00 rms(prec ) = 0.59487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7989 2.6537 2.6537 1.3849 1.3849 0.7596 0.7596 0.7503 0.6041 0.6041 0.4476 0.1201 0.2733 0.2733 0.2694 0.2401 0.1966 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93321169 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404038.27964728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.51670346 PAW double counting = 61767.95886720 -60144.54423799 entropy T*S EENTRO = -0.02103487 eigenvalues EBANDS = -2316.68598083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.18223296 eV energy without entropy = -400.16119809 energy(sigma->0) = -400.17522134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13876 total energy-change (2. order) :-0.3763574E+01 (-0.1739644E+00) number of electron 674.0000010 magnetization 26.6746120 augmentation part 200.1819571 magnetization 17.0045042 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.012622 electrons x Angstroem Tr[quadrupol] -14350.998698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.634106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57995E+00 rms(broyden)= 0.57994E+00 rms(prec ) = 0.63735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 5.3040 2.2716 1.4977 1.4977 0.7859 0.7859 0.8592 0.5979 0.5979 0.5058 0.1201 0.2733 0.2733 0.3249 0.2606 0.2258 0.1968 0.2048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01821634 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404039.05272047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.95798066 PAW double counting = 61670.25975306 -60045.84455596 entropy T*S EENTRO = -0.00561514 eigenvalues EBANDS = -2318.21875063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.94580649 eV energy without entropy = -403.94019135 energy(sigma->0) = -403.94393478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14165 total energy-change (2. order) :-0.3527504E+01 (-0.1834646E+00) number of electron 674.0000010 magnetization 22.4706361 augmentation part 200.0196922 magnetization 15.1152106 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.007449 electrons x Angstroem Tr[quadrupol] -14351.316467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.307556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60824E+00 rms(broyden)= 0.60823E+00 rms(prec ) = 0.67550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 7.0701 2.2636 1.5876 1.5876 0.7999 0.7999 0.8415 0.5824 0.5824 0.5098 0.4255 0.1201 0.2733 0.2733 0.2994 0.2436 0.2115 0.1968 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34476924 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404037.56649129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.40236142 PAW double counting = 61556.23021653 -59930.69730782 entropy T*S EENTRO = -0.01902077 eigenvalues EBANDS = -2322.10772377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.47331082 eV energy without entropy = -407.45429004 energy(sigma->0) = -407.46697056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12865 total energy-change (2. order) :-0.1610359E+01 (-0.6910728E-01) number of electron 674.0000010 magnetization 19.2972704 augmentation part 199.9411189 magnetization 13.8113234 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.008120 electrons x Angstroem Tr[quadrupol] -14351.559676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.286788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57156E+00 rms(broyden)= 0.57155E+00 rms(prec ) = 0.61253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 7.9026 2.2905 1.6465 1.6465 0.8099 0.8099 0.7971 0.5632 0.5632 0.4922 0.4922 0.3331 0.2733 0.2733 0.1201 0.2552 0.2285 0.1976 0.2024 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36553730 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404030.84355831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.01817749 PAW double counting = 61506.72034954 -59880.94044623 entropy T*S EENTRO = -0.02875788 eigenvalues EBANDS = -2329.31485717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08366961 eV energy without entropy = -409.05491173 energy(sigma->0) = -409.07408365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11654 total energy-change (2. order) :-0.9996690E+00 (-0.2731245E-01) number of electron 674.0000010 magnetization 17.4825793 augmentation part 199.9289725 magnetization 13.5107001 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.027489 electrons x Angstroem Tr[quadrupol] -14351.442477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.724865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56414E+00 rms(broyden)= 0.56413E+00 rms(prec ) = 0.60234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9760 8.1302 2.2971 1.6728 1.6728 0.8133 0.8133 0.7904 0.5876 0.5876 0.3837 0.3837 0.3597 0.1201 0.2741 0.2741 0.2477 0.2477 0.2464 0.2117 0.1962 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92744029 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404019.09785485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04394764 PAW double counting = 61468.85531088 -59843.06877815 entropy T*S EENTRO = -0.02828994 eigenvalues EBANDS = -2340.65500011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.08333860 eV energy without entropy = -410.05504866 energy(sigma->0) = -410.07390862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10692 total energy-change (2. order) :-0.5854307E+00 (-0.6627991E-02) number of electron 674.0000010 magnetization 13.9367509 augmentation part 199.9322815 magnetization 10.7878218 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.044793 electrons x Angstroem Tr[quadrupol] -14351.341662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -1.047524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56846E+00 rms(broyden)= 0.56846E+00 rms(prec ) = 0.61171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0300 8.9820 2.2858 1.7604 1.7604 0.8193 0.8193 0.8221 0.6100 0.6100 0.6082 0.6082 0.5083 0.4218 0.2733 0.2733 0.1201 0.3161 0.2518 0.2300 0.1970 0.2052 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60474436 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404011.78206419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42115505 PAW double counting = 61454.02945742 -59828.36901581 entropy T*S EENTRO = -0.02337674 eigenvalues EBANDS = -2347.48955502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.66876928 eV energy without entropy = -410.64539254 energy(sigma->0) = -410.66097703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11748 total energy-change (2. order) :-0.5096227E+00 (-0.1469080E-01) number of electron 674.0000010 magnetization 9.4737841 augmentation part 199.9490321 magnetization 7.5931349 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.058207 electrons x Angstroem Tr[quadrupol] -14351.290178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -1.187546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52509E+00 rms(broyden)= 0.52508E+00 rms(prec ) = 0.55598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1136 10.5720 2.1874 1.9683 1.9683 0.9154 0.9154 0.8127 0.8127 0.8661 0.6087 0.6087 0.5124 0.5124 0.1201 0.2733 0.2733 0.3416 0.2830 0.2492 0.2301 0.1969 0.2057 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46468232 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -404000.25129069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.79095532 PAW double counting = 61443.98349450 -59818.75799886 entropy T*S EENTRO = -0.00239502 eigenvalues EBANDS = -2358.34572523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17839201 eV energy without entropy = -411.17599700 energy(sigma->0) = -411.17759368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12074 total energy-change (2. order) :-0.6575108E+00 (-0.1610128E-01) number of electron 674.0000010 magnetization 5.9221416 augmentation part 200.0004540 magnetization 4.6685859 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.062019 electrons x Angstroem Tr[quadrupol] -14351.280959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction -0.895242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43802E+00 rms(broyden)= 0.43801E+00 rms(prec ) = 0.46496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 12.8469 2.3336 2.3336 1.9767 0.9057 0.9057 0.9036 0.8168 0.8168 0.6184 0.6184 0.5890 0.5890 0.3781 0.2733 0.2733 0.1201 0.3075 0.2497 0.2331 0.2071 0.1967 0.1789 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75697289 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403983.92463433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92997100 PAW double counting = 61458.65326446 -59834.37304887 entropy T*S EENTRO = 0.00938482 eigenvalues EBANDS = -2373.82769846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.83590285 eV energy without entropy = -411.84528767 energy(sigma->0) = -411.83903112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11492 total energy-change (2. order) :-0.5201945E+00 (-0.9983296E-02) number of electron 674.0000010 magnetization 5.4530010 augmentation part 200.0789211 magnetization 4.8454177 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.060382 electrons x Angstroem Tr[quadrupol] -14350.891410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000107 eV added-field ion interaction -1.231933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32508E+00 rms(broyden)= 0.32507E+00 rms(prec ) = 0.34320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 14.7326 2.3916 2.3916 1.9270 0.8880 0.8880 0.8931 0.8931 0.7831 0.7831 0.7160 0.5612 0.5612 0.4858 0.3529 0.2733 0.2733 0.1201 0.2971 0.2514 0.2296 0.1969 0.2054 0.1795 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42028724 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403961.34873715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02930870 PAW double counting = 61524.18273893 -59901.61951261 entropy T*S EENTRO = 0.00295264 eigenvalues EBANDS = -2393.96302075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.35609734 eV energy without entropy = -412.35904998 energy(sigma->0) = -412.35708156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10503 total energy-change (2. order) :-0.8163961E+00 (-0.4798109E-02) number of electron 674.0000010 magnetization 4.1628046 augmentation part 200.1153983 magnetization 3.5617580 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.048692 electrons x Angstroem Tr[quadrupol] -14350.580741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -1.138692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26651E+00 rms(broyden)= 0.26651E+00 rms(prec ) = 0.28119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 17.9800 2.3613 2.3613 1.9248 1.1241 1.1241 1.0170 1.0170 0.7771 0.7771 0.5921 0.5921 0.6313 0.5733 0.3822 0.1201 0.2733 0.2733 0.3188 0.2811 0.2497 0.2301 0.1969 0.2056 0.1791 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51356576 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403947.34026288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05183188 PAW double counting = 61542.55093193 -59920.52542085 entropy T*S EENTRO = 0.00290773 eigenvalues EBANDS = -2407.36593263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.17249341 eV energy without entropy = -413.17540114 energy(sigma->0) = -413.17346265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.9585137E+00 (-0.7510795E-02) number of electron 674.0000010 magnetization 3.9578846 augmentation part 200.1869922 magnetization 3.4858066 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.001705 electrons x Angstroem Tr[quadrupol] -14350.014743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.095847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21594E+00 rms(broyden)= 0.21593E+00 rms(prec ) = 0.23812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 20.0711 2.3402 2.3402 1.9077 1.3779 1.3779 1.0654 1.0654 0.7822 0.7822 0.6032 0.6032 0.5907 0.5907 0.5284 0.3613 0.2733 0.2733 0.1201 0.3073 0.2557 0.2480 0.2297 0.1969 0.2055 0.1790 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55647965 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403917.96307518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.85963616 PAW double counting = 61542.14952126 -59920.57171858 entropy T*S EENTRO = 0.00268852 eigenvalues EBANDS = -2437.10442458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13100709 eV energy without entropy = -414.13369561 energy(sigma->0) = -414.13190327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10616 total energy-change (2. order) :-0.6258656E+00 (-0.4284865E-02) number of electron 674.0000010 magnetization 4.0669609 augmentation part 200.2018218 magnetization 3.5574645 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.001524 electrons x Angstroem Tr[quadrupol] -14349.425139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.044739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18269E+00 rms(broyden)= 0.18268E+00 rms(prec ) = 0.19884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 20.8678 2.4047 2.4047 1.7811 1.5828 1.5828 1.0125 1.0125 0.7899 0.7899 0.6067 0.6067 0.6168 0.5941 0.5941 0.3715 0.1201 0.2733 0.2733 0.3161 0.2736 0.2546 0.1969 0.2059 0.2259 0.2259 0.1789 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60758788 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403900.16441460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14030473 PAW double counting = 61556.56883628 -59935.19473615 entropy T*S EENTRO = 0.00317652 eigenvalues EBANDS = -2454.65751295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75687265 eV energy without entropy = -414.76004917 energy(sigma->0) = -414.75793149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) :-0.3119248E+00 (-0.1675721E-02) number of electron 674.0000010 magnetization 3.7755411 augmentation part 200.2024020 magnetization 3.2262346 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.005840 electrons x Angstroem Tr[quadrupol] -14349.083003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.084301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15899E+00 rms(broyden)= 0.15899E+00 rms(prec ) = 0.16974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 21.4906 2.4619 2.4619 1.7293 1.7293 1.5741 0.9737 0.9737 0.8045 0.8045 0.6095 0.6095 0.6214 0.6214 0.6151 0.4397 0.3596 0.2733 0.2733 0.1201 0.3017 0.2623 0.2459 0.2310 0.2057 0.1969 0.1670 0.1792 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.73662704 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403890.41537640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80530157 PAW double counting = 61570.75432510 -59949.46658440 entropy T*S EENTRO = 0.00391162 eigenvalues EBANDS = -2464.42688763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06879745 eV energy without entropy = -415.07270907 energy(sigma->0) = -415.07010132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) :-0.1208109E+00 (-0.7477985E-03) number of electron 674.0000010 magnetization 2.8606627 augmentation part 200.2076734 magnetization 2.3593825 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.041977 electrons x Angstroem Tr[quadrupol] -14348.869511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 1.983622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14370E+00 rms(broyden)= 0.14370E+00 rms(prec ) = 0.16041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 22.3534 2.5433 2.5433 1.7906 1.7906 1.4241 0.9530 0.9530 0.8154 0.8154 0.8230 0.8230 0.5821 0.5821 0.5749 0.5749 0.3735 0.2733 0.2733 0.1201 0.3137 0.2999 0.2497 0.2497 0.2297 0.1969 0.2056 0.1789 0.1676 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.63589797 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403881.67028050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65820098 PAW double counting = 61578.93046247 -59957.72490164 entropy T*S EENTRO = 0.00304933 eigenvalues EBANDS = -2474.96192263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18960837 eV energy without entropy = -415.19265770 energy(sigma->0) = -415.19062482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10798 total energy-change (2. order) :-0.6095069E-01 (-0.8734674E-03) number of electron 674.0000010 magnetization 1.6763818 augmentation part 200.2235600 magnetization 1.3357002 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.067782 electrons x Angstroem Tr[quadrupol] -14348.419557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 4.011995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11736E+00 rms(broyden)= 0.11736E+00 rms(prec ) = 0.13109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 22.9217 2.6374 2.6374 1.6813 1.6813 1.5376 0.9821 0.9821 0.9608 0.9608 0.7908 0.7908 0.5844 0.5844 0.5635 0.5635 0.4708 0.3702 0.2733 0.2733 0.1201 0.3190 0.2841 0.2543 0.2421 0.2308 0.1969 0.2056 0.1790 0.1691 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.66418765 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403865.47167760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54157809 PAW double counting = 61580.72450449 -59959.59724642 entropy T*S EENTRO = 0.00028568 eigenvalues EBANDS = -2493.05207660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25055906 eV energy without entropy = -415.25084475 energy(sigma->0) = -415.25065429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11281 total energy-change (2. order) :-0.9107655E-01 (-0.1072878E-02) number of electron 674.0000010 magnetization 1.0628521 augmentation part 200.2406803 magnetization 0.9449850 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.082618 electrons x Angstroem Tr[quadrupol] -14347.832757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction 5.136637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84168E-01 rms(broyden)= 0.84167E-01 rms(prec ) = 0.90311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 23.2007 2.7337 2.7337 1.6666 1.6666 1.6331 1.0039 1.0039 0.9969 0.9969 0.7842 0.7842 0.5934 0.5934 0.6229 0.5630 0.5630 0.3886 0.2733 0.2733 0.1201 0.3383 0.3002 0.2903 0.2514 0.2431 0.2299 0.1969 0.2056 0.1790 0.1693 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.78876484 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403846.40530077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39451221 PAW double counting = 61578.19324020 -59957.05703577 entropy T*S EENTRO = -0.00142421 eigenvalues EBANDS = -2513.19427776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.34163562 eV energy without entropy = -415.34021140 energy(sigma->0) = -415.34116088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.1343150E+00 (-0.4505087E-03) number of electron 674.0000010 magnetization 0.8773721 augmentation part 200.2430637 magnetization 0.8740120 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.091211 electrons x Angstroem Tr[quadrupol] -14347.453359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction 5.670892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70073E-01 rms(broyden)= 0.70072E-01 rms(prec ) = 0.74213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 23.3774 2.8863 2.8863 1.7289 1.7289 1.5271 1.0218 1.0218 1.0407 1.0407 0.7934 0.7934 0.7044 0.7044 0.5940 0.5940 0.6196 0.5536 0.3754 0.2733 0.2733 0.1201 0.3414 0.3077 0.2743 0.2519 0.2413 0.2305 0.1969 0.2056 0.1790 0.1691 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.32297561 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403835.19947544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24785847 PAW double counting = 61577.42798550 -59956.19666254 entropy T*S EENTRO = -0.00120584 eigenvalues EBANDS = -2525.01731202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47595062 eV energy without entropy = -415.47474478 energy(sigma->0) = -415.47554867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10837 total energy-change (2. order) :-0.7959646E-01 (-0.3473784E-03) number of electron 674.0000010 magnetization 0.5590205 augmentation part 200.2391038 magnetization 0.5772924 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.100065 electrons x Angstroem Tr[quadrupol] -14347.116765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction 6.221342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74184E-01 rms(broyden)= 0.74184E-01 rms(prec ) = 0.79560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 23.6838 3.1408 3.0236 1.9298 1.9298 1.4253 1.4253 1.0142 1.0142 0.8008 0.8008 0.8667 0.8667 0.7868 0.5909 0.5909 0.6058 0.6058 0.3812 0.2733 0.2733 0.3466 0.1201 0.3094 0.2791 0.2521 0.2422 0.2304 0.1969 0.2057 0.2045 0.1790 0.1691 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.87337635 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403826.10033338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17725461 PAW double counting = 61580.59714425 -59959.27042742 entropy T*S EENTRO = -0.00060424 eigenvalues EBANDS = -2534.77184291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.55554707 eV energy without entropy = -415.55494283 energy(sigma->0) = -415.55534566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.5619898E-01 (-0.6417080E-03) number of electron 674.0000010 magnetization 0.1353557 augmentation part 200.2363997 magnetization 0.1903808 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.109387 electrons x Angstroem Tr[quadrupol] -14346.558799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction 6.474559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59439E-01 rms(broyden)= 0.59437E-01 rms(prec ) = 0.62729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4567 24.1584 4.1908 2.3229 2.1089 2.1089 1.5665 1.5665 1.0143 1.0143 0.9693 0.9693 0.7968 0.7968 0.7764 0.5914 0.5914 0.6024 0.6024 0.4660 0.3733 0.2733 0.2733 0.1201 0.3355 0.3074 0.2765 0.2518 0.2418 0.2304 0.1969 0.2056 0.1790 0.1665 0.1691 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.12653633 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403811.23333382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12556203 PAW double counting = 61584.21884128 -59962.77625613 entropy T*S EENTRO = -0.00073878 eigenvalues EBANDS = -2550.01224262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61174606 eV energy without entropy = -415.61100727 energy(sigma->0) = -415.61149980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11785 total energy-change (2. order) :-0.5738001E-01 (-0.6843209E-03) number of electron 674.0000010 magnetization -0.0854385 augmentation part 200.2393928 magnetization 0.0205903 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.114270 electrons x Angstroem Tr[quadrupol] -14346.031169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000382 eV added-field ion interaction 6.081725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45786E-01 rms(broyden)= 0.45784E-01 rms(prec ) = 0.47590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 24.2910 4.5237 2.1773 2.1773 2.1013 2.1013 1.0183 1.0183 1.1634 1.1634 1.1863 0.7952 0.7952 0.8025 0.5918 0.5918 0.6428 0.6428 0.5648 0.3831 0.3719 0.2733 0.2733 0.1201 0.3228 0.3060 0.2752 0.2516 0.2416 0.2304 0.2056 0.1969 0.1790 0.1665 0.1691 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73366995 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403796.69149583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06065731 PAW double counting = 61580.73934574 -59959.16486581 entropy T*S EENTRO = -0.00004211 eigenvalues EBANDS = -2564.28628096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66912606 eV energy without entropy = -415.66908396 energy(sigma->0) = -415.66911203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11456 total energy-change (2. order) :-0.7802437E-01 (-0.4964149E-03) number of electron 674.0000010 magnetization -0.0182027 augmentation part 200.2398087 magnetization 0.0993055 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.107199 electrons x Angstroem Tr[quadrupol] -14345.753339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction 5.065692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41652E-01 rms(broyden)= 0.41651E-01 rms(prec ) = 0.43117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 24.1151 5.3164 2.1615 2.1615 2.1727 1.7364 1.7364 1.2321 1.2321 1.0187 1.0187 0.7961 0.7961 0.7612 0.7612 0.5897 0.5897 0.5866 0.5866 0.5908 0.1201 0.2733 0.2733 0.3824 0.3553 0.3140 0.3019 0.2744 0.2517 0.2416 0.2304 0.2056 0.1969 0.1790 0.1665 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.71768300 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403789.55815779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97555844 PAW double counting = 61574.84018949 -59953.16680520 entropy T*S EENTRO = 0.00012930 eigenvalues EBANDS = -2570.49563332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74715044 eV energy without entropy = -415.74727973 energy(sigma->0) = -415.74719354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11768 total energy-change (2. order) :-0.6711439E-01 (-0.4667845E-03) number of electron 674.0000010 magnetization 0.0760141 augmentation part 200.2327184 magnetization 0.1550465 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.094789 electrons x Angstroem Tr[quadrupol] -14345.573175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000263 eV added-field ion interaction 4.196422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37713E-01 rms(broyden)= 0.37713E-01 rms(prec ) = 0.40834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 24.0085 6.6697 2.5310 2.3108 2.3108 1.8218 1.8218 1.1835 1.1835 1.0198 1.0198 0.7971 0.7971 0.8394 0.8394 0.5900 0.5900 0.6124 0.6124 0.6072 0.3998 0.3683 0.1201 0.2733 0.2733 0.3252 0.3088 0.2821 0.2719 0.2515 0.2417 0.2304 0.1969 0.2056 0.1790 0.1664 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.84848661 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.10094787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91829571 PAW double counting = 61575.48129416 -59953.76943689 entropy T*S EENTRO = 0.00000916 eigenvalues EBANDS = -2573.13185137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81426483 eV energy without entropy = -415.81427399 energy(sigma->0) = -415.81426788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12266 total energy-change (2. order) :-0.1013071E+00 (-0.6768867E-03) number of electron 674.0000010 magnetization -0.0040273 augmentation part 200.2258819 magnetization 0.0303947 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.075441 electrons x Angstroem Tr[quadrupol] -14345.406841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction 3.114788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32753E-01 rms(broyden)= 0.32753E-01 rms(prec ) = 0.39393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 24.1411 7.7036 2.5849 2.5514 2.5514 1.8699 1.8699 1.2277 1.2277 1.0185 1.0185 0.7967 0.7967 0.8541 0.8541 0.5909 0.5909 0.6637 0.6135 0.6135 0.5319 0.1201 0.2733 0.2733 0.3819 0.3617 0.3228 0.3063 0.2766 0.2588 0.2517 0.2417 0.2304 0.1969 0.2056 0.1790 0.1665 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76694875 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403783.03796555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82039263 PAW double counting = 61579.03031115 -59957.34826857 entropy T*S EENTRO = -0.00008068 eigenvalues EBANDS = -2575.08679530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91557193 eV energy without entropy = -415.91549125 energy(sigma->0) = -415.91554503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11593 total energy-change (2. order) :-0.6999786E-01 (-0.3650293E-03) number of electron 674.0000010 magnetization -0.0546596 augmentation part 200.2280934 magnetization -0.0158026 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.059895 electrons x Angstroem Tr[quadrupol] -14345.397379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 2.294234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23280E-01 rms(broyden)= 0.23279E-01 rms(prec ) = 0.27019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 24.0845 8.5582 2.7052 2.5539 2.5539 1.9412 1.9412 1.3058 1.3058 1.0170 1.0170 0.7963 0.7963 0.8676 0.8676 0.7216 0.5905 0.5905 0.6275 0.6275 0.5813 0.4090 0.1201 0.2733 0.2733 0.3619 0.3561 0.3129 0.3037 0.2747 0.1969 0.2056 0.2304 0.2417 0.2524 0.2500 0.1790 0.1665 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.94645625 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403782.76110942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73298427 PAW double counting = 61578.28337977 -59956.67303779 entropy T*S EENTRO = -0.00014718 eigenvalues EBANDS = -2574.45398133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98556979 eV energy without entropy = -415.98542261 energy(sigma->0) = -415.98552073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11464 total energy-change (2. order) :-0.5483216E-01 (-0.2434644E-03) number of electron 674.0000010 magnetization 0.0109403 augmentation part 200.2304296 magnetization 0.0505944 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.046027 electrons x Angstroem Tr[quadrupol] -14345.410876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 1.625703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15577E-01 rms(broyden)= 0.15576E-01 rms(prec ) = 0.16608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 23.8106 9.3277 2.6650 2.4265 2.4265 2.0344 2.0344 1.4965 1.4965 1.0177 1.0177 0.9453 0.9453 0.7962 0.7962 0.6887 0.6887 0.5903 0.5903 0.6483 0.5915 0.5661 0.1201 0.3773 0.3773 0.2733 0.2733 0.3265 0.3087 0.2957 0.2752 0.1969 0.2056 0.2304 0.2514 0.2416 0.2470 0.1790 0.1665 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27796824 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403783.02178003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66773519 PAW double counting = 61575.54213123 -59953.97145156 entropy T*S EENTRO = -0.00020622 eigenvalues EBANDS = -2573.47468446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04040195 eV energy without entropy = -416.04019573 energy(sigma->0) = -416.04033321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11199 total energy-change (2. order) :-0.4480220E-01 (-0.1221584E-03) number of electron 674.0000010 magnetization -0.0183296 augmentation part 200.2278186 magnetization 0.0012160 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.035944 electrons x Angstroem Tr[quadrupol] -14345.402025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.269542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11155E-01 rms(broyden)= 0.11155E-01 rms(prec ) = 0.13906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 23.8737 10.2254 3.0715 3.0715 2.0863 2.0863 1.7222 1.7222 1.4684 1.0181 1.0181 1.0207 1.0207 0.7962 0.7962 0.7611 0.7611 0.5905 0.5905 0.6314 0.6074 0.6074 0.4608 0.1201 0.3867 0.2733 0.2733 0.3649 0.3253 0.3065 0.2896 0.2741 0.1969 0.2056 0.2304 0.2518 0.2419 0.2446 0.1790 0.1665 0.1687 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92183119 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403783.29410777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63292268 PAW double counting = 61573.25507859 -59951.66652521 entropy T*S EENTRO = -0.00034936 eigenvalues EBANDS = -2572.87393993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08520415 eV energy without entropy = -416.08485480 energy(sigma->0) = -416.08508770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10987 total energy-change (2. order) :-0.3704446E-01 (-0.6796345E-04) number of electron 674.0000010 magnetization -0.1131882 augmentation part 200.2273165 magnetization -0.0940909 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.028478 electrons x Angstroem Tr[quadrupol] -14345.398487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 0.920895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90615E-02 rms(broyden)= 0.90612E-02 rms(prec ) = 0.11840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 24.1411 11.0997 3.3523 3.3523 2.1459 2.1459 1.6697 1.6697 1.0183 1.0183 1.1426 1.0604 1.0604 0.7962 0.7962 0.9228 0.9228 0.5905 0.5905 0.6476 0.6476 0.6377 0.5568 0.1201 0.2733 0.2733 0.3901 0.3702 0.3452 0.3150 0.3086 0.2819 0.2741 0.1969 0.2056 0.2304 0.2516 0.2417 0.2446 0.1790 0.1665 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57319791 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403783.40164480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59837741 PAW double counting = 61570.94080301 -59949.33754615 entropy T*S EENTRO = -0.00041060 eigenvalues EBANDS = -2572.43491104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12224861 eV energy without entropy = -416.12183801 energy(sigma->0) = -416.12211174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.1961124E-01 (-0.3587935E-04) number of electron 674.0000010 magnetization -0.0949530 augmentation part 200.2286626 magnetization -0.0611052 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.024804 electrons x Angstroem Tr[quadrupol] -14345.408243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.802068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73620E-02 rms(broyden)= 0.73616E-02 rms(prec ) = 0.75624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 24.0824 11.6232 3.3326 3.3326 2.2356 2.2356 1.7447 1.7447 1.2606 1.2606 1.0185 1.0185 0.9723 0.9557 0.9557 0.7963 0.7963 0.5905 0.5905 0.6655 0.6655 0.6113 0.6113 0.4268 0.1201 0.3740 0.3740 0.2733 0.2733 0.3293 0.3109 0.3029 0.2770 0.2713 0.1969 0.2056 0.2304 0.2517 0.2418 0.2439 0.1790 0.1665 0.1692 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45437690 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403783.47676456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57538798 PAW double counting = 61569.16990039 -59947.55921029 entropy T*S EENTRO = -0.00033850 eigenvalues EBANDS = -2572.24509741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14185985 eV energy without entropy = -416.14152135 energy(sigma->0) = -416.14174701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9028 total energy-change (2. order) :-0.5582890E-02 (-0.8932127E-05) number of electron 674.0000010 magnetization -0.0380553 augmentation part 200.2279440 magnetization -0.0102503 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.022314 electrons x Angstroem Tr[quadrupol] -14345.414415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.654985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59865E-02 rms(broyden)= 0.59863E-02 rms(prec ) = 0.62327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 24.0021 11.7285 2.6833 2.6833 1.8723 1.8723 1.8825 1.3814 0.9802 0.9802 1.0696 1.0696 0.7566 0.7566 0.6615 0.6615 0.5182 0.5182 0.5660 0.5332 0.4141 0.4141 0.3660 0.3278 0.1670 0.1670 0.1688 0.1794 0.1809 0.1866 0.3046 0.3046 0.2072 0.2489 0.2489 0.2351 0.2444 0.2570 0.2717 0.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30729717 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403783.99258482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57551232 PAW double counting = 61569.24258527 -59947.61437072 entropy T*S EENTRO = -0.00031588 eigenvalues EBANDS = -2571.60545173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14744274 eV energy without entropy = -416.14712686 energy(sigma->0) = -416.14733744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8182 total energy-change (2. order) :-0.1932650E-02 (-0.4933786E-05) number of electron 674.0000010 magnetization -0.0293876 augmentation part 200.2275374 magnetization -0.0141738 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.021390 electrons x Angstroem Tr[quadrupol] -14345.411871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.627867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38573E-02 rms(broyden)= 0.38570E-02 rms(prec ) = 0.42646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5531 24.0151 11.8916 2.7301 2.7301 1.8732 1.8732 1.9020 1.6160 0.9833 0.9833 1.1041 1.1041 0.8576 0.8576 0.6771 0.6771 0.6160 0.5853 0.5507 0.5507 0.4088 0.4088 0.3736 0.3464 0.1862 0.1862 0.1679 0.1679 0.1688 0.1790 0.3241 0.2084 0.3091 0.2933 0.2462 0.2462 0.2758 0.2675 0.2370 0.2443 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28018069 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403784.17779273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57801639 PAW double counting = 61569.87430582 -59948.24218759 entropy T*S EENTRO = -0.00034139 eigenvalues EBANDS = -2571.40144222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14937539 eV energy without entropy = -416.14903400 energy(sigma->0) = -416.14926159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8152 total energy-change (2. order) :-0.1824086E-02 (-0.4507517E-05) number of electron 674.0000010 magnetization -0.0362548 augmentation part 200.2279758 magnetization -0.0243032 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.018700 electrons x Angstroem Tr[quadrupol] -14345.421467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 0.493104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32162E-02 rms(broyden)= 0.32160E-02 rms(prec ) = 0.34827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5464 24.0274 11.9815 2.8108 2.8108 1.8789 1.8789 1.8912 1.8912 1.0086 1.0086 1.1022 1.1022 0.8952 0.8952 0.8455 0.6800 0.6800 0.5648 0.5648 0.4765 0.4765 0.4196 0.4196 0.3650 0.1864 0.1864 0.1679 0.1679 0.1688 0.1790 0.3305 0.3162 0.3069 0.2082 0.2847 0.2751 0.2500 0.2500 0.2363 0.2445 0.2615 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14542084 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403784.73093334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57832039 PAW double counting = 61570.29620897 -59948.66622339 entropy T*S EENTRO = -0.00032582 eigenvalues EBANDS = -2570.71355278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15119947 eV energy without entropy = -416.15087365 energy(sigma->0) = -416.15109087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7498 total energy-change (2. order) :-0.9334398E-03 (-0.2338083E-05) number of electron 674.0000010 magnetization -0.0244388 augmentation part 200.2285200 magnetization -0.0120627 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.017257 electrons x Angstroem Tr[quadrupol] -14345.422646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.352084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27672E-02 rms(broyden)= 0.27670E-02 rms(prec ) = 0.29443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 24.0153 12.0650 2.9070 2.9070 2.0551 2.0551 1.8693 1.8693 1.0241 1.0241 1.0852 1.0852 1.1216 0.8749 0.8749 0.6899 0.6899 0.5821 0.5821 0.4847 0.4847 0.4285 0.4285 0.3690 0.3690 0.3261 0.1678 0.1678 0.1688 0.1837 0.1837 0.1791 0.3011 0.3090 0.2078 0.2773 0.2720 0.2490 0.2490 0.2359 0.2440 0.2536 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00440248 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403785.03397505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57757391 PAW double counting = 61570.60762223 -59948.98266502 entropy T*S EENTRO = -0.00033836 eigenvalues EBANDS = -2570.26463876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15213291 eV energy without entropy = -416.15179455 energy(sigma->0) = -416.15202013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6782 total energy-change (2. order) :-0.4769499E-03 (-0.1043172E-05) number of electron 674.0000010 magnetization -0.0140409 augmentation part 200.2283479 magnetization -0.0048146 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.016094 electrons x Angstroem Tr[quadrupol] -14345.423230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.232317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18285E-02 rms(broyden)= 0.18283E-02 rms(prec ) = 0.19115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 24.0033 12.1514 2.9913 2.9913 1.8785 1.8785 2.2402 2.0867 1.0189 1.0189 1.0818 1.0818 1.1178 1.1178 0.9033 0.7021 0.7021 0.5851 0.5851 0.5857 0.4959 0.4959 0.4197 0.4197 0.3717 0.3484 0.1926 0.1926 0.1680 0.1683 0.1690 0.1790 0.3259 0.2090 0.2972 0.3082 0.2426 0.2426 0.2770 0.2706 0.2369 0.2440 0.2528 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88463682 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403785.37757923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57853623 PAW double counting = 61570.89488364 -59949.27275401 entropy T*S EENTRO = -0.00034698 eigenvalues EBANDS = -2569.79987199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15260986 eV energy without entropy = -416.15226288 energy(sigma->0) = -416.15249420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6522 total energy-change (2. order) :-0.3104048E-03 (-0.6402884E-06) number of electron 674.0000010 magnetization 0.0033333 augmentation part 200.2280010 magnetization 0.0098811 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.013689 electrons x Angstroem Tr[quadrupol] -14345.455459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.769375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19236E-02 rms(broyden)= 0.19232E-02 rms(prec ) = 0.25299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 20.2606 12.0654 3.2210 2.2750 2.2750 2.1337 1.4454 1.2567 1.2567 0.8930 0.8930 0.8262 0.8262 0.7905 0.7905 0.6104 0.6104 0.5879 0.4898 0.0878 0.4365 0.3990 0.3872 0.3800 0.1784 0.1665 0.1694 0.1688 0.2035 0.3325 0.3241 0.3078 0.2271 0.2961 0.2766 0.2700 0.2562 0.2420 0.2434 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42169683 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403785.62253611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57951386 PAW double counting = 61571.01820269 -59949.39658326 entropy T*S EENTRO = -0.00036379 eigenvalues EBANDS = -2570.09273614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15292027 eV energy without entropy = -416.15255648 energy(sigma->0) = -416.15279901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6818 total energy-change (2. order) :-0.2111299E-03 (-0.8951797E-06) number of electron 674.0000010 magnetization 0.0035241 augmentation part 200.2275258 magnetization 0.0056367 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.011749 electrons x Angstroem Tr[quadrupol] -14345.473299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.905742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14268E-02 rms(broyden)= 0.14264E-02 rms(prec ) = 0.20381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 20.2516 12.0735 3.5216 2.3138 2.3138 1.9972 1.4334 1.4334 0.8893 0.8893 1.1692 1.0037 0.8221 0.8221 0.8575 0.5997 0.5997 0.6081 0.6081 0.4897 0.0909 0.4370 0.3983 0.3792 0.3698 0.1783 0.1666 0.1694 0.1688 0.2047 0.3322 0.3176 0.2271 0.3042 0.2955 0.2769 0.2555 0.2697 0.2420 0.2434 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55806537 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403785.96000554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58113669 PAW double counting = 61571.18509994 -59949.56322711 entropy T*S EENTRO = -0.00037219 eigenvalues EBANDS = -2569.89371421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15313140 eV energy without entropy = -416.15275920 energy(sigma->0) = -416.15300733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4823 total energy-change (2. order) :-0.2299555E-03 (-0.2733509E-06) number of electron 674.0000010 magnetization -0.0014805 augmentation part 200.2274928 magnetization 0.0002133 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.011385 electrons x Angstroem Tr[quadrupol] -14345.480231 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.979566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60618E-03 rms(broyden)= 0.60530E-03 rms(prec ) = 0.67948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 20.1525 12.0742 3.6488 2.3220 2.3220 1.9911 1.6037 1.3202 1.1563 1.1563 0.9135 0.9135 0.8192 0.8192 0.7724 0.6687 0.6066 0.6066 0.6006 0.0715 0.4998 0.4476 0.3935 0.3935 0.3919 0.3571 0.1783 0.1667 0.1688 0.1691 0.2047 0.3294 0.2273 0.3095 0.3004 0.2911 0.2769 0.2552 0.2693 0.2415 0.2435 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63188978 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.06817479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58130891 PAW double counting = 61571.17229145 -59949.55056270 entropy T*S EENTRO = -0.00036728 eigenvalues EBANDS = -2569.85963236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15336135 eV energy without entropy = -416.15299407 energy(sigma->0) = -416.15323893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4852 total energy-change (2. order) :-0.2700808E-03 (-0.1597526E-06) number of electron 674.0000010 magnetization -0.0094658 augmentation part 200.2275578 magnetization -0.0068976 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.011436 electrons x Angstroem Tr[quadrupol] -14345.481773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 1.018082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75177E-03 rms(broyden)= 0.75107E-03 rms(prec ) = 0.93565E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 19.8855 12.0719 3.8345 2.2701 2.2701 1.9787 1.9787 1.2864 1.1979 1.1979 0.9296 0.9296 0.9019 0.9019 0.7630 0.7630 0.6495 0.6495 0.5887 0.5769 0.0600 0.4826 0.4321 0.4113 0.3854 0.3736 0.1783 0.1666 0.1688 0.1691 0.3383 0.2047 0.3166 0.3114 0.2272 0.2977 0.2798 0.2764 0.2549 0.2689 0.2415 0.2433 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67040509 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.10660578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58101470 PAW double counting = 61571.07842057 -59949.45698411 entropy T*S EENTRO = -0.00036359 eigenvalues EBANDS = -2569.85940398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15363143 eV energy without entropy = -416.15326784 energy(sigma->0) = -416.15351024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5247 total energy-change (2. order) :-0.4126210E-03 (-0.1537383E-06) number of electron 674.0000010 magnetization -0.0098753 augmentation part 200.2277418 magnetization -0.0059519 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.011415 electrons x Angstroem Tr[quadrupol] -14345.479704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 1.050269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82682E-03 rms(broyden)= 0.82622E-03 rms(prec ) = 0.92683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 19.8484 12.0604 4.4799 2.4498 2.2820 2.2820 1.9426 1.4706 1.2483 1.2483 0.9412 0.9412 0.9148 0.9148 0.7841 0.7841 0.6395 0.6395 0.5805 0.5805 0.0619 0.4842 0.4842 0.4208 0.3977 0.3883 0.3644 0.1783 0.1667 0.1688 0.1692 0.2047 0.3308 0.3145 0.3089 0.2965 0.2271 0.2761 0.2731 0.2674 0.2543 0.2416 0.2434 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70259185 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.10521250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58032027 PAW double counting = 61570.88725241 -59949.26620957 entropy T*S EENTRO = -0.00036168 eigenvalues EBANDS = -2569.89231049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15404405 eV energy without entropy = -416.15368238 energy(sigma->0) = -416.15392350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3794 total energy-change (2. order) :-0.3153528E-03 (-0.7997400E-07) number of electron 674.0000010 magnetization -0.0036507 augmentation part 200.2277695 magnetization -0.0000899 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.011528 electrons x Angstroem Tr[quadrupol] -14345.473460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.991916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89120E-03 rms(broyden)= 0.89064E-03 rms(prec ) = 0.11187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2106 10.3501 10.3501 4.2014 2.1782 2.1782 1.8052 1.5271 1.2404 1.2404 1.0138 1.0138 0.8856 0.7929 0.7929 0.6756 0.6756 0.6415 0.0522 0.5432 0.5432 0.5123 0.4233 0.4094 0.3680 0.3529 0.1779 0.1666 0.1687 0.1695 0.3278 0.2211 0.3056 0.2982 0.2920 0.2719 0.2689 0.2581 0.2421 0.2444 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64423938 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.16445172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58021829 PAW double counting = 61570.80353141 -59949.18269960 entropy T*S EENTRO = -0.00035985 eigenvalues EBANDS = -2569.77472297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15435941 eV energy without entropy = -416.15399956 energy(sigma->0) = -416.15423946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3275 total energy-change (2. order) :-0.8031105E-04 (-0.4946160E-07) number of electron 674.0000010 magnetization -0.0039667 augmentation part 200.2276583 magnetization -0.0021081 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.011488 electrons x Angstroem Tr[quadrupol] -14345.466444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.885631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57007E-03 rms(broyden)= 0.56920E-03 rms(prec ) = 0.76414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 10.4992 10.4992 4.3212 2.4618 2.4618 1.8968 1.5257 1.2280 1.2280 1.0389 1.0389 0.7941 0.7941 0.8840 0.7514 0.6503 0.6503 0.6000 0.5559 0.5559 0.0533 0.4593 0.4174 0.4015 0.3641 0.1778 0.1666 0.1695 0.1687 0.3384 0.2205 0.3217 0.3000 0.3000 0.2898 0.2688 0.2704 0.2578 0.2421 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53795431 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.22383003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58059033 PAW double counting = 61570.85448985 -59949.23335882 entropy T*S EENTRO = -0.00036207 eigenvalues EBANDS = -2569.60980894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15443972 eV energy without entropy = -416.15407765 energy(sigma->0) = -416.15431903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3432 total energy-change (2. order) :-0.2543326E-03 (-0.5915597E-07) number of electron 674.0000010 magnetization -0.0029942 augmentation part 200.2276221 magnetization -0.0012669 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.011458 electrons x Angstroem Tr[quadrupol] -14345.459060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.814915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32577E-03 rms(broyden)= 0.32424E-03 rms(prec ) = 0.34365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2508 10.5894 10.5894 5.0829 3.2459 2.1922 1.9727 1.5239 1.2449 1.2449 1.0761 1.0761 0.8263 0.8263 0.9179 0.8791 0.6704 0.6704 0.6032 0.6032 0.5936 0.0403 0.5378 0.4302 0.4145 0.3679 0.1778 0.1666 0.1695 0.1687 0.3517 0.3355 0.2207 0.3189 0.3001 0.2918 0.2882 0.2692 0.2692 0.2415 0.2443 0.2443 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46723861 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.23924570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58042161 PAW double counting = 61570.83330114 -59949.21213682 entropy T*S EENTRO = -0.00036384 eigenvalues EBANDS = -2569.52379470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15469405 eV energy without entropy = -416.15433021 energy(sigma->0) = -416.15457277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4341 total energy-change (2. order) :-0.2527610E-03 (-0.1292472E-06) number of electron 674.0000010 magnetization -0.0029297 augmentation part 200.2275549 magnetization -0.0017138 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.011415 electrons x Angstroem Tr[quadrupol] -14345.451890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.743760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27909E-03 rms(broyden)= 0.27732E-03 rms(prec ) = 0.29752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 10.7454 10.3075 6.0453 3.2845 2.0923 2.0923 1.5197 1.2263 1.2263 1.0863 1.0863 0.9999 0.8357 0.8357 0.8846 0.7026 0.6677 0.6677 0.6494 0.0402 0.5595 0.5251 0.4461 0.4145 0.3732 0.3670 0.1776 0.1666 0.1687 0.1695 0.3349 0.2161 0.3215 0.2245 0.3029 0.3029 0.2895 0.2703 0.2703 0.2654 0.2397 0.2458 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.39608353 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.26872402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58033336 PAW double counting = 61570.84124827 -59949.22017039 entropy T*S EENTRO = -0.00036467 eigenvalues EBANDS = -2569.42323855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15494681 eV energy without entropy = -416.15458214 energy(sigma->0) = -416.15482526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3109 total energy-change (2. order) :-0.8797133E-04 (-0.3839853E-07) number of electron 674.0000010 magnetization -0.0015598 augmentation part 200.2275459 magnetization -0.0004859 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.011457 electrons x Angstroem Tr[quadrupol] -14345.447071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.678147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22502E-03 rms(broyden)= 0.22281E-03 rms(prec ) = 0.24673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 10.8402 10.1300 7.0163 3.3986 2.1318 2.0389 1.5774 1.4981 1.0911 1.0911 1.0862 1.0862 0.8467 0.8467 0.8757 0.8757 0.6771 0.6771 0.0345 0.6238 0.5748 0.5748 0.5533 0.4417 0.4121 0.3802 0.3671 0.1774 0.1664 0.1694 0.1687 0.2001 0.3364 0.2213 0.3213 0.3014 0.3014 0.2901 0.2632 0.2704 0.2704 0.2417 0.2441 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33047001 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.28502915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58031384 PAW double counting = 61570.83673065 -59949.21562890 entropy T*S EENTRO = -0.00036396 eigenvalues EBANDS = -2569.34141291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15503478 eV energy without entropy = -416.15467082 energy(sigma->0) = -416.15491346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3496 total energy-change (2. order) :-0.6818580E-04 (-0.5714970E-07) number of electron 674.0000010 magnetization -0.0012905 augmentation part 200.2275425 magnetization -0.0006628 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.011847 electrons x Angstroem Tr[quadrupol] -14345.426170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.312388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43289E-03 rms(broyden)= 0.43174E-03 rms(prec ) = 0.60575E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 11.2624 6.1614 3.1376 2.8236 2.0950 1.7367 1.7367 1.3542 1.1558 1.1558 1.0745 0.9575 0.7214 0.7214 0.8129 0.8129 0.6327 0.6327 0.0197 0.5019 0.5019 0.4673 0.4126 0.3867 0.3686 0.1830 0.1664 0.1685 0.1692 0.3345 0.3199 0.3030 0.2327 0.2882 0.2779 0.2700 0.2643 0.2495 0.2441 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96471054 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.28971121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58032298 PAW double counting = 61570.85225790 -59949.23110254 entropy T*S EENTRO = -0.00036246 eigenvalues EBANDS = -2568.97110383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15510297 eV energy without entropy = -416.15474051 energy(sigma->0) = -416.15498215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3359 total energy-change (2. order) :-0.6129935E-04 (-0.5314835E-07) number of electron 674.0000010 magnetization -0.0015822 augmentation part 200.2275274 magnetization -0.0010682 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.011706 electrons x Angstroem Tr[quadrupol] -14345.417655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.168977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15166E-03 rms(broyden)= 0.14833E-03 rms(prec ) = 0.20220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1571 11.5386 6.8707 3.2995 2.8068 2.0709 1.7719 1.7719 1.3478 1.2663 1.2663 1.1036 0.9508 0.7273 0.7273 0.8229 0.8229 0.7004 0.7004 0.0266 0.5324 0.5324 0.5113 0.4303 0.1662 0.1686 0.1692 0.1860 0.3899 0.3729 0.3609 0.3350 0.3199 0.2327 0.3030 0.2880 0.2786 0.2702 0.2622 0.2497 0.2441 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.82130031 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.26522409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58020236 PAW double counting = 61570.86240411 -59949.24117198 entropy T*S EENTRO = -0.00036503 eigenvalues EBANDS = -2568.85219560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15516427 eV energy without entropy = -416.15479924 energy(sigma->0) = -416.15504259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.3840552E-04 (-0.5128235E-07) number of electron 674.0000010 magnetization -0.0003900 augmentation part 200.2275349 magnetization 0.0000950 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.011568 electrons x Angstroem Tr[quadrupol] -14345.415044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.132468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25909E-03 rms(broyden)= 0.25718E-03 rms(prec ) = 0.37115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 11.6163 7.4021 3.1502 3.1502 2.1271 2.1271 1.5877 1.5877 1.1450 1.1450 1.2144 0.9779 0.9779 0.9062 0.6763 0.6763 0.7921 0.0281 0.6161 0.6161 0.5143 0.5143 0.4820 0.4241 0.1662 0.1686 0.1692 0.1851 0.3876 0.3674 0.3450 0.3355 0.3201 0.2326 0.3030 0.2892 0.2785 0.2704 0.2621 0.2496 0.2439 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78479096 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.25189109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58010447 PAW double counting = 61570.86786719 -59949.24665541 entropy T*S EENTRO = -0.00036549 eigenvalues EBANDS = -2568.82893895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15520267 eV energy without entropy = -416.15483718 energy(sigma->0) = -416.15508084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.1496718E-04 (-0.2424577E-07) number of electron 674.0000010 magnetization -0.0002057 augmentation part 200.2275278 magnetization -0.0000673 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.011488 electrons x Angstroem Tr[quadrupol] -14345.414820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.131557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18350E-03 rms(broyden)= 0.18080E-03 rms(prec ) = 0.26182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 11.7537 7.8572 3.1058 3.1058 2.7011 2.0839 1.6889 1.6889 1.3403 1.1712 1.1712 0.9848 0.9278 0.9278 0.8355 0.6796 0.6796 0.0282 0.6723 0.6723 0.5729 0.5174 0.5174 0.4231 0.3891 0.1810 0.1663 0.1685 0.1692 0.3716 0.3571 0.3365 0.3282 0.2293 0.3030 0.2962 0.2437 0.2437 0.2511 0.2560 0.2796 0.2716 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78388046 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.25556368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58012311 PAW double counting = 61570.88705424 -59949.26587386 entropy T*S EENTRO = -0.00036544 eigenvalues EBANDS = -2568.82435813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15521764 eV energy without entropy = -416.15485220 energy(sigma->0) = -416.15509583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2718 total energy-change (2. order) :-0.7773102E-05 (-0.2296593E-07) number of electron 674.0000010 magnetization -0.0002057 augmentation part 200.2275278 magnetization -0.0000673 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.011477 electrons x Angstroem Tr[quadrupol] -14345.414694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.131428 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78375175 Ewald energy TEWEN = 353906.98925234 -Hartree energ DENC = -403786.25429583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58011627 PAW double counting = 61570.89889458 -59949.27771413 entropy T*S EENTRO = -0.00036481 eigenvalues EBANDS = -2568.82549889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15522541 eV energy without entropy = -416.15486060 energy(sigma->0) = -416.15510381 -------------------------------------------------------------------------------------------------------- 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 -73.9252 2 -73.9146 3 -73.9215 4 -73.9330 5 -73.9232 6 -73.9273 7 -73.9243 8 -73.9248 9 -73.9387 10 -73.9157 11 -73.9259 12 -73.9145 13 -73.9328 14 -73.9278 15 -73.9301 16 -73.9185 17 -74.4396 18 -74.4521 19 -74.4296 20 -74.4388 21 -74.4373 22 -74.4463 23 -74.4329 24 -74.4538 25 -74.4381 26 -74.4367 27 -74.4452 28 -74.4388 29 -74.4517 30 -74.4475 31 -74.4487 32 -74.4449 33 -74.4530 34 -74.4368 35 -74.4640 36 -74.4427 37 -74.4396 38 -74.4294 39 -74.4417 40 -74.4447 41 -74.4360 42 -74.4364 43 -74.4443 44 -74.4346 45 -74.4270 46 -74.4415 47 -74.4720 48 -74.4323 49 -73.9281 50 -73.9215 51 -73.9638 52 -73.9363 53 -74.0219 54 -73.8935 55 -73.9415 56 -73.9315 57 -73.9336 58 -73.9261 59 -73.9253 60 -73.9316 61 -73.9333 62 -73.9715 63 -73.9001 64 -73.9286 65 -39.6130 66 -39.4003 67 -39.5556 68 -40.1709 69 -75.5166 70 -76.3788 71 -77.1847 72 -75.8503 73 -94.9751 E-fermi : -0.2757 XC(G=0): -5.1322 alpha+bet : -5.3836 Fermi energy: -0.2757462105 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4653 1.00000 2 -21.0089 1.00000 3 -20.7720 1.00000 4 -19.3318 1.00000 5 -12.1586 1.00000 6 -9.8720 1.00000 7 -9.4688 1.00000 8 -8.8449 1.00000 9 -8.5125 1.00000 10 -8.0350 1.00000 11 -8.0328 1.00000 12 -8.0307 1.00000 13 -8.0302 1.00000 14 -8.0280 1.00000 15 -8.0221 1.00000 16 -7.4470 1.00000 17 -7.3549 1.00000 18 -7.2682 1.00000 19 -7.1025 1.00000 20 -7.1005 1.00000 21 -7.0970 1.00000 22 -6.9673 1.00000 23 -6.9590 1.00000 24 -6.9575 1.00000 25 -6.9518 1.00000 26 -6.9427 1.00000 27 -6.9405 1.00000 28 -6.9392 1.00000 29 -6.9369 1.00000 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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) -37.71751 E6 (eV) : -19.9446 E8 (eV) : -17.7729 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389392.40408388842.41859************ -367.11813 -202.88499 -12.92809 Hartree399639.35168399212.33290************ -236.54119 -186.13505 21.93836 E(xc) -2990.89777 -2991.22061 -3009.00450 -0.47428 -0.15115 -0.15008 Local ************************807241.47671 580.95587 393.53888 -14.26260 n-local 306.95576 300.85169 240.69642 0.13795 2.97469 1.64323 augment 3336.66337 3339.19460 3449.52409 0.70380 -1.52392 -0.64625 Kinetic 9869.35776 9876.42902 10135.00354 20.76050 -3.33209 3.63138 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69373 -39.62078 -26.75377 0.02363 0.01728 -0.01361 ------------------------------------------------------------------------------------- Total -67.55591 -62.73002 -8.96646 -1.55184 2.50365 -0.78765 in kB -34.99781 -32.49773 -4.64514 -0.80394 1.29703 -0.40805 external pressure = -24.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.360E+00 0.328E+00 0.287E+04 0.347E+00 -.291E+00 -.287E+04 0.166E-01 -.399E-01 -.103E+01 -.242E-03 -.274E-03 -.665E-03 0.612E+00 -.407E-01 0.288E+04 -.597E+00 0.456E-01 -.287E+04 -.103E-01 -.498E-02 -.975E+00 -.429E-03 -.199E-04 -.932E-03 0.669E+00 -.397E+00 0.287E+04 -.627E+00 0.408E+00 -.287E+04 -.425E-01 -.154E-01 -.103E+01 -.297E-03 -.132E-03 -.489E-03 0.172E+01 -.106E+01 0.287E+04 -.170E+01 0.107E+01 -.287E+04 -.189E-01 -.144E-01 -.101E+01 -.956E-04 -.476E-04 -.687E-03 0.943E+00 0.148E+01 0.287E+04 -.953E+00 -.145E+01 -.287E+04 0.158E-01 -.309E-01 -.105E+01 -.262E-04 -.259E-03 -.731E-03 0.105E+01 0.175E+01 0.287E+04 -.103E+01 -.170E+01 -.287E+04 -.171E-01 -.462E-01 -.108E+01 -.302E-04 -.277E-04 -.830E-03 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-.175E+02 -.133E-03 0.182E-04 0.432E-04 ----------------------------------------------------------------------------------------------- -.445E+02 -.160E+02 0.906E+01 -.313E-12 0.853E-13 -.184E-10 0.445E+02 0.160E+02 -.899E+01 -.325E-04 0.153E-03 -.731E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99969 6.36599 0.02152 0.004203 -0.002780 -0.003239 9.61672 8.76686 0.01691 0.005276 -0.000093 0.006367 8.23103 6.36708 0.02527 -0.000640 -0.004457 -0.015214 6.84319 8.76665 0.03220 -0.000539 0.000394 -0.007672 12.38390 3.96455 0.02209 0.005233 -0.002995 -0.007701 11.00166 1.56200 0.03205 0.000563 0.000755 -0.000200 9.61631 3.96486 0.02681 0.000188 -0.002822 -0.010699 2.68642 1.56375 0.01891 -0.002901 0.003958 -0.002961 15.15856 8.76650 0.03638 0.003483 -0.000683 -0.000924 13.77016 6.36801 0.01890 0.003382 -0.002030 -0.003208 12.38505 8.76634 0.02401 0.002796 0.000246 0.007876 5.45777 6.36704 0.02168 0.000755 -0.004853 -0.012240 8.22944 1.56266 0.02848 0.000357 0.001724 -0.000911 6.84597 3.96370 0.02433 -0.002100 0.001307 -0.007475 5.45835 1.56278 0.02506 0.003496 0.001552 -0.004920 4.07137 3.96404 0.01642 0.002705 0.000689 -0.014102 12.38523 7.16070 2.31851 0.000562 -0.004488 0.000701 11.00062 4.75623 2.32167 -0.006892 0.000522 -0.004085 9.61638 7.16334 2.31722 -0.006254 0.001989 -0.000876 13.76965 4.75878 2.30518 0.012786 0.003166 0.009744 11.00133 9.56005 2.32411 -0.005293 -0.004205 0.006908 4.07255 2.35858 2.31484 -0.005358 -0.003641 -0.014348 8.23258 9.56323 2.31712 -0.003997 -0.005799 0.004282 12.38754 2.35356 2.32084 0.003748 0.001044 0.001003 8.23007 4.75913 2.31813 -0.005672 0.008467 -0.003395 6.84078 7.15926 2.32133 0.001504 0.002182 0.004723 5.45628 4.75666 2.30827 -0.001123 0.011414 0.017498 15.15855 7.15806 2.32209 0.006794 -0.008183 0.007525 9.61736 2.35316 2.32498 0.001240 -0.000964 -0.001537 13.77085 9.55909 2.32908 0.004421 -0.000785 -0.000075 6.84425 2.35726 2.32295 -0.005803 -0.003347 -0.005994 16.54469 9.55083 2.34066 0.003004 -0.009510 0.005097 5.45883 3.14680 4.57055 -0.016458 0.002671 -0.037402 4.06493 5.54818 4.55476 0.013142 0.001122 0.000659 2.67407 3.14725 4.56520 0.020071 0.005825 -0.004279 12.38006 5.54799 4.56937 -0.000151 -0.001407 -0.018855 6.84490 0.75358 4.58839 0.002301 0.000556 -0.020960 10.99916 7.95378 4.58336 0.000183 -0.002977 -0.020343 4.06945 0.75563 4.58197 -0.004066 -0.005930 -0.020861 13.77122 7.95983 4.57991 -0.004341 -0.012788 -0.007573 9.61806 5.54973 4.57272 -0.012015 -0.003512 -0.015164 8.24014 3.14756 4.57566 -0.014943 0.010022 -0.002833 6.84028 5.55131 4.56404 -0.004508 -0.010583 0.019420 10.99997 3.14228 4.58538 -0.018792 0.018761 -0.014556 8.22793 7.96660 4.56983 0.000682 -0.020039 -0.009198 1.29488 0.74949 4.58948 0.000427 -0.010352 -0.019166 5.45665 7.94131 4.60627 -0.001361 -0.020980 -0.002065 9.61687 0.74730 4.59531 -0.006835 0.000834 -0.018277 6.84709 3.92724 6.84695 0.039404 0.008521 0.075464 5.45170 1.53710 6.88390 0.012499 0.019268 -0.016829 4.04389 3.92429 6.82653 0.031691 -0.019845 -0.000312 8.22815 1.54057 6.89248 -0.006216 0.025160 0.025733 5.45006 6.33378 6.87060 -0.018575 -0.050559 0.089198 15.14935 8.74823 6.89688 -0.002680 0.000885 -0.005476 13.74879 6.35151 6.83932 -0.007395 -0.002961 0.012903 12.38079 8.74995 6.88780 -0.005409 0.001050 -0.011623 2.67424 1.53901 6.88305 0.003241 -0.007398 -0.013468 12.37328 3.94418 6.87779 -0.005782 -0.002877 -0.014526 10.99486 1.54347 6.89730 -0.007133 0.002039 -0.023015 9.61908 3.94394 6.88782 -0.081578 -0.005119 0.085348 9.61253 8.75136 6.88328 -0.009891 -0.019207 -0.023868 8.24027 6.36148 6.83358 -0.039179 -0.085391 0.125772 6.84310 8.75131 6.89274 0.004966 -0.012536 -0.026923 10.99677 6.34992 6.88241 -0.004936 -0.008580 -0.036597 8.38990 3.46790 9.50846 0.695884 -0.813465 3.065915 8.11580 5.29690 8.81411 0.508174 -0.652004 0.408154 5.50743 4.86668 9.62014 0.278338 0.093414 0.459653 4.74402 6.23697 9.61440 0.045738 0.138312 0.312793 7.89325 5.41597 9.79401 -0.711556 1.828107 1.313895 4.79428 5.37269 9.17772 -0.353161 0.141954 -0.603925 8.58549 3.37788 10.61203 0.117178 -2.468288 -3.486846 6.29884 4.46543 11.28579 0.755069 -1.013769 0.518732 7.77434 4.51119 11.26844 -1.211950 2.974293 -1.988638 ----------------------------------------------------------------------------------- total drift: -0.000408 0.000067 0.000193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8727343908 eV energy without entropy= -453.8723695795 energy(sigma->0) = -453.87261279 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.272 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.837 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.199 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.215 7.807 50 0.375 0.214 7.204 7.793 51 0.370 0.213 7.211 7.794 52 0.376 0.216 7.202 7.793 53 0.358 0.217 7.199 7.774 54 0.374 0.212 7.207 7.794 55 0.376 0.215 7.209 7.799 56 0.376 0.215 7.202 7.792 57 0.375 0.215 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.206 7.799 61 0.376 0.215 7.202 7.792 62 0.380 0.223 7.211 7.814 63 0.374 0.212 7.206 7.791 64 0.375 0.214 7.203 7.792 65 0.962 0.446 0.240 1.648 66 1.105 0.668 0.323 2.095 67 1.154 0.665 0.353 2.172 68 1.181 0.632 0.356 2.169 69 0.148 0.638 0.000 0.786 70 0.147 0.641 0.000 0.788 71 0.151 0.631 0.000 0.783 72 0.154 0.625 0.000 0.779 73 0.521 0.665 0.104 1.289 -------------------------------------------------- tot 29.20 21.22 462.21 512.63 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 0.000 66 0.000 0.000 -0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 -0.000 -0.000 -0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 -0.000 0.000 -0.000 -0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5562.788 User time (sec): 4541.174 System time (sec): 1021.614 Elapsed time (sec): 5567.112 Maximum memory used (kb): 214284. Average memory used (kb): N/A Minor page faults: 233491 Major page faults: 0 Voluntary context switches: 3624