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 08:13:07 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 0.910 0.413 0.001- 7 2.77 1 2.77 6 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 14 2.77 15 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 30 2.77 21 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 17 2.77 28 2.77 22 2.77 27 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 0.244 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 21 2.77 24 2.77 31 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 18 2.77 20 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 27 2.77 42 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 32 2.76 45 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 2.76 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 28 2.77 48 2.77 32 2.77 9 2.79 11 2.80 13 2.81 31 0.495 0.245 0.080- 33 2.76 42 2.77 30 2.77 21 2.77 27 2.77 22 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 2.76 30 2.77 29 2.77 23 2.77 24 2.78 47 2.78 9 2.80 4 2.80 6 2.82 33 0.329 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 51 2.77 43 2.77 27 2.78 34 2.78 49 2.78 42 2.78 35 2.79 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 43 2.78 35 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 2.75 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.78 20 2.78 33 2.79 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 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 48 2.77 21 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 45 2.77 17 2.77 40 2.77 21 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 0.578 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 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 0.158- 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 2.81 44 0.828 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- 40 2.76 32 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 2.74 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 2.75 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 0.659 0.237- 47 2.78 49 2.78 54 2.79 55 2.79 51 2.79 62 2.79 63 2.79 43 2.81 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 2.79 47 2.80 48 2.80 40 2.81 55 0.909 0.661 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 0.662 0.235- 66 2.28 64 2.76 61 2.76 41 2.77 63 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 61 2.77 62 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 61 2.77 58 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.576 0.360 0.326- 71 1.17 66 1.97 66 0.455 0.553 0.305- 69 0.93 65 1.97 62 2.28 49 2.74 67 0.242 0.508 0.331- 70 0.96 68 1.55 68 0.104 0.649 0.331- 70 0.95 67 1.55 69 0.432 0.565 0.336- 66 0.93 70 0.153 0.561 0.316- 68 0.95 67 0.96 71 0.596 0.354 0.366- 65 1.17 72 0.340 0.464 0.388- 73 0.464 0.468 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) 0.660602000 0.663013400 0.000746770 0.410841550 0.913066230 0.000587060 0.410826600 0.663134840 0.000890700 0.160701250 0.913034590 0.001133030 0.910499400 0.412907280 0.000766240 0.910951200 0.162675300 0.001109320 0.660866600 0.412943980 0.000938210 0.160856380 0.162847340 0.000642410 0.910721090 0.913028400 0.001275990 0.910387470 0.663233230 0.000659790 0.660557120 0.913017550 0.000831940 0.160698620 0.663130270 0.000769470 0.660874490 0.162756180 0.000987510 0.411063990 0.412819270 0.000855660 0.410929030 0.162753830 0.000859240 0.160776010 0.412855680 0.000563150 0.744190290 0.745780550 0.079806040 0.744521710 0.495338970 0.079925480 0.494318740 0.746047690 0.079770990 0.994123660 0.495604190 0.079332260 0.494421640 0.995676590 0.079999210 0.244468350 0.245607570 0.079652570 0.244529490 0.995991810 0.079761480 0.994710660 0.245075840 0.079880580 0.494476820 0.495645810 0.079816150 0.244182010 0.745606890 0.079933850 0.244416810 0.495372710 0.079449450 0.994479960 0.745501590 0.079947900 0.744900820 0.245057140 0.080041830 0.744279200 0.995559430 0.080177620 0.494569900 0.245487490 0.079960400 0.994912640 0.994666740 0.080592180 0.328507930 0.327649290 0.157302620 0.077698730 0.577789330 0.156781690 0.077212110 0.327719290 0.157103980 0.827699160 0.577791310 0.157285330 0.578147400 0.078460950 0.157945940 0.577879180 0.828351130 0.157774020 0.327683760 0.078658890 0.157716440 0.827591330 0.828993590 0.157659200 0.578495790 0.577961280 0.157427130 0.579332670 0.327778640 0.157525820 0.327851290 0.578105340 0.157132990 0.828475390 0.327231900 0.157866550 0.327277000 0.829653650 0.157334120 0.077731310 0.077995120 0.157985150 0.078664810 0.826955940 0.158623330 0.828499520 0.077771890 0.158197360 0.413107890 0.408889250 0.235686130 0.411686130 0.160019830 0.236938680 0.160417520 0.408522060 0.234899860 0.661939510 0.160361840 0.237250830 0.161779560 0.659468810 0.236571270 0.910845130 0.911053650 0.237411630 0.909320070 0.661418180 0.235394790 0.661038650 0.911252370 0.237085200 0.161040430 0.160212180 0.236904900 0.910597870 0.410723040 0.236734700 0.911295370 0.160701470 0.237425890 0.662195880 0.410722350 0.237132790 0.411280970 0.911379730 0.236934400 0.411996290 0.662365680 0.235273760 0.161494210 0.911370630 0.237281360 0.661170930 0.661284010 0.236911640 0.576275090 0.360496900 0.326328380 0.454557200 0.552780790 0.304803590 0.242010570 0.507507600 0.331122210 0.103544390 0.649434220 0.330984300 0.432349410 0.565364530 0.335929800 0.153311450 0.561297140 0.316076990 0.596427840 0.353846610 0.366087350 0.340465730 0.464007160 0.387735810 0.463613200 0.467733510 0.387548990 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) 0.66060200 0.66301340 0.00074677 0.41084155 0.91306623 0.00058706 0.41082660 0.66313484 0.00089070 0.16070125 0.91303459 0.00113303 0.91049940 0.41290728 0.00076624 0.91095120 0.16267530 0.00110932 0.66086660 0.41294398 0.00093821 0.16085638 0.16284734 0.00064241 0.91072109 0.91302840 0.00127599 0.91038747 0.66323323 0.00065979 0.66055712 0.91301755 0.00083194 0.16069862 0.66313027 0.00076947 0.66087449 0.16275618 0.00098751 0.41106399 0.41281927 0.00085566 0.41092903 0.16275383 0.00085924 0.16077601 0.41285568 0.00056315 0.74419029 0.74578055 0.07980604 0.74452171 0.49533897 0.07992548 0.49431874 0.74604769 0.07977099 0.99412366 0.49560419 0.07933226 0.49442164 0.99567659 0.07999921 0.24446835 0.24560757 0.07965257 0.24452949 0.99599181 0.07976148 0.99471066 0.24507584 0.07988058 0.49447682 0.49564581 0.07981615 0.24418201 0.74560689 0.07993385 0.24441681 0.49537271 0.07944945 0.99447996 0.74550159 0.07994790 0.74490082 0.24505714 0.08004183 0.74427920 0.99555943 0.08017762 0.49456990 0.24548749 0.07996040 0.99491264 0.99466674 0.08059218 0.32850793 0.32764929 0.15730262 0.07769873 0.57778933 0.15678169 0.07721211 0.32771929 0.15710398 0.82769916 0.57779131 0.15728533 0.57814740 0.07846095 0.15794594 0.57787918 0.82835113 0.15777402 0.32768376 0.07865889 0.15771644 0.82759133 0.82899359 0.15765920 0.57849579 0.57796128 0.15742713 0.57933267 0.32777864 0.15752582 0.32785129 0.57810534 0.15713299 0.82847539 0.32723190 0.15786655 0.32727700 0.82965365 0.15733412 0.07773131 0.07799512 0.15798515 0.07866481 0.82695594 0.15862333 0.82849952 0.07777189 0.15819736 0.41310789 0.40888925 0.23568613 0.41168613 0.16001983 0.23693868 0.16041752 0.40852206 0.23489986 0.66193951 0.16036184 0.23725083 0.16177956 0.65946881 0.23657127 0.91084513 0.91105365 0.23741163 0.90932007 0.66141818 0.23539479 0.66103865 0.91125237 0.23708520 0.16104043 0.16021218 0.23690490 0.91059787 0.41072304 0.23673470 0.91129537 0.16070147 0.23742589 0.66219588 0.41072235 0.23713279 0.41128097 0.91137973 0.23693440 0.41199629 0.66236568 0.23527376 0.16149421 0.91137063 0.23728136 0.66117093 0.66128401 0.23691164 0.57627509 0.36049690 0.32632838 0.45455720 0.55278079 0.30480359 0.24201057 0.50750760 0.33112221 0.10354439 0.64943422 0.33098430 0.43234941 0.56536453 0.33592980 0.15331145 0.56129714 0.31607699 0.59642784 0.35384661 0.36608735 0.34046573 0.46400716 0.38773581 0.46361320 0.46773351 0.38754899 position of ions in cartesian coordinates (Angst): 10.99940851 6.36594719 0.02169547 9.61649478 8.76683851 0.01705551 8.23084712 6.36711320 0.02587698 6.84303919 8.76653471 0.03291725 12.38354518 3.96454422 0.02226112 11.00140602 1.56193279 0.03222842 9.61609502 3.96489659 0.02725726 2.68613434 1.56358464 0.01866356 15.15839896 8.76647528 0.03707059 13.76997336 6.36805790 0.01916849 12.38479619 8.76637110 0.02416986 5.45767818 6.36706933 0.02235496 8.22927919 1.56270936 0.02868955 6.84586744 3.96369919 0.02485899 5.45814614 1.56268680 0.02496299 4.07115177 3.96404878 0.01636087 12.38495890 7.16063899 2.31855798 11.00032319 4.75601508 2.32202800 9.61613918 7.16320394 2.31753970 13.76910499 4.75856160 2.30479353 11.00108510 9.56002487 2.32417004 4.07190890 2.35820999 2.31409931 8.23230353 9.56305147 2.31726341 12.38682187 2.35310456 2.32072355 8.22980175 4.75896121 2.31885170 6.84045501 7.15897158 2.32227117 5.45589780 4.75633903 2.30819818 15.15834875 7.15796054 2.32267936 9.61710178 2.35292501 2.32540825 13.77058112 9.55889996 2.32935328 6.84409382 2.35705703 2.32304251 16.54438013 9.55032876 2.34139725 5.45844131 3.14593654 4.57002058 4.06438365 5.54766520 4.55488631 2.67273802 3.14660864 4.56424961 12.37957351 5.54768421 4.56951827 6.84480600 0.75334566 4.58871058 10.99881025 7.95344340 4.58371589 4.06903824 0.75524618 4.58204305 13.77090504 7.95961201 4.58038009 9.61762318 5.54931618 4.57363790 8.24002687 3.14717849 4.57650508 6.83955155 5.55069938 4.56509242 10.99921618 3.14192895 4.58640411 8.22762969 7.96594960 4.57093573 1.29416114 0.74887297 4.58984972 5.45633688 7.94004744 4.60839039 9.61661486 0.74672962 4.59601494 6.84674209 3.92596496 6.84725064 5.45138424 1.53643620 6.88364024 4.04315402 3.92243937 6.82440760 8.22781406 1.53972002 6.89270895 5.44936533 6.33191368 6.87296609 15.14882725 8.74751465 6.89738057 13.74807757 6.35063063 6.83878651 12.38034968 8.74942266 6.88789699 2.67356700 1.53828305 6.88265884 12.37252868 3.94357216 6.87771412 10.99427997 1.54298099 6.89779486 9.61851713 3.94356553 6.88927960 9.61201756 8.75064552 6.88351589 8.23955155 6.35972809 6.83527029 6.84260658 8.75055814 6.89359592 10.99612939 6.34934239 6.88285466 8.38749980 3.46132405 9.48062666 8.10394181 5.30754479 8.85527959 5.49648921 4.87285262 9.61989899 4.74809166 6.23556621 9.61589237 7.92748361 5.42836803 9.75957107 4.81127061 5.38931484 9.18279905 8.57406576 3.39747105 10.63572065 6.34690913 4.45518157 11.26466064 7.73288950 4.49096025 11.25923307 -------------------------------------------------------------------------------------------------------- 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 4608 (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) : 0.4232580E+04 (-0.2539364E+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 235, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14345.825689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008452 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077941 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404472.09928535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36620490 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00124629 eigenvalues EBANDS = 2469.09292868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.58032260 eV energy without entropy = 4232.58156888 energy(sigma->0) = 4232.58073803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4335336E+04 (-0.3931177E+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 235, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14345.825689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008452 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077941 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404472.09928535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36620490 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00262833 eigenvalues EBANDS = -1866.24737976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.75611122 eV energy without entropy = -102.75873955 energy(sigma->0) = -102.75698733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3229697E+03 (-0.3023303E+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 235, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14345.825689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008452 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077941 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404472.09928535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36620490 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00628861 eigenvalues EBANDS = -2189.22075727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.72582846 eV energy without entropy = -425.73211707 energy(sigma->0) = -425.72792467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8399755E+01 (-0.8305704E+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 235, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14345.825689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008452 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077941 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404472.09928535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36620490 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00854532 eigenvalues EBANDS = -2197.62276905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.12558353 eV energy without entropy = -434.13412885 energy(sigma->0) = -434.12843197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.2862810E+00 (-0.2853423E+00) number of electron 674.0000010 magnetization 69.7862565 augmentation part 188.6868240 magnetization 54.5854325 DIPCOR: dipole corrections for dipol direction 3 min pos 235, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14345.825689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.008452 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10166E+02 rms(broyden)= 0.10166E+02 rms(prec ) = 0.10234E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66077941 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404472.09928535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36620490 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00860502 eigenvalues EBANDS = -2197.90910972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.41186450 eV energy without entropy = -434.42046952 energy(sigma->0) = -434.41473284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.5750910E+02 (-0.1153019E+02) number of electron 674.0000010 magnetization 66.5097641 augmentation part 198.6848552 magnetization 48.0702986 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.235606 electrons x Angstroem Tr[quadrupol] -14336.240493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001624 eV added-field ion interaction 1.291889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69397E+01 rms(broyden)= 0.69395E+01 rms(prec ) = 0.71762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0663 1.0663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94259253 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403733.08990248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.78387740 PAW double counting = 52246.34425025 -50537.72535120 entropy T*S EENTRO = -0.00044005 eigenvalues EBANDS = -2798.86681140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.90276742 eV energy without entropy = -376.90232737 energy(sigma->0) = -376.90262074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.1850491E+03 (-0.2187857E+02) number of electron 674.0000010 magnetization 64.1191547 augmentation part 191.8419284 magnetization 48.6962700 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -3.136179 electrons x Angstroem Tr[quadrupol] -14356.353502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.287747 eV added-field ion interaction -54.625352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10272E+02 rms(broyden)= 0.10272E+02 rms(prec ) = 0.12387E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8456 1.3825 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.73922849 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404522.25933625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.47143738 PAW double counting = 57543.23554036 -55879.83177355 entropy T*S EENTRO = -0.00271913 eigenvalues EBANDS = -2080.01321592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -561.95182108 eV energy without entropy = -561.94910196 energy(sigma->0) = -561.95091471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10263 total energy-change (2. order) : 0.5179438E+02 (-0.1059243E+02) number of electron 674.0000010 magnetization 62.6642575 augmentation part 198.5628641 magnetization 48.2762828 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 3.247989 electrons x Angstroem Tr[quadrupol] -14355.208116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.308630 eV added-field ion interaction 105.026936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87255E+01 rms(broyden)= 0.87242E+01 rms(prec ) = 0.10883E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7433 1.6047 0.4308 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1458.37063381 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404102.14215534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.92326341 PAW double counting = 60457.30606797 -58825.83959956 entropy T*S EENTRO = 0.00937529 eigenvalues EBANDS = -2578.49404525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -510.15744213 eV energy without entropy = -510.16681742 energy(sigma->0) = -510.16056723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.1081266E+03 (-0.4485504E+01) number of electron 674.0000010 magnetization 60.3198326 augmentation part 201.2706366 magnetization 48.1813477 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.310807 electrons x Angstroem Tr[quadrupol] -14341.973672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.050267 eV added-field ion interaction -50.208189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45821E+01 rms(broyden)= 0.45803E+01 rms(prec ) = 0.62898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7879 1.9170 0.7334 0.3637 0.1376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.39387071 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403855.98747030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.20646103 PAW double counting = 61671.10528374 -60052.58397742 entropy T*S EENTRO = -0.02942957 eigenvalues EBANDS = -2549.84458058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.03082485 eV energy without entropy = -402.00139529 energy(sigma->0) = -402.02101500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.2964417E+02 (-0.5734089E+01) number of electron 674.0000011 magnetization 58.3504577 augmentation part 199.3147844 magnetization 44.0866638 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.577739 electrons x Angstroem Tr[quadrupol] -14359.012983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.072825 eV added-field ion interaction 69.847345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60823E+01 rms(broyden)= 0.60820E+01 rms(prec ) = 0.78763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7372 2.1323 0.8002 0.3450 0.2864 0.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.42684730 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404177.87752749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.16375938 PAW double counting = 62335.08247229 -60717.84945255 entropy T*S EENTRO = -0.01345301 eigenvalues EBANDS = -2375.31666044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.67499699 eV energy without entropy = -431.66154397 energy(sigma->0) = -431.67051265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9640 total energy-change (2. order) : 0.4907910E+02 (-0.1222093E+01) number of electron 674.0000011 magnetization 57.7420705 augmentation part 200.5483016 magnetization 42.9985247 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.059213 electrons x Angstroem Tr[quadrupol] -14354.892162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction 1.208024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34521E+01 rms(broyden)= 0.34520E+01 rms(prec ) = 0.39706E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6834 1.9075 0.7583 0.7583 0.2760 0.2760 0.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86024903 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404178.31610779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.81670264 PAW double counting = 62976.77591979 -61365.13096067 entropy T*S EENTRO = 0.00720960 eigenvalues EBANDS = -2254.31792542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59589528 eV energy without entropy = -382.60310488 energy(sigma->0) = -382.59829848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10252 total energy-change (2. order) : 0.6905155E+01 (-0.7845382E+00) number of electron 674.0000011 magnetization 56.7212822 augmentation part 201.1175972 magnetization 40.4824654 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.270239 electrons x Angstroem Tr[quadrupol] -14350.912671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002137 eV added-field ion interaction -0.130800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26488E+01 rms(broyden)= 0.26487E+01 rms(prec ) = 0.34145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6466 1.9225 0.7186 0.7186 0.4942 0.2745 0.2745 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51939099 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404078.04327299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.87446179 PAW double counting = 62440.75339457 -60821.21854929 entropy T*S EENTRO = -0.00163831 eigenvalues EBANDS = -2356.28354410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.69073981 eV energy without entropy = -375.68910150 energy(sigma->0) = -375.69019371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.3584008E+00 (-0.4151198E+00) number of electron 674.0000011 magnetization 55.3590965 augmentation part 201.0298344 magnetization 39.3889257 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.113928 electrons x Angstroem Tr[quadrupol] -14348.945570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction 0.624694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18378E+01 rms(broyden)= 0.18377E+01 rms(prec ) = 0.21292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6392 2.0141 0.7584 0.7584 0.6977 0.2751 0.2751 0.1235 0.2110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.27664166 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404043.94511802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.95633237 PAW double counting = 62410.53094860 -60788.96975949 entropy T*S EENTRO = -0.00775650 eigenvalues EBANDS = -2390.59944673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.04914058 eV energy without entropy = -376.04138407 energy(sigma->0) = -376.04655508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10321 total energy-change (2. order) :-0.1439373E+01 (-0.2045603E+00) number of electron 674.0000011 magnetization 53.6564057 augmentation part 200.9117284 magnetization 37.2983762 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.208309 electrons x Angstroem Tr[quadrupol] -14348.343267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001269 eV added-field ion interaction -9.221940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12681E+01 rms(broyden)= 0.12679E+01 rms(prec ) = 0.14265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6166 2.0404 0.8105 0.8105 0.4949 0.4949 0.2841 0.2841 0.1235 0.2064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.42911763 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404046.00408180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.51228094 PAW double counting = 62608.34459315 -60988.06106198 entropy T*S EENTRO = -0.01142912 eigenvalues EBANDS = -2376.40694970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.48851335 eV energy without entropy = -377.47708423 energy(sigma->0) = -377.48470364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.3502746E+01 (-0.8624350E-01) number of electron 674.0000011 magnetization 50.8833038 augmentation part 200.8476326 magnetization 34.3900640 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.180878 electrons x Angstroem Tr[quadrupol] -14349.057122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000957 eV added-field ion interaction -3.150500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10935E+01 rms(broyden)= 0.10935E+01 rms(prec ) = 0.12718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6941 2.0918 0.9787 0.9787 0.6980 0.6980 0.6224 0.2745 0.2745 0.1235 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50086966 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404064.80692730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.07613617 PAW double counting = 62688.99163376 -61069.20942103 entropy T*S EENTRO = -0.00109003 eigenvalues EBANDS = -2364.25147825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.99125950 eV energy without entropy = -380.99016946 energy(sigma->0) = -380.99089615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4361342E+01 (-0.1667671E+00) number of electron 674.0000011 magnetization 47.9322185 augmentation part 200.6037014 magnetization 32.3510322 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.035281 electrons x Angstroem Tr[quadrupol] -14350.136696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction -0.298722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10800E+01 rms(broyden)= 0.10800E+01 rms(prec ) = 0.11661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6962 2.1676 1.0386 1.0386 0.8734 0.7078 0.7078 0.2766 0.2766 0.1235 0.2005 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35356846 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404101.74799996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.48671474 PAW double counting = 62744.29970951 -61124.64516192 entropy T*S EENTRO = 0.00441993 eigenvalues EBANDS = -2331.81287005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35260175 eV energy without entropy = -385.35702168 energy(sigma->0) = -385.35407506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.3566478E+01 (-0.1084200E+00) number of electron 674.0000011 magnetization 45.6864871 augmentation part 200.4243275 magnetization 30.5634377 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.019957 electrons x Angstroem Tr[quadrupol] -14350.767826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.109429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74487E+00 rms(broyden)= 0.74484E+00 rms(prec ) = 0.79588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7046 1.8969 1.8969 0.8248 0.8248 0.6584 0.6584 0.5712 0.2750 0.2750 0.1235 0.1983 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76174496 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404128.24042537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.06500351 PAW double counting = 62743.04163093 -61123.08477918 entropy T*S EENTRO = -0.00233981 eigenvalues EBANDS = -2307.16893208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91907951 eV energy without entropy = -388.91673970 energy(sigma->0) = -388.91829957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) :-0.3017361E+01 (-0.7156592E-01) number of electron 674.0000011 magnetization 43.0285319 augmentation part 200.3869399 magnetization 28.4695662 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.007075 electrons x Angstroem Tr[quadrupol] -14350.757351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.017685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64088E+00 rms(broyden)= 0.64087E+00 rms(prec ) = 0.69469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7313 2.1389 2.1389 0.8156 0.8156 0.7057 0.7057 0.6837 0.3945 0.2744 0.2744 0.1235 0.1990 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63464039 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404127.86531375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.20359360 PAW double counting = 62620.87751079 -60999.58307418 entropy T*S EENTRO = -0.00332598 eigenvalues EBANDS = -2309.90948936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.93644095 eV energy without entropy = -391.93311497 energy(sigma->0) = -391.93533229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.3775338E+01 (-0.1005087E+00) number of electron 674.0000011 magnetization 41.3252594 augmentation part 200.3397299 magnetization 27.9298114 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.002934 electrons x Angstroem Tr[quadrupol] -14350.835208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59650E+00 rms(broyden)= 0.59648E+00 rms(prec ) = 0.62468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7187 2.1594 2.1594 0.8900 0.8900 0.7369 0.7369 0.5764 0.5764 0.2749 0.2749 0.1235 0.1985 0.2421 0.2229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66249990 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404128.41736147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.75022373 PAW double counting = 62508.60223035 -60885.98264240 entropy T*S EENTRO = -0.01906146 eigenvalues EBANDS = -2312.01668488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.71177870 eV energy without entropy = -395.69271724 energy(sigma->0) = -395.70542488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10818 total energy-change (2. order) :-0.1830470E+01 (-0.3609705E-01) number of electron 674.0000011 magnetization 40.0810689 augmentation part 200.3313345 magnetization 27.5201927 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.008755 electrons x Angstroem Tr[quadrupol] -14350.994132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.256970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56388E+00 rms(broyden)= 0.56388E+00 rms(prec ) = 0.57984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7051 2.1358 2.1358 0.9844 0.9844 0.7485 0.7485 0.5915 0.5915 0.1235 0.2770 0.2770 0.2775 0.2775 0.1989 0.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39535537 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404130.69199277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.48219774 PAW double counting = 62484.44382598 -60861.48437327 entropy T*S EENTRO = -0.02289405 eigenvalues EBANDS = -2310.37338564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.54224911 eV energy without entropy = -397.51935506 energy(sigma->0) = -397.53461776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10789 total energy-change (2. order) :-0.8798955E+00 (-0.1852482E-01) number of electron 674.0000011 magnetization 35.6169914 augmentation part 200.3239826 magnetization 23.6358763 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.012730 electrons x Angstroem Tr[quadrupol] -14351.162922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.563571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53961E+00 rms(broyden)= 0.53961E+00 rms(prec ) = 0.55549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7908 2.4261 2.4261 1.3669 1.3669 0.7216 0.7216 0.7114 0.6166 0.6166 0.3556 0.2750 0.2750 0.1235 0.2430 0.1988 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08875110 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404133.03512421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.92409184 PAW double counting = 62480.47380857 -60857.46423256 entropy T*S EENTRO = -0.02319763 eigenvalues EBANDS = -2308.09525929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.42214464 eV energy without entropy = -398.39894701 energy(sigma->0) = -398.41441209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12955 total energy-change (2. order) :-0.3534905E+01 (-0.1339759E+00) number of electron 674.0000011 magnetization 28.0799737 augmentation part 200.2686431 magnetization 17.7580278 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.038648 electrons x Angstroem Tr[quadrupol] -14351.620727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction -2.056876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54050E+00 rms(broyden)= 0.54049E+00 rms(prec ) = 0.56867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9003 4.5255 2.3435 1.4268 1.4268 0.8514 0.7298 0.7298 0.6150 0.6150 0.4392 0.2751 0.2751 0.1235 0.2815 0.2437 0.1989 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59540770 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404139.96834557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.46318865 PAW double counting = 62414.32966470 -60790.74736641 entropy T*S EENTRO = -0.00964232 eigenvalues EBANDS = -2301.32897408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.95704980 eV energy without entropy = -401.94740748 energy(sigma->0) = -401.95383570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14180 total energy-change (2. order) :-0.4502405E+01 (-0.2678770E+00) number of electron 674.0000011 magnetization 22.8174365 augmentation part 200.1116015 magnetization 15.0661992 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.089719 electrons x Angstroem Tr[quadrupol] -14352.101243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -4.507303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62814E+00 rms(broyden)= 0.62813E+00 rms(prec ) = 0.69849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0193 6.9861 2.3029 1.5233 1.5233 0.8672 0.7473 0.7473 0.6098 0.6098 0.5341 0.1235 0.2751 0.2751 0.3257 0.2566 0.2367 0.1988 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.14478844 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404144.29435884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.37700881 PAW double counting = 62254.90808210 -60629.82327089 entropy T*S EENTRO = -0.01683051 eigenvalues EBANDS = -2297.46389165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.45945500 eV energy without entropy = -406.44262448 energy(sigma->0) = -406.45384483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13090 total energy-change (2. order) :-0.1895871E+01 (-0.1124380E+00) number of electron 674.0000010 magnetization 20.0143827 augmentation part 199.9925011 magnetization 14.4857505 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.113952 electrons x Angstroem Tr[quadrupol] -14352.449880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000380 eV added-field ion interaction -4.704737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64076E+00 rms(broyden)= 0.64075E+00 rms(prec ) = 0.70405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0312 7.9007 2.3187 1.5808 1.5808 0.7535 0.7535 0.8284 0.6068 0.6068 0.5290 0.1235 0.2752 0.2752 0.3269 0.2913 0.2417 0.2103 0.1981 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.94720991 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404143.39332619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.03618618 PAW double counting = 62162.40713470 -60536.58583047 entropy T*S EENTRO = -0.02756680 eigenvalues EBANDS = -2299.44815055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35532568 eV energy without entropy = -408.32775889 energy(sigma->0) = -408.34613675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11423 total energy-change (2. order) :-0.7667733E+00 (-0.2489643E-01) number of electron 674.0000011 magnetization 18.1646450 augmentation part 199.9577120 magnetization 13.9420446 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.126891 electrons x Angstroem Tr[quadrupol] -14352.697621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -4.481733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59303E+00 rms(broyden)= 0.59303E+00 rms(prec ) = 0.63757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 8.2036 2.3304 1.6083 1.6083 0.7567 0.7567 0.8099 0.6140 0.6140 0.4974 0.1235 0.2754 0.2754 0.2730 0.2730 0.2490 0.2490 0.1964 0.1964 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17012301 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404138.32083024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.30316988 PAW double counting = 62126.87241849 -60500.96990497 entropy T*S EENTRO = -0.02984041 eigenvalues EBANDS = -2304.85625227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.12209898 eV energy without entropy = -409.09225857 energy(sigma->0) = -409.11215218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10707 total energy-change (2. order) :-0.6949618E+00 (-0.8597040E-02) number of electron 674.0000011 magnetization 15.8163121 augmentation part 199.9553265 magnetization 12.4609773 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.144835 electrons x Angstroem Tr[quadrupol] -14352.734474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction -4.683367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58710E+00 rms(broyden)= 0.58710E+00 rms(prec ) = 0.63143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0126 8.6276 2.3365 1.6525 1.6525 0.7607 0.7607 0.8149 0.6292 0.6292 0.5153 0.4105 0.4105 0.2751 0.2751 0.1235 0.3169 0.2602 0.2407 0.1987 0.2048 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.96834631 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404132.23802411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59676707 PAW double counting = 62105.18345644 -60479.32962167 entropy T*S EENTRO = -0.02644032 eigenvalues EBANDS = -2310.68056201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81706075 eV energy without entropy = -409.79062043 energy(sigma->0) = -409.80824731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11117 total energy-change (2. order) :-0.5374008E+00 (-0.8880975E-02) number of electron 674.0000011 magnetization 8.6607581 augmentation part 199.9633152 magnetization 6.2551400 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.163373 electrons x Angstroem Tr[quadrupol] -14352.680343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000781 eV added-field ion interaction -4.307947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57768E+00 rms(broyden)= 0.57767E+00 rms(prec ) = 0.62227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 10.6618 2.2504 1.8820 1.8820 0.8927 0.8927 0.8728 0.7530 0.7530 0.6339 0.6339 0.5626 0.3853 0.2751 0.2751 0.1235 0.3088 0.2475 0.2392 0.1990 0.2036 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.34359917 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404124.28181208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.01077723 PAW double counting = 62086.44763895 -60460.77432285 entropy T*S EENTRO = -0.01518161 eigenvalues EBANDS = -2318.79417787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.35446153 eV energy without entropy = -410.33927991 energy(sigma->0) = -410.34940099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13039 total energy-change (2. order) :-0.4264973E+00 (-0.3316381E-01) number of electron 674.0000011 magnetization 5.0283688 augmentation part 200.0370529 magnetization 3.9083849 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.159656 electrons x Angstroem Tr[quadrupol] -14352.648963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000746 eV added-field ion interaction -2.780860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43107E+00 rms(broyden)= 0.43106E+00 rms(prec ) = 0.45747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 12.9384 2.2303 2.2303 2.0378 0.8895 0.8895 0.9042 0.7612 0.7612 0.6538 0.6538 0.5067 0.5067 0.2751 0.2751 0.1235 0.3432 0.2953 0.2447 0.2385 0.1989 0.2038 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.87072143 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404101.01639358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27820897 PAW double counting = 62089.63840074 -60465.12262146 entropy T*S EENTRO = 0.00571770 eigenvalues EBANDS = -2342.14401014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78095881 eV energy without entropy = -410.78667650 energy(sigma->0) = -410.78286470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11812 total energy-change (2. order) :-0.6202744E+00 (-0.1075142E-01) number of electron 674.0000011 magnetization 5.1626172 augmentation part 200.1082015 magnetization 4.7982189 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.154304 electrons x Angstroem Tr[quadrupol] -14352.524677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction -1.766859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39322E+00 rms(broyden)= 0.39321E+00 rms(prec ) = 0.43202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 14.0211 2.3164 2.3164 1.9823 0.8295 0.8295 0.7611 0.7611 0.7983 0.7636 0.7636 0.5475 0.5475 0.3914 0.2751 0.2751 0.1235 0.3108 0.2437 0.2437 0.1990 0.2041 0.2111 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88477140 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404079.75134274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31058791 PAW double counting = 62147.83879470 -60524.82595799 entropy T*S EENTRO = 0.00455683 eigenvalues EBANDS = -2362.57166086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.40123320 eV energy without entropy = -411.40579003 energy(sigma->0) = -411.40275215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10611 total energy-change (2. order) :-0.8017628E+00 (-0.4721114E-02) number of electron 674.0000011 magnetization 4.4330537 augmentation part 200.1209193 magnetization 3.9503410 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.149248 electrons x Angstroem Tr[quadrupol] -14352.139483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction -2.599581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29438E+00 rms(broyden)= 0.29438E+00 rms(prec ) = 0.31998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 16.8892 2.3284 2.3284 2.0067 1.0271 1.0271 0.9344 0.9344 0.7305 0.7305 0.5929 0.5929 0.6380 0.5379 0.3531 0.2751 0.2751 0.1235 0.3010 0.2486 0.2380 0.1989 0.2038 0.1667 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.05209480 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404069.62878975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37533559 PAW double counting = 62183.15769336 -60560.75705465 entropy T*S EENTRO = 0.00254475 eigenvalues EBANDS = -2371.11383765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20299602 eV energy without entropy = -412.20554078 energy(sigma->0) = -412.20384427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.9817458E+00 (-0.6795827E-02) number of electron 674.0000011 magnetization 2.5810344 augmentation part 200.1723677 magnetization 2.1348044 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.123571 electrons x Angstroem Tr[quadrupol] -14351.467039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction -6.576652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26170E+00 rms(broyden)= 0.26169E+00 rms(prec ) = 0.28810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 21.1333 2.2915 2.2915 2.0229 1.3339 1.3339 0.9954 0.9954 0.7353 0.7353 0.6117 0.6117 0.6222 0.6222 0.3812 0.2751 0.2751 0.1235 0.3118 0.2770 0.2468 0.2384 0.1989 0.2038 0.1668 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.07522855 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404048.29573052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21789731 PAW double counting = 62190.42314353 -60568.48657285 entropy T*S EENTRO = 0.00195424 eigenvalues EBANDS = -2387.82967964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.18474184 eV energy without entropy = -413.18669608 energy(sigma->0) = -413.18539326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.8574726E+00 (-0.9037848E-02) number of electron 674.0000011 magnetization 3.1500334 augmentation part 200.2518383 magnetization 2.9625292 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.102647 electrons x Angstroem Tr[quadrupol] -14350.779029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction -3.319202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18717E+00 rms(broyden)= 0.18717E+00 rms(prec ) = 0.22541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 21.5645 2.4876 2.4876 1.7591 1.5369 1.5369 0.9499 0.9499 0.7426 0.7426 0.6260 0.6260 0.6331 0.6331 0.4662 0.3599 0.2751 0.2751 0.1235 0.3097 0.2587 0.2475 0.2376 0.1989 0.2038 0.1667 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33281666 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404014.33062607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07705375 PAW double counting = 62199.22246730 -60577.87206167 entropy T*S EENTRO = 0.00085564 eigenvalues EBANDS = -2424.18173765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04221449 eV energy without entropy = -414.04307014 energy(sigma->0) = -414.04249971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) :-0.3860805E+00 (-0.2347198E-02) number of electron 674.0000011 magnetization 3.3083208 augmentation part 200.2423769 magnetization 2.9629124 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.095677 electrons x Angstroem Tr[quadrupol] -14350.400369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction -1.666481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15610E+00 rms(broyden)= 0.15610E+00 rms(prec ) = 0.18071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 21.8241 2.5914 2.5914 1.6832 1.6832 1.4752 0.9168 0.9168 0.7530 0.7530 0.6456 0.6456 0.6220 0.6220 0.4976 0.3961 0.2751 0.2751 0.3402 0.1235 0.2910 0.2543 0.2376 0.2376 0.1989 0.2038 0.1667 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98557828 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -404003.82765264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67556400 PAW double counting = 62229.19242830 -60608.04288299 entropy T*S EENTRO = 0.00055845 eigenvalues EBANDS = -2436.12090590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42829496 eV energy without entropy = -414.42885341 energy(sigma->0) = -414.42848111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) :-0.1366427E+00 (-0.9663119E-03) number of electron 674.0000011 magnetization 2.9057372 augmentation part 200.2449858 magnetization 2.5248484 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.062321 electrons x Angstroem Tr[quadrupol] -14349.984945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -2.944949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15523E+00 rms(broyden)= 0.15523E+00 rms(prec ) = 0.18031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4719 22.4299 2.6524 2.6524 1.7499 1.7499 1.3496 0.8981 0.8981 0.7631 0.7631 0.7379 0.7379 0.5702 0.5702 0.5734 0.5734 0.3617 0.2751 0.2751 0.1235 0.3030 0.2634 0.2415 0.2415 0.2039 0.1989 0.1951 0.1666 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70726462 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403995.40539432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52660759 PAW double counting = 62244.19674566 -60623.15551374 entropy T*S EENTRO = 0.00136794 eigenvalues EBANDS = -2443.14503290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.56493761 eV energy without entropy = -414.56630555 energy(sigma->0) = -414.56539359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) :-0.1810056E-01 (-0.6145530E-03) number of electron 674.0000011 magnetization 1.7950983 augmentation part 200.2568862 magnetization 1.4748401 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.035524 electrons x Angstroem Tr[quadrupol] -14349.560029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.208636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13750E+00 rms(broyden)= 0.13750E+00 rms(prec ) = 0.15797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 23.2146 2.6770 2.6770 1.7590 1.7590 1.3543 0.9398 0.9398 0.9052 0.9052 0.7433 0.7433 0.5837 0.5837 0.5897 0.5897 0.3686 0.2751 0.2751 0.1235 0.3088 0.3088 0.2523 0.2484 0.2380 0.1989 0.2038 0.1667 0.1667 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44365431 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403982.55626057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46273117 PAW double counting = 62250.95267442 -60630.02285753 entropy T*S EENTRO = -0.00005993 eigenvalues EBANDS = -2456.57193758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58303817 eV energy without entropy = -414.58297824 energy(sigma->0) = -414.58301820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11209 total energy-change (2. order) :-0.6500288E-01 (-0.1005532E-02) number of electron 674.0000011 magnetization 1.2548739 augmentation part 200.2829137 magnetization 1.1326903 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.017087 electrons x Angstroem Tr[quadrupol] -14348.894935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.113294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99977E-01 rms(broyden)= 0.99975E-01 rms(prec ) = 0.10951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 23.4643 2.7534 2.7534 1.7389 1.7389 1.4275 0.9623 0.9623 0.9754 0.9754 0.7367 0.7367 0.5934 0.5934 0.5710 0.5710 0.4775 0.3726 0.2751 0.2751 0.1235 0.3159 0.2788 0.2542 0.2402 0.2402 0.1989 0.2038 0.1665 0.1665 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53902423 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403960.93334564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31205660 PAW double counting = 62248.74275628 -60627.89153178 entropy T*S EENTRO = -0.00157900 eigenvalues EBANDS = -2479.12443929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64804106 eV energy without entropy = -414.64646206 energy(sigma->0) = -414.64751473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.1217205E+00 (-0.3784100E-03) number of electron 674.0000011 magnetization 1.2626432 augmentation part 200.2901730 magnetization 1.2349024 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.006655 electrons x Angstroem Tr[quadrupol] -14348.534135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.433584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84777E-01 rms(broyden)= 0.84777E-01 rms(prec ) = 0.92557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 23.4783 2.8484 2.8484 1.7332 1.7332 1.4221 0.9848 0.9848 1.0609 1.0609 0.7403 0.7403 0.6213 0.6213 0.5438 0.5438 0.5742 0.5514 0.3644 0.2751 0.2751 0.1235 0.3069 0.2809 0.2504 0.2425 0.2391 0.1989 0.2038 0.1665 0.1665 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21874221 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403949.67978009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16054999 PAW double counting = 62247.07558648 -60626.17027069 entropy T*S EENTRO = -0.00158448 eigenvalues EBANDS = -2491.08202252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76976156 eV energy without entropy = -414.76817708 energy(sigma->0) = -414.76923340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10507 total energy-change (2. order) :-0.6706766E-01 (-0.2256939E-03) number of electron 674.0000011 magnetization 1.1274748 augmentation part 200.2830858 magnetization 1.0820329 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.003349 electrons x Angstroem Tr[quadrupol] -14348.238073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.218206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76838E-01 rms(broyden)= 0.76837E-01 rms(prec ) = 0.84380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 23.7235 2.9020 2.9020 1.8455 1.8455 1.4681 1.1905 1.1905 0.9828 0.9828 0.7487 0.7487 0.7095 0.7095 0.6082 0.6082 0.5874 0.5874 0.3706 0.2751 0.2751 0.1235 0.3168 0.3117 0.2694 0.2514 0.2396 0.2396 0.1989 0.2038 0.1665 0.1665 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87053307 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403941.99164516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10620249 PAW double counting = 62250.21602857 -60629.19407645 entropy T*S EENTRO = -0.00140222 eigenvalues EBANDS = -2499.55148706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83682922 eV energy without entropy = -414.83542700 energy(sigma->0) = -414.83636181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11710 total energy-change (2. order) :-0.5345594E-01 (-0.4751552E-03) number of electron 674.0000011 magnetization 0.7816714 augmentation part 200.2800867 magnetization 0.7322084 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.016166 electrons x Angstroem Tr[quadrupol] -14347.689230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.005084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72393E-01 rms(broyden)= 0.72391E-01 rms(prec ) = 0.78067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 23.9504 3.5072 2.3556 2.0128 2.0128 1.7728 0.9771 0.9771 1.1206 1.1206 0.7479 0.7479 0.8153 0.8153 0.6032 0.6032 0.5871 0.5871 0.3802 0.2751 0.2751 0.3555 0.1235 0.3099 0.2764 0.2507 0.2401 0.2401 0.1989 0.2038 0.2027 0.1665 0.1665 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65740303 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403927.11973845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06076356 PAW double counting = 62250.48611583 -60629.30182473 entropy T*S EENTRO = -0.00094749 eigenvalues EBANDS = -2515.38107444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89028515 eV energy without entropy = -414.88933766 energy(sigma->0) = -414.88996932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11539 total energy-change (2. order) :-0.7654989E-01 (-0.3838567E-03) number of electron 674.0000011 magnetization 0.4523449 augmentation part 200.2821396 magnetization 0.4437505 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.025762 electrons x Angstroem Tr[quadrupol] -14347.189785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.447938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49197E-01 rms(broyden)= 0.49195E-01 rms(prec ) = 0.51725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 24.0821 3.6128 2.2458 2.2458 2.1521 2.1521 1.1651 1.1651 0.9737 0.9737 0.9039 0.9039 0.7455 0.7455 0.6073 0.6073 0.5732 0.5732 0.5480 0.3750 0.2751 0.2751 0.1235 0.3348 0.3083 0.2743 0.2504 0.2401 0.2401 0.1989 0.2038 0.1665 0.1665 0.1690 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10024607 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403912.79418749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97599359 PAW double counting = 62247.04577424 -60625.72018532 entropy T*S EENTRO = -0.00083691 eigenvalues EBANDS = -2530.28265677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.96683504 eV energy without entropy = -414.96599814 energy(sigma->0) = -414.96655608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11591 total energy-change (2. order) :-0.9725036E-01 (-0.4350554E-03) number of electron 674.0000011 magnetization 0.3404016 augmentation part 200.2840837 magnetization 0.3658622 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.031161 electrons x Angstroem Tr[quadrupol] -14346.830214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.658422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40093E-01 rms(broyden)= 0.40092E-01 rms(prec ) = 0.41883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 24.0126 4.0145 2.9183 2.1502 2.1502 2.0540 1.2842 1.2842 0.9719 0.9719 0.9837 0.7455 0.7455 0.7653 0.7072 0.6090 0.6090 0.5968 0.5968 0.4077 0.3680 0.2751 0.2751 0.1235 0.3160 0.3066 0.2716 0.2500 0.2400 0.2400 0.1989 0.2038 0.1665 0.1665 0.1686 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.31072121 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403902.14349353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87320509 PAW double counting = 62241.94048327 -60620.47747798 entropy T*S EENTRO = -0.00036527 eigenvalues EBANDS = -2541.27617573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.06408541 eV energy without entropy = -415.06372014 energy(sigma->0) = -415.06396365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12137 total energy-change (2. order) :-0.7694746E-01 (-0.6102902E-03) number of electron 674.0000011 magnetization 0.2831425 augmentation part 200.2791177 magnetization 0.2921771 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.024780 electrons x Angstroem Tr[quadrupol] -14346.452776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.170946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36125E-01 rms(broyden)= 0.36124E-01 rms(prec ) = 0.38602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 23.9633 5.7142 2.6879 2.3632 2.3632 1.8207 1.8207 0.9750 0.9750 1.0602 1.0602 0.7460 0.7460 0.8103 0.8103 0.6038 0.6038 0.5759 0.5759 0.5733 0.3778 0.2751 0.2751 0.3435 0.1235 0.3082 0.2803 0.2650 0.2505 0.2399 0.2399 0.1989 0.2038 0.1665 0.1665 0.1683 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.82325535 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403892.57647696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80531410 PAW double counting = 62241.22608356 -60619.64056957 entropy T*S EENTRO = -0.00002786 eigenvalues EBANDS = -2550.48762903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.14103286 eV energy without entropy = -415.14100501 energy(sigma->0) = -415.14102358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12234 total energy-change (2. order) :-0.8670417E-01 (-0.6587662E-03) number of electron 674.0000011 magnetization 0.1063026 augmentation part 200.2754467 magnetization 0.0982523 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.010859 electrons x Angstroem Tr[quadrupol] -14346.154781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.448334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39533E-01 rms(broyden)= 0.39532E-01 rms(prec ) = 0.47539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 24.0813 7.0966 2.6797 2.6797 2.5539 1.8215 1.8215 0.9744 0.9744 1.0866 1.0866 0.7458 0.7458 0.8392 0.8392 0.6047 0.6047 0.6154 0.5972 0.5972 0.4136 0.3673 0.2751 0.2751 0.1235 0.3269 0.3081 0.2753 0.2540 0.2486 0.2399 0.2399 0.1989 0.2038 0.1665 0.1665 0.1684 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10065798 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403885.32481170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71375081 PAW double counting = 62245.71146284 -60624.14468209 entropy T*S EENTRO = -0.00013802 eigenvalues EBANDS = -2556.99299438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22773703 eV energy without entropy = -415.22759901 energy(sigma->0) = -415.22769102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11900 total energy-change (2. order) :-0.9431434E-01 (-0.5418297E-03) number of electron 674.0000011 magnetization 0.0814577 augmentation part 200.2779869 magnetization 0.0945431 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.004310 electrons x Angstroem Tr[quadrupol] -14346.036203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.165081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30073E-01 rms(broyden)= 0.30072E-01 rms(prec ) = 0.37443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 23.9860 8.0957 2.8160 2.6597 2.6597 1.9018 1.9018 1.2016 1.2016 0.9727 0.9727 0.7455 0.7455 0.8703 0.8703 0.7452 0.6077 0.6077 0.5926 0.5685 0.5685 0.3838 0.2751 0.2751 0.3616 0.1235 0.3256 0.3072 0.2739 0.2396 0.2396 0.2489 0.2482 0.1989 0.2038 0.1665 0.1665 0.1684 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48724554 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403881.77627635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59396518 PAW double counting = 62248.17826343 -60626.71419469 entropy T*S EENTRO = -0.00015773 eigenvalues EBANDS = -2559.79991429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32205137 eV energy without entropy = -415.32189364 energy(sigma->0) = -415.32199880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11651 total energy-change (2. order) :-0.6396914E-01 (-0.3476984E-03) number of electron 674.0000011 magnetization 0.0983255 augmentation part 200.2780540 magnetization 0.1092595 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.017362 electrons x Angstroem Tr[quadrupol] -14346.066849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.665008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17211E-01 rms(broyden)= 0.17210E-01 rms(prec ) = 0.18958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 23.8666 8.7682 2.8371 2.5785 2.5785 1.9562 1.9562 1.3742 1.3742 0.9741 0.9741 0.9259 0.9259 0.7455 0.7455 0.7134 0.6062 0.6062 0.6047 0.6047 0.5987 0.4340 0.3693 0.3693 0.2751 0.2751 0.1235 0.3177 0.3083 0.2734 0.2499 0.2396 0.2396 0.2468 0.1989 0.2038 0.1665 0.1665 0.1684 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98730998 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403882.63648499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52222318 PAW double counting = 62247.58814056 -60626.18844979 entropy T*S EENTRO = -0.00029069 eigenvalues EBANDS = -2558.36748629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38602051 eV energy without entropy = -415.38572982 energy(sigma->0) = -415.38592362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11398 total energy-change (2. order) :-0.4873036E-01 (-0.1914183E-03) number of electron 674.0000011 magnetization -0.0208093 augmentation part 200.2758075 magnetization -0.0194162 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.030529 electrons x Angstroem Tr[quadrupol] -14346.082196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.078279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12769E-01 rms(broyden)= 0.12768E-01 rms(prec ) = 0.15212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 24.0069 9.8787 3.0141 3.0141 2.0847 2.0847 1.9025 1.9025 1.2722 0.9737 0.9737 1.0001 1.0001 0.7455 0.7455 0.7135 0.7135 0.6059 0.6059 0.6199 0.5837 0.5837 0.3962 0.3705 0.2751 0.2751 0.1235 0.3357 0.3102 0.3030 0.2735 0.2396 0.2396 0.2495 0.2472 0.1989 0.2038 0.1665 0.1665 0.1684 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.57402068 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403883.29130736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47932819 PAW double counting = 62244.17258508 -60622.77211126 entropy T*S EENTRO = -0.00044728 eigenvalues EBANDS = -2557.30583646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43475087 eV energy without entropy = -415.43430359 energy(sigma->0) = -415.43460178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11259 total energy-change (2. order) :-0.4869944E-01 (-0.1269032E-03) number of electron 674.0000011 magnetization -0.1177266 augmentation part 200.2756867 magnetization -0.0986048 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.039357 electrons x Angstroem Tr[quadrupol] -14346.057398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -1.390057 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13092E-01 rms(broyden)= 0.13092E-01 rms(prec ) = 0.17433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5727 24.2543 10.7824 3.2911 3.2911 2.1023 2.1023 1.8552 1.8552 0.9739 0.9739 1.1535 1.0434 1.0434 0.7456 0.7456 0.8186 0.8186 0.6056 0.6056 0.6397 0.5836 0.5836 0.5185 0.1235 0.2751 0.2751 0.3837 0.3634 0.3266 0.3071 0.2901 0.2730 0.1989 0.2038 0.2396 0.2396 0.2498 0.2466 0.1665 0.1665 0.1684 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26222437 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403882.66282310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43236468 PAW double counting = 62239.31837990 -60617.88939538 entropy T*S EENTRO = -0.00048128 eigenvalues EBANDS = -2557.65273706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48345032 eV energy without entropy = -415.48296904 energy(sigma->0) = -415.48328989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10862 total energy-change (2. order) :-0.2164403E-01 (-0.4601457E-04) number of electron 674.0000011 magnetization -0.1107539 augmentation part 200.2761504 magnetization -0.0754318 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.045686 electrons x Angstroem Tr[quadrupol] -14346.090503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -1.477289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92061E-02 rms(broyden)= 0.92058E-02 rms(prec ) = 0.10969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 24.2831 11.4005 3.3379 3.3379 2.2217 2.2217 1.7991 1.7991 0.9742 0.9742 1.0967 1.0967 0.9754 0.9754 0.9639 0.7456 0.7456 0.6060 0.6060 0.6947 0.5917 0.5917 0.5809 0.1235 0.2751 0.2751 0.3911 0.3664 0.3425 0.3106 0.3106 0.1989 0.2038 0.2733 0.2646 0.2396 0.2396 0.2498 0.2463 0.1665 0.1665 0.1699 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17497672 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403883.24458862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40947620 PAW double counting = 62237.29057914 -60615.85376687 entropy T*S EENTRO = -0.00042934 eigenvalues EBANDS = -2556.99035911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50509435 eV energy without entropy = -415.50466501 energy(sigma->0) = -415.50495123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9896 total energy-change (2. order) :-0.1151627E-01 (-0.1794360E-04) number of electron 674.0000011 magnetization -0.0590372 augmentation part 200.2751169 magnetization -0.0278953 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.050393 electrons x Angstroem Tr[quadrupol] -14346.132757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -1.479141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64752E-02 rms(broyden)= 0.64750E-02 rms(prec ) = 0.66855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 24.1821 11.6488 3.3134 3.3134 2.3412 2.3412 1.7929 1.7929 1.3298 0.9738 0.9738 1.1368 1.1368 0.7456 0.7456 0.8811 0.8811 0.6060 0.6060 0.6662 0.6056 0.6056 0.5831 0.1235 0.4186 0.4057 0.2751 0.2751 0.3701 0.3333 0.3120 0.3045 0.1989 0.2038 0.2738 0.2396 0.2396 0.2539 0.2500 0.2463 0.1665 0.1665 0.1699 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17311164 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403884.41276390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40378907 PAW double counting = 62237.00619596 -60615.55418932 entropy T*S EENTRO = -0.00036373 eigenvalues EBANDS = -2555.84140786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51661062 eV energy without entropy = -415.51624689 energy(sigma->0) = -415.51648937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9038 total energy-change (2. order) :-0.6086125E-02 (-0.8063975E-05) number of electron 674.0000011 magnetization -0.0120380 augmentation part 200.2739869 magnetization 0.0069148 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.053298 electrons x Angstroem Tr[quadrupol] -14346.149964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -1.564420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45500E-02 rms(broyden)= 0.45498E-02 rms(prec ) = 0.49598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5793 24.1628 11.8274 2.7532 2.7532 1.9989 1.9989 1.8394 1.4328 0.9710 0.9710 1.0091 1.0091 0.8738 0.8738 0.6463 0.6463 0.6143 0.6143 0.5442 0.5442 0.4263 0.3756 0.3677 0.3268 0.3075 0.3008 0.1659 0.1659 0.1682 0.1682 0.1693 0.1942 0.2038 0.2752 0.2447 0.2447 0.2400 0.2512 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08782391 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403885.26580394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40537973 PAW double counting = 62237.51167715 -60616.04627587 entropy T*S EENTRO = -0.00035413 eigenvalues EBANDS = -2554.92416113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52269674 eV energy without entropy = -415.52234261 energy(sigma->0) = -415.52257870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8574 total energy-change (2. order) :-0.3843521E-02 (-0.6156924E-05) number of electron 674.0000011 magnetization -0.0203485 augmentation part 200.2737423 magnetization -0.0124446 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.056475 electrons x Angstroem Tr[quadrupol] -14346.177780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000093 eV added-field ion interaction -1.489177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36636E-02 rms(broyden)= 0.36634E-02 rms(prec ) = 0.46554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 24.1878 11.9740 2.8261 2.8261 2.0132 2.0132 1.7588 1.7588 0.9739 0.9739 1.0033 1.0033 0.9558 0.9558 0.6797 0.6797 0.6189 0.6189 0.5652 0.5652 0.4287 0.3820 0.3820 0.3509 0.3223 0.1662 0.1662 0.1716 0.1716 0.1693 0.1909 0.3084 0.2929 0.2038 0.2755 0.2408 0.2408 0.2399 0.2459 0.2459 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.16305640 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403886.10165513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40607641 PAW double counting = 62237.82130716 -60616.35431949 entropy T*S EENTRO = -0.00036520 eigenvalues EBANDS = -2554.16965796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52654026 eV energy without entropy = -415.52617507 energy(sigma->0) = -415.52641853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8010 total energy-change (2. order) :-0.2002562E-02 (-0.3692165E-05) number of electron 674.0000011 magnetization -0.0260063 augmentation part 200.2743137 magnetization -0.0175720 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.058190 electrons x Angstroem Tr[quadrupol] -14346.206894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -1.187157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22998E-02 rms(broyden)= 0.22995E-02 rms(prec ) = 0.24331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5650 24.2012 12.0288 2.9292 2.9292 2.0180 2.0180 1.8699 1.8699 1.1528 1.1528 0.9798 0.9798 0.9745 0.9745 0.6838 0.6160 0.6160 0.6186 0.6186 0.5555 0.5555 0.4252 0.3840 0.3677 0.3318 0.1623 0.1657 0.1675 0.1675 0.1696 0.1945 0.3132 0.3077 0.2038 0.2810 0.2755 0.2459 0.2459 0.2417 0.2436 0.2436 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46507110 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403886.52726835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40409835 PAW double counting = 62238.01697516 -60616.55343663 entropy T*S EENTRO = -0.00036306 eigenvalues EBANDS = -2554.04263693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52854282 eV energy without entropy = -415.52817976 energy(sigma->0) = -415.52842180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7222 total energy-change (2. order) :-0.7653588E-03 (-0.1740454E-05) number of electron 674.0000011 magnetization -0.0143592 augmentation part 200.2746801 magnetization -0.0053011 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.060784 electrons x Angstroem Tr[quadrupol] -14346.104204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -3.416361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19964E-02 rms(broyden)= 0.19961E-02 rms(prec ) = 0.21767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 24.1771 12.1059 3.0731 3.0731 2.0089 2.0089 1.9371 1.9371 1.2963 1.2963 0.9802 0.9802 0.9808 0.9808 0.7623 0.6528 0.6528 0.5907 0.5907 0.5562 0.5562 0.4771 0.4246 0.3801 0.3671 0.1688 0.1688 0.1659 0.1659 0.1694 0.1924 0.3264 0.3080 0.3080 0.2038 0.2763 0.2755 0.2455 0.2455 0.2410 0.2439 0.2439 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.23585803 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403886.86069353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40352002 PAW double counting = 62237.92468777 -60616.46373031 entropy T*S EENTRO = -0.00037446 eigenvalues EBANDS = -2551.47759323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52930818 eV energy without entropy = -415.52893372 energy(sigma->0) = -415.52918336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6807 total energy-change (2. order) :-0.3720668E-03 (-0.1034324E-05) number of electron 674.0000011 magnetization -0.0043176 augmentation part 200.2744835 magnetization 0.0018606 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.063124 electrons x Angstroem Tr[quadrupol] -14346.054333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -4.677931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16217E-02 rms(broyden)= 0.16214E-02 rms(prec ) = 0.20910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 24.1614 12.2185 3.6228 2.9183 2.2650 1.9968 1.9968 1.7997 1.4004 1.4004 0.9820 0.9820 0.9884 0.9884 0.8778 0.6701 0.6701 0.5934 0.5934 0.6143 0.5757 0.5757 0.4282 0.3787 0.3787 0.3463 0.3253 0.1706 0.1706 0.1663 0.1663 0.1693 0.1890 0.3075 0.2038 0.3013 0.2754 0.2699 0.2446 0.2446 0.2410 0.2438 0.2438 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97427955 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403887.26959882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40472286 PAW double counting = 62237.94195706 -60616.48209060 entropy T*S EENTRO = -0.00038101 eigenvalues EBANDS = -2549.80758683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52968025 eV energy without entropy = -415.52929924 energy(sigma->0) = -415.52955325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6684 total energy-change (2. order) :-0.3415182E-03 (-0.8173449E-06) number of electron 674.0000011 magnetization -0.0048038 augmentation part 200.2741959 magnetization -0.0013726 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.064073 electrons x Angstroem Tr[quadrupol] -14346.030442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -5.321727 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81890E-03 rms(broyden)= 0.81827E-03 rms(prec ) = 0.87461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 19.9728 12.0851 3.5785 2.3005 2.1676 2.1676 1.5435 1.5435 1.0857 1.0857 0.8859 0.8859 0.8395 0.8395 0.6817 0.6352 0.6200 0.5034 0.5034 0.5089 0.1062 0.4087 0.3848 0.3685 0.1665 0.1665 0.1682 0.1697 0.2039 0.3403 0.3254 0.3115 0.2959 0.2755 0.2654 0.2554 0.2333 0.2474 0.2397 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.33047971 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403887.56296755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40583914 PAW double counting = 62238.03376816 -60616.57358024 entropy T*S EENTRO = -0.00038295 eigenvalues EBANDS = -2548.87219557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53002177 eV energy without entropy = -415.52963882 energy(sigma->0) = -415.52989412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5366 total energy-change (2. order) :-0.1713308E-03 (-0.3202086E-06) number of electron 674.0000011 magnetization -0.0083241 augmentation part 200.2741968 magnetization -0.0051354 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.064308 electrons x Angstroem Tr[quadrupol] -14346.023104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction -5.533141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94568E-03 rms(broyden)= 0.94515E-03 rms(prec ) = 0.11517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 19.9113 12.0826 3.7255 2.4410 2.1096 2.1096 1.6814 1.5335 1.1927 1.1927 0.8770 0.8770 0.8540 0.8540 0.6575 0.6575 0.6078 0.5657 0.5657 0.4872 0.0890 0.4038 0.3842 0.3696 0.3627 0.1665 0.1665 0.1698 0.1682 0.2039 0.3265 0.3110 0.3044 0.2806 0.2739 0.2326 0.2603 0.2517 0.2474 0.2398 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11906545 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403887.72519737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40627765 PAW double counting = 62238.08646339 -60616.62668246 entropy T*S EENTRO = -0.00037652 eigenvalues EBANDS = -2548.49876078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53019310 eV energy without entropy = -415.52981658 energy(sigma->0) = -415.53006759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3998 total energy-change (2. order) :-0.1639954E-03 (-0.1125769E-06) number of electron 674.0000011 magnetization -0.0091421 augmentation part 200.2742339 magnetization -0.0052946 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.064362 electrons x Angstroem Tr[quadrupol] -14346.031619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction -5.345794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80175E-03 rms(broyden)= 0.80116E-03 rms(prec ) = 0.90990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 19.9941 12.0665 3.9430 2.5296 2.1765 2.1765 1.8515 1.4226 1.2367 1.2367 0.9086 0.9086 0.9091 0.9091 0.6712 0.6712 0.6103 0.5834 0.5834 0.5367 0.0954 0.4327 0.3876 0.3876 0.3682 0.3529 0.1664 0.1664 0.1698 0.1683 0.3264 0.2038 0.3110 0.3022 0.2766 0.2766 0.2310 0.2594 0.2534 0.2475 0.2399 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30641239 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403887.78554670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40608879 PAW double counting = 62238.01977376 -60616.56064349 entropy T*S EENTRO = -0.00037766 eigenvalues EBANDS = -2548.62508172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53035709 eV energy without entropy = -415.52997943 energy(sigma->0) = -415.53023121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3757 total energy-change (2. order) :-0.2110586E-03 (-0.7018846E-07) number of electron 674.0000011 magnetization -0.0044246 augmentation part 200.2742492 magnetization -0.0006852 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.064523 electrons x Angstroem Tr[quadrupol] -14346.029059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -5.359157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69276E-03 rms(broyden)= 0.69207E-03 rms(prec ) = 0.71295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 19.9310 12.0797 4.1772 2.5254 2.2351 2.2351 2.0418 1.4065 1.2344 1.2344 0.9475 0.9475 0.9144 0.9144 0.7094 0.6615 0.6615 0.6188 0.6188 0.5963 0.5128 0.0912 0.4095 0.3866 0.3728 0.3728 0.1664 0.1664 0.1697 0.1682 0.2038 0.3303 0.3215 0.3108 0.2979 0.2275 0.2750 0.2739 0.2581 0.2398 0.2500 0.2433 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.29304818 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403887.84128330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40598980 PAW double counting = 62237.99503462 -60616.53638033 entropy T*S EENTRO = -0.00037998 eigenvalues EBANDS = -2548.55561469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53056815 eV energy without entropy = -415.53018817 energy(sigma->0) = -415.53044149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4497 total energy-change (2. order) :-0.2038649E-03 (-0.1386785E-06) number of electron 674.0000011 magnetization -0.0006627 augmentation part 200.2741431 magnetization 0.0016069 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.064668 electrons x Angstroem Tr[quadrupol] -14346.037036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -5.178267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50027E-03 rms(broyden)= 0.49932E-03 rms(prec ) = 0.55847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 19.9079 12.0824 4.6607 2.7261 2.3097 2.3097 1.9145 1.6364 1.2768 1.2768 0.9259 0.9259 1.0309 0.9063 0.9063 0.6745 0.6745 0.6117 0.6117 0.5909 0.5644 0.0893 0.4513 0.3964 0.3883 0.3733 0.3605 0.1664 0.1664 0.1697 0.1682 0.2038 0.3290 0.3182 0.3086 0.2259 0.2938 0.2754 0.2728 0.2578 0.2400 0.2489 0.2471 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47393820 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403887.96452244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40628697 PAW double counting = 62238.02757102 -60616.56914724 entropy T*S EENTRO = -0.00038282 eigenvalues EBANDS = -2548.61353325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53077202 eV energy without entropy = -415.53038919 energy(sigma->0) = -415.53064441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4403 total energy-change (2. order) :-0.2041962E-03 (-0.1122717E-06) number of electron 674.0000011 magnetization -0.0002370 augmentation part 200.2740497 magnetization 0.0008812 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.064712 electrons x Angstroem Tr[quadrupol] -14346.054598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -4.795569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30168E-03 rms(broyden)= 0.30012E-03 rms(prec ) = 0.34868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 12.4018 11.7452 4.5810 2.9541 2.3218 1.7836 1.7836 1.1148 1.1148 1.2041 0.9941 0.8398 0.8398 0.8062 0.6582 0.6582 0.6263 0.6263 0.5149 0.5149 0.0716 0.4669 0.3777 0.3777 0.3564 0.1664 0.1664 0.1695 0.1681 0.3286 0.3110 0.2242 0.2924 0.2924 0.2691 0.2691 0.2367 0.2531 0.2480 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.85663554 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.07463978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40652840 PAW double counting = 62238.04779945 -60616.58929064 entropy T*S EENTRO = -0.00038474 eigenvalues EBANDS = -2548.88664198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53097621 eV energy without entropy = -415.53059147 energy(sigma->0) = -415.53084797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4037 total energy-change (2. order) :-0.2382111E-03 (-0.9376825E-07) number of electron 674.0000011 magnetization -0.0018079 augmentation part 200.2740448 magnetization -0.0010417 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.063556 electrons x Angstroem Tr[quadrupol] -14346.206058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -1.675891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83355E-03 rms(broyden)= 0.83294E-03 rms(prec ) = 0.12078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 12.4665 11.6379 4.8306 3.3323 2.2803 1.8282 1.8282 1.1377 1.1377 1.2355 1.1270 1.0267 0.8176 0.8176 0.6649 0.6649 0.6401 0.6401 0.0424 0.5569 0.5170 0.5170 0.4722 0.3813 0.3813 0.1663 0.1663 0.1695 0.1681 0.3555 0.3262 0.2244 0.3117 0.2927 0.2927 0.2693 0.2693 0.2368 0.2426 0.2507 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97631837 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.12379219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40653573 PAW double counting = 62238.03879122 -60616.58002210 entropy T*S EENTRO = -0.00037913 eigenvalues EBANDS = -2551.95768387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53121442 eV energy without entropy = -415.53083530 energy(sigma->0) = -415.53108805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2876 total energy-change (2. order) :-0.1125563E-03 (-0.2567040E-07) number of electron 674.0000011 magnetization -0.0040355 augmentation part 200.2740584 magnetization -0.0030143 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.063381 electrons x Angstroem Tr[quadrupol] -14346.271558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -0.347536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45957E-03 rms(broyden)= 0.45854E-03 rms(prec ) = 0.64977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 12.4483 11.4679 5.8193 3.6297 2.2636 1.9154 1.9154 1.4007 1.1104 1.1104 1.2222 1.0778 0.8299 0.8299 0.6922 0.6922 0.6395 0.6395 0.0400 0.6064 0.5135 0.5135 0.4726 0.4644 0.3810 0.3810 0.3554 0.1663 0.1663 0.1695 0.1681 0.3278 0.2230 0.3103 0.2915 0.2944 0.2686 0.2686 0.2366 0.2426 0.2512 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.30467392 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.10098954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40630192 PAW double counting = 62237.99882662 -60616.53991383 entropy T*S EENTRO = -0.00038068 eigenvalues EBANDS = -2553.30886293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53132698 eV energy without entropy = -415.53094630 energy(sigma->0) = -415.53120009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4303 total energy-change (2. order) :-0.1481278E-03 (-0.1368459E-06) number of electron 674.0000011 magnetization -0.0030804 augmentation part 200.2740665 magnetization -0.0017622 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.064099 electrons x Angstroem Tr[quadrupol] -14346.289403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction 0.031025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74648E-03 rms(broyden)= 0.74578E-03 rms(prec ) = 0.10817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 12.5229 11.5862 6.2676 3.6267 2.2050 2.0001 2.0001 1.4014 1.1928 1.1928 0.8889 0.8889 0.9407 0.9407 0.8830 0.8830 0.0199 0.6165 0.6165 0.5602 0.5602 0.5160 0.5160 0.4718 0.3857 0.3857 0.1663 0.1663 0.1695 0.1681 0.3538 0.3282 0.3151 0.3151 0.2229 0.2941 0.2826 0.2682 0.2682 0.2353 0.2512 0.2478 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68323190 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.08588824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40603410 PAW double counting = 62237.95020430 -60616.49113242 entropy T*S EENTRO = -0.00038514 eigenvalues EBANDS = -2553.70255714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53147511 eV energy without entropy = -415.53108997 energy(sigma->0) = -415.53134673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2612 total energy-change (2. order) :-0.3385467E-04 (-0.1367711E-07) number of electron 674.0000011 magnetization -0.0018423 augmentation part 200.2740463 magnetization -0.0008412 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.064310 electrons x Angstroem Tr[quadrupol] -14346.289788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 0.031127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65267E-03 rms(broyden)= 0.65195E-03 rms(prec ) = 0.96416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 12.4834 11.6961 6.8452 3.5757 2.2173 2.0021 2.0021 1.4402 1.3756 1.3756 1.0024 1.0024 0.9568 0.9568 0.8655 0.7351 0.7351 0.0199 0.5997 0.5523 0.5523 0.5257 0.5257 0.5239 0.4397 0.3852 0.3852 0.3581 0.1663 0.1663 0.1696 0.1681 0.3273 0.3121 0.2995 0.2940 0.2237 0.2320 0.2742 0.2691 0.2590 0.2420 0.2520 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68333300 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.11484836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40612814 PAW double counting = 62237.95488489 -60616.49578828 entropy T*S EENTRO = -0.00038450 eigenvalues EBANDS = -2553.67385140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53150896 eV energy without entropy = -415.53112446 energy(sigma->0) = -415.53138080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2476 total energy-change (2. order) :-0.1513079E-04 (-0.8470641E-08) number of electron 674.0000011 magnetization -0.0001869 augmentation part 200.2740352 magnetization 0.0004414 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.064401 electrons x Angstroem Tr[quadrupol] -14346.290258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000121 eV added-field ion interaction 0.031171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41830E-03 rms(broyden)= 0.41718E-03 rms(prec ) = 0.61564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 11.7491 6.2231 3.9319 2.4466 2.4466 1.9217 1.6982 1.4079 1.4079 0.9951 0.9951 1.0926 0.9947 0.8250 0.7292 0.7292 0.0074 0.5977 0.4930 0.4930 0.5410 0.4812 0.4639 0.4017 0.3763 0.3520 0.1669 0.1679 0.1695 0.2074 0.2074 0.3277 0.3077 0.2983 0.2758 0.2708 0.2517 0.2482 0.2427 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68337697 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.14370932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40624959 PAW double counting = 62237.96710977 -60616.50809001 entropy T*S EENTRO = -0.00038404 eigenvalues EBANDS = -2553.64509458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53152409 eV energy without entropy = -415.53114006 energy(sigma->0) = -415.53139608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2671 total energy-change (2. order) :-0.2420197E-04 (-0.1369219E-07) number of electron 674.0000011 magnetization -0.0010793 augmentation part 200.2740088 magnetization -0.0008958 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.064489 electrons x Angstroem Tr[quadrupol] -14346.280531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -0.161198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27881E-03 rms(broyden)= 0.27712E-03 rms(prec ) = 0.40970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 12.0542 6.5610 4.2818 2.4781 2.4781 2.0032 1.6792 1.4469 1.4469 1.0222 1.0222 1.1109 0.9908 0.8066 0.7812 0.7812 0.0059 0.6230 0.5043 0.5043 0.5407 0.4731 0.4731 0.4046 0.3813 0.1877 0.1669 0.1679 0.1695 0.2077 0.3528 0.3333 0.3186 0.3020 0.2961 0.2749 0.2707 0.2429 0.2429 0.2482 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49100707 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.15661610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40633689 PAW double counting = 62237.98362941 -60616.52465296 entropy T*S EENTRO = -0.00038388 eigenvalues EBANDS = -2553.43988626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53154830 eV energy without entropy = -415.53116441 energy(sigma->0) = -415.53142033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) :-0.3538369E-04 (-0.2899904E-07) number of electron 674.0000011 magnetization -0.0011656 augmentation part 200.2740163 magnetization -0.0008002 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.064590 electrons x Angstroem Tr[quadrupol] -14346.260302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -0.546879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25618E-03 rms(broyden)= 0.25434E-03 rms(prec ) = 0.37223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 12.1023 7.1069 4.4156 2.5218 2.5218 2.1443 1.6570 1.6570 1.4553 1.1156 1.1156 1.1607 0.9789 0.9197 0.7962 0.0179 0.5496 0.5496 0.6090 0.6090 0.6124 0.5446 0.4394 0.4394 0.3922 0.1816 0.1669 0.1693 0.1679 0.2036 0.3697 0.3496 0.3305 0.3118 0.3016 0.2755 0.2719 0.2601 0.2385 0.2432 0.2482 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10532581 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.14319174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40624561 PAW double counting = 62237.97946074 -60616.52055353 entropy T*S EENTRO = -0.00038339 eigenvalues EBANDS = -2553.06750471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53158368 eV energy without entropy = -415.53120029 energy(sigma->0) = -415.53145588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.2119184E-04 (-0.2808942E-07) number of electron 674.0000011 magnetization -0.0009345 augmentation part 200.2740186 magnetization -0.0005717 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.064630 electrons x Angstroem Tr[quadrupol] -14346.250206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -0.740048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10205E-03 rms(broyden)= 0.97334E-04 rms(prec ) = 0.12325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 12.1317 7.8244 4.4312 2.8011 2.4588 2.2076 1.8426 1.8426 1.4143 1.0833 1.0833 1.1325 1.0500 0.9927 0.7973 0.6669 0.6669 0.0161 0.6204 0.5418 0.4944 0.4944 0.4705 0.4705 0.4376 0.3837 0.1768 0.1670 0.1678 0.1693 0.2019 0.3596 0.3409 0.2239 0.3269 0.3069 0.2982 0.2754 0.2713 0.2566 0.2424 0.2483 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.91215676 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.13926521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40621099 PAW double counting = 62237.98710976 -60616.52830325 entropy T*S EENTRO = -0.00038285 eigenvalues EBANDS = -2552.87814861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53160487 eV energy without entropy = -415.53122202 energy(sigma->0) = -415.53147725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2755 total energy-change (2. order) :-0.1090520E-04 (-0.2434152E-07) number of electron 674.0000011 magnetization -0.0004353 augmentation part 200.2740157 magnetization -0.0001660 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.064652 electrons x Angstroem Tr[quadrupol] -14346.230507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -1.126096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10505E-03 rms(broyden)= 0.10047E-03 rms(prec ) = 0.13948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 12.1239 8.5924 4.3647 2.9980 2.5513 2.3748 1.7984 1.7984 1.4296 1.2654 1.1929 0.8897 0.8897 0.9814 0.8339 0.8339 0.8006 0.0042 0.5594 0.5594 0.6287 0.5772 0.5416 0.4655 0.4387 0.1850 0.1737 0.1674 0.1679 0.1693 0.3931 0.3654 0.3654 0.2222 0.3364 0.3263 0.3015 0.2955 0.2748 0.2713 0.2548 0.2423 0.2483 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.52610909 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.14209910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40621046 PAW double counting = 62237.99406078 -60616.53529820 entropy T*S EENTRO = -0.00038244 eigenvalues EBANDS = -2552.48923390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53161578 eV energy without entropy = -415.53123333 energy(sigma->0) = -415.53148830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2413 total energy-change (2. order) :-0.3304784E-05 (-0.9140744E-08) number of electron 674.0000011 magnetization -0.0004353 augmentation part 200.2740157 magnetization -0.0001660 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.064713 electrons x Angstroem Tr[quadrupol] -14346.220560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -1.320239 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33196585 Ewald energy TEWEN = 353993.75838423 -Hartree energ DENC = -403888.14256421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40622004 PAW double counting = 62237.99802926 -60616.53920277 entropy T*S EENTRO = -0.00038290 eigenvalues EBANDS = -2552.29470191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53161908 eV energy without entropy = -415.53123618 energy(sigma->0) = -415.53149145 -------------------------------------------------------------------------------------------------------- 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 -73.8869 2 -73.8762 3 -73.8834 4 -73.8953 5 -73.8850 6 -73.8895 7 -73.8865 8 -73.8868 9 -73.9012 10 -73.8779 11 -73.8876 12 -73.8771 13 -73.8947 14 -73.8902 15 -73.8919 16 -73.8801 17 -74.4012 18 -74.4140 19 -74.3900 20 -74.4010 21 -74.3989 22 -74.4083 23 -74.3971 24 -74.4153 25 -74.3992 26 -74.3976 27 -74.4073 28 -74.4009 29 -74.4130 30 -74.4091 31 -74.4110 32 -74.4060 33 -74.4145 34 -74.3990 35 -74.4250 36 -74.4043 37 -74.4018 38 -74.3916 39 -74.4029 40 -74.4072 41 -74.3976 42 -74.3987 43 -74.4054 44 -74.3957 45 -74.3920 46 -74.4028 47 -74.4333 48 -74.3944 49 -73.8905 50 -73.8849 51 -73.9263 52 -73.9012 53 -73.9809 54 -73.8559 55 -73.9051 56 -73.8939 57 -73.8968 58 -73.8892 59 -73.8876 60 -73.8939 61 -73.8939 62 -73.9233 63 -73.8601 64 -73.8905 65 -39.4239 66 -40.3430 67 -39.9213 68 -40.4628 69 -75.2894 70 -76.4474 71 -77.2585 72 -76.4518 73 -95.0257 E-fermi : -0.2377 XC(G=0): -5.1303 alpha+bet : -5.3858 Fermi energy: -0.2376750218 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1525 1.00000 2 -21.7598 1.00000 3 -21.0878 1.00000 4 -19.5306 1.00000 5 -11.9496 1.00000 6 -9.8341 1.00000 7 -9.6115 1.00000 8 -9.1382 1.00000 9 -8.4755 1.00000 10 -7.9969 1.00000 11 -7.9946 1.00000 12 -7.9929 1.00000 13 -7.9917 1.00000 14 -7.9895 1.00000 15 -7.9835 1.00000 16 -7.5487 1.00000 17 -7.3454 1.00000 18 -7.3073 1.00000 19 -7.1816 1.00000 20 -7.0646 1.00000 21 -7.0620 1.00000 22 -7.0585 1.00000 23 -6.9290 1.00000 24 -6.9208 1.00000 25 -6.9190 1.00000 26 -6.9134 1.00000 27 -6.9058 1.00000 28 -6.9030 1.00000 29 -6.9014 1.00000 30 -6.8998 1.00000 31 -6.8977 1.00000 32 -6.4590 1.00000 33 -6.4580 1.00000 34 -6.4567 1.00000 35 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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) -37.72105 E6 (eV) : -19.9470 E8 (eV) : -17.7741 % 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 389481.66544388895.49740************ -373.62963 -209.14578 -24.87366 Hartree399723.18079399296.39971************ -236.76917 -196.16164 18.32095 E(xc) -2991.79707 -2992.11945 -3009.92016 -0.48523 -0.14294 -0.17209 Local ************************807363.29951 586.55468 411.23315 -0.56137 n-local 308.14501 299.39099 238.28103 0.27999 3.26105 1.93286 augment 3337.03162 3339.47016 3449.76977 0.66125 -1.64516 -0.58138 Kinetic 9873.60678 9881.49389 10141.22326 21.12065 -3.84682 4.90818 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.69414 -39.62156 -26.70921 0.02267 0.01830 -0.00788 ------------------------------------------------------------------------------------- Total -59.37886 -61.25068 -5.56974 -2.24478 3.57014 -1.03439 in kB -30.76164 -31.73135 -2.88544 -1.16293 1.84954 -0.53587 external pressure = -21.79 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 ----------------------------------------------------------------------------------------------- -.342E+00 0.323E+00 0.287E+04 0.330E+00 -.286E+00 -.287E+04 0.174E-01 -.398E-01 -.103E+01 -.601E-04 -.160E-04 0.303E-04 0.637E+00 0.537E-01 0.288E+04 -.621E+00 -.469E-01 -.287E+04 -.114E-01 -.609E-02 -.972E+00 0.112E-03 -.104E-04 0.674E-04 0.733E+00 -.377E+00 0.287E+04 -.690E+00 0.387E+00 -.287E+04 -.443E-01 -.159E-01 -.103E+01 0.109E-03 -.110E-03 0.364E-04 0.181E+01 -.985E+00 0.287E+04 -.179E+01 0.100E+01 -.287E+04 -.203E-01 -.154E-01 -.101E+01 0.156E-04 0.741E-04 0.932E-04 0.969E+00 0.147E+01 0.287E+04 -.980E+00 -.144E+01 -.287E+04 0.164E-01 -.317E-01 -.105E+01 -.180E-03 -.801E-04 0.914E-04 0.112E+01 0.184E+01 0.287E+04 -.110E+01 -.179E+01 -.287E+04 -.185E-01 -.493E-01 -.108E+01 -.969E-04 0.124E-03 0.117E-03 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-.176E+02 -.310E-04 -.229E-04 -.267E-03 ----------------------------------------------------------------------------------------------- -.513E+02 -.150E+02 0.103E+02 0.256E-12 -.341E-12 0.168E-10 0.513E+02 0.150E+02 -.103E+02 0.179E-03 -.139E-03 0.104E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99941 6.36595 0.02170 0.005172 -0.002316 -0.002847 9.61649 8.76684 0.01706 0.004926 0.000645 0.005434 8.23085 6.36711 0.02588 -0.000790 -0.005570 -0.016127 6.84304 8.76653 0.03292 -0.001012 0.001320 -0.009167 12.38355 3.96454 0.02226 0.004943 -0.003201 -0.009413 11.00141 1.56193 0.03223 -0.000077 0.000749 -0.000142 9.61610 3.96490 0.02726 0.000423 -0.003209 -0.010379 2.68613 1.56358 0.01866 -0.002901 0.001755 -0.001246 15.15840 8.76648 0.03707 0.003827 -0.000151 -0.002488 13.76997 6.36806 0.01917 0.003364 -0.002070 -0.004057 12.38480 8.76637 0.02417 0.003263 0.000560 0.007333 5.45768 6.36707 0.02235 -0.000268 -0.004382 -0.012878 8.22928 1.56271 0.02869 -0.000159 0.001370 -0.000115 6.84587 3.96370 0.02486 -0.002273 0.001090 -0.009546 5.45815 1.56269 0.02496 0.004192 0.002434 -0.006034 4.07115 3.96405 0.01636 0.002782 0.001090 -0.015024 12.38496 7.16064 2.31856 -0.000022 -0.004494 0.002907 11.00032 4.75602 2.32203 -0.011463 0.001805 0.002664 9.61614 7.16320 2.31754 -0.006930 0.000971 -0.000783 13.76910 4.75856 2.30479 0.014109 0.004053 0.013297 11.00109 9.56002 2.32417 -0.005378 -0.006426 0.008598 4.07191 2.35821 2.31410 -0.003709 -0.001818 -0.009907 8.23230 9.56305 2.31726 -0.005388 -0.015896 0.017072 12.38682 2.35310 2.32072 0.002163 0.001645 0.000372 8.22980 4.75896 2.31885 -0.006008 0.011344 -0.003475 6.84046 7.15897 2.32227 0.002512 0.001951 0.006040 5.45590 4.75634 2.30820 0.001608 0.013560 0.025615 15.15835 7.15796 2.32268 0.007099 -0.008086 0.009826 9.61710 2.35293 2.32541 0.001708 -0.001930 0.000161 13.77058 9.55890 2.32935 0.004903 -0.000285 0.001987 6.84409 2.35706 2.32304 -0.005240 -0.003936 -0.004969 16.54438 9.55033 2.34140 0.002896 -0.010999 0.005850 5.45844 3.14594 4.57002 -0.018145 0.003888 -0.041852 4.06438 5.54767 4.55489 0.015126 -0.000633 0.000424 2.67274 3.14661 4.56425 0.022133 0.005632 -0.007916 12.37957 5.54768 4.56952 -0.000864 -0.001872 -0.022967 6.84481 0.75335 4.58871 0.001946 -0.001270 -0.024316 10.99881 7.95344 4.58372 0.000595 -0.003106 -0.022365 4.06904 0.75525 4.58204 -0.004881 -0.005332 -0.023217 13.77091 7.95961 4.58038 -0.005190 -0.013977 -0.011725 9.61762 5.54932 4.57364 -0.015573 -0.003951 -0.014498 8.24003 3.14718 4.57651 -0.016147 0.011273 -0.005208 6.83955 5.55070 4.56509 -0.002982 -0.014548 0.019183 10.99922 3.14193 4.58640 -0.016910 0.017657 -0.022816 8.22763 7.96595 4.57094 0.000114 -0.020660 -0.014679 1.29416 0.74887 4.58985 0.001129 -0.011933 -0.019870 5.45634 7.94005 4.60839 -0.002823 -0.015475 -0.012036 9.61661 0.74673 4.59601 -0.007191 -0.000071 -0.022033 6.84674 3.92596 6.84725 0.039103 0.000436 0.079580 5.45138 1.53644 6.88364 0.007877 0.016428 -0.013505 4.04315 3.92244 6.82441 0.033705 -0.016959 0.004149 8.22781 1.53972 6.89271 -0.005963 0.032069 0.046350 5.44937 6.33191 6.87297 -0.003311 -0.039764 0.054666 15.14883 8.74751 6.89738 -0.002003 -0.001506 -0.002116 13.74808 6.35063 6.83879 -0.002798 -0.005534 0.021105 12.38035 8.74942 6.88790 -0.005821 -0.000571 -0.009618 2.67357 1.53828 6.88266 0.003321 -0.007321 -0.011578 12.37253 3.94357 6.87771 -0.001644 -0.003364 -0.012820 10.99428 1.54298 6.89779 -0.003231 -0.002325 -0.022369 9.61852 3.94357 6.88928 -0.092939 -0.018368 0.104490 9.61202 8.75065 6.88352 -0.007928 -0.019820 -0.019007 8.23955 6.35973 6.83527 -0.037155 -0.011317 -0.013201 6.84261 8.75056 6.89360 0.002058 -0.014993 -0.021749 10.99613 6.34934 6.88285 -0.009412 -0.009474 -0.035317 8.38750 3.46132 9.48063 0.733392 -0.756545 3.352549 8.10394 5.30754 8.85528 1.124654 -1.244472 -3.050160 5.49649 4.87285 9.61990 0.754678 -0.231789 0.684025 4.74809 6.23557 9.61589 0.015468 0.891714 0.717043 7.92748 5.42837 9.75957 -1.519079 2.210411 4.997194 4.81127 5.38931 9.18280 -0.846224 -0.267234 -1.282152 8.57407 3.39747 10.63572 0.405914 -3.193021 -4.265047 6.34691 4.45518 11.26466 -4.592814 -1.300025 0.325666 7.73289 4.49096 11.25923 4.041545 4.076148 -1.370845 ----------------------------------------------------------------------------------- total drift: -0.000462 -0.000107 0.002408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.2526695021 eV energy without entropy= -453.2522866063 energy(sigma->0) = -453.25254187 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 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 7.198 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 7.198 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 7.200 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.217 7.215 7.807 50 0.375 0.214 7.204 7.793 51 0.370 0.213 7.211 7.795 52 0.376 0.216 7.201 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 7.800 56 0.376 0.215 7.202 7.792 57 0.376 0.215 7.202 7.792 58 0.376 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.205 7.799 61 0.376 0.215 7.202 7.792 62 0.379 0.221 7.213 7.813 63 0.373 0.212 7.206 7.792 64 0.375 0.214 7.203 7.792 65 0.902 0.392 0.206 1.500 66 1.218 0.803 0.400 2.421 67 1.179 0.687 0.368 2.234 68 1.203 0.660 0.372 2.236 69 0.147 0.646 0.000 0.793 70 0.146 0.645 0.000 0.792 71 0.152 0.632 0.000 0.784 72 0.153 0.638 0.000 0.791 73 0.517 0.684 0.125 1.326 -------------------------------------------------- tot 29.30 21.39 462.31 513.00 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): 5654.891 User time (sec): 4588.242 System time (sec): 1066.649 Elapsed time (sec): 5665.081 Maximum memory used (kb): 211988. Average memory used (kb): N/A Minor page faults: 250397 Major page faults: 0 Voluntary context switches: 3503