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 2024.10.01 18:28:15 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 24 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 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 62 2.77 19 2.77 42 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 62 2.77 47 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 66 2.73 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.19 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.78 43 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.564 0.378 0.334- 71 1.01 73 1.93 66 2.00 66 0.469 0.563 0.302- 69 1.14 65 2.00 62 2.19 60 2.73 67 0.245 0.509 0.331- 70 0.99 68 1.56 68 0.101 0.645 0.330- 70 0.98 67 1.56 69 0.417 0.535 0.331- 66 1.14 70 0.151 0.552 0.317- 68 0.98 67 0.99 71 0.595 0.342 0.366- 65 1.01 72 0.348 0.458 0.397- 73 0.466 0.479 0.388- 65 1.93 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 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660854470 0.662971180 0.000646100 0.411056750 0.913033690 0.000562070 0.410985960 0.663079800 0.000604890 0.160831470 0.913056770 0.000885470 0.910848100 0.412891120 0.000689940 0.911140370 0.162719820 0.001048980 0.661055840 0.412874350 0.000719000 0.160994450 0.163016890 0.000680720 0.910925870 0.913002350 0.001080720 0.910652210 0.663144890 0.000561870 0.660827740 0.912969090 0.000812680 0.160888940 0.663048240 0.000526740 0.661038050 0.162752010 0.000896910 0.411139740 0.412822290 0.000655870 0.411081400 0.162775040 0.000822830 0.160972220 0.412867280 0.000486310 0.744443670 0.745790400 0.079727110 0.744685920 0.495491240 0.079710200 0.494451770 0.746125120 0.079592280 0.994522060 0.495758470 0.079400080 0.494561660 0.995779510 0.079941560 0.244690230 0.245906450 0.079716100 0.244558770 0.996210900 0.079640200 0.994975790 0.245553470 0.079891950 0.494510050 0.495807630 0.079539970 0.244374330 0.745789110 0.079638030 0.244487460 0.495694870 0.079354390 0.994639690 0.745592550 0.079746340 0.744890920 0.245382000 0.079896700 0.744481940 0.995709710 0.080060470 0.494588870 0.245671740 0.079825530 0.994952610 0.995088300 0.080346160 0.328358410 0.328237550 0.157222040 0.077835310 0.578325790 0.156751970 0.077813590 0.328286850 0.157334590 0.827903800 0.578103670 0.157166510 0.578147720 0.078756640 0.157797030 0.578027550 0.828667700 0.157580260 0.327857470 0.078904180 0.157622730 0.827732830 0.829160410 0.157510850 0.578536580 0.578317100 0.157102360 0.578993670 0.328218190 0.157269640 0.328024870 0.578521770 0.156841140 0.828557590 0.327813880 0.157570030 0.327412310 0.829956040 0.156996680 0.077915480 0.078528120 0.157780510 0.078453060 0.827830060 0.158051110 0.828339070 0.078337470 0.157948950 0.412668660 0.409856140 0.235391200 0.411752390 0.160741140 0.236850960 0.160658830 0.409847880 0.235287010 0.661760320 0.161214030 0.237063370 0.161415110 0.660772940 0.235939060 0.910903180 0.911680170 0.237151470 0.909299120 0.662151260 0.235448420 0.660999340 0.911860030 0.236926600 0.161276700 0.160784710 0.236839250 0.910748740 0.411285490 0.236600740 0.911313470 0.161310920 0.237080330 0.662044480 0.411141740 0.236726120 0.411347640 0.911870540 0.236694000 0.411899920 0.663261990 0.234884620 0.161576690 0.911792730 0.236870360 0.661325410 0.661637140 0.236610050 0.564068990 0.377522010 0.334048500 0.469296830 0.562913860 0.302397240 0.245309890 0.509363010 0.330652030 0.100916630 0.645258240 0.330259860 0.416560710 0.535061890 0.330590480 0.150762230 0.551568310 0.317239270 0.595451950 0.342280450 0.366445070 0.348144320 0.457774840 0.397082630 0.465643940 0.479026230 0.388448250 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550 length of vectors 11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66085447 0.66297118 0.00064610 0.41105675 0.91303369 0.00056207 0.41098596 0.66307980 0.00060489 0.16083147 0.91305677 0.00088547 0.91084810 0.41289112 0.00068994 0.91114037 0.16271982 0.00104898 0.66105584 0.41287435 0.00071900 0.16099445 0.16301689 0.00068072 0.91092587 0.91300235 0.00108072 0.91065221 0.66314489 0.00056187 0.66082774 0.91296909 0.00081268 0.16088894 0.66304824 0.00052674 0.66103805 0.16275201 0.00089691 0.41113974 0.41282229 0.00065587 0.41108140 0.16277504 0.00082283 0.16097222 0.41286728 0.00048631 0.74444367 0.74579040 0.07972711 0.74468592 0.49549124 0.07971020 0.49445177 0.74612512 0.07959228 0.99452206 0.49575847 0.07940008 0.49456166 0.99577951 0.07994156 0.24469023 0.24590645 0.07971610 0.24455877 0.99621090 0.07964020 0.99497579 0.24555347 0.07989195 0.49451005 0.49580763 0.07953997 0.24437433 0.74578911 0.07963803 0.24448746 0.49569487 0.07935439 0.99463969 0.74559255 0.07974634 0.74489092 0.24538200 0.07989670 0.74448194 0.99570971 0.08006047 0.49458887 0.24567174 0.07982553 0.99495261 0.99508830 0.08034616 0.32835841 0.32823755 0.15722204 0.07783531 0.57832579 0.15675197 0.07781359 0.32828685 0.15733459 0.82790380 0.57810367 0.15716651 0.57814772 0.07875664 0.15779703 0.57802755 0.82866770 0.15758026 0.32785747 0.07890418 0.15762273 0.82773283 0.82916041 0.15751085 0.57853658 0.57831710 0.15710236 0.57899367 0.32821819 0.15726964 0.32802487 0.57852177 0.15684114 0.82855759 0.32781388 0.15757003 0.32741231 0.82995604 0.15699668 0.07791548 0.07852812 0.15778051 0.07845306 0.82783006 0.15805111 0.82833907 0.07833747 0.15794895 0.41266866 0.40985614 0.23539120 0.41175239 0.16074114 0.23685096 0.16065883 0.40984788 0.23528701 0.66176032 0.16121403 0.23706337 0.16141511 0.66077294 0.23593906 0.91090318 0.91168017 0.23715147 0.90929912 0.66215126 0.23544842 0.66099934 0.91186003 0.23692660 0.16127670 0.16078471 0.23683925 0.91074874 0.41128549 0.23660074 0.91131347 0.16131092 0.23708033 0.66204448 0.41114174 0.23672612 0.41134764 0.91187054 0.23669400 0.41189992 0.66326199 0.23488462 0.16157669 0.91179273 0.23687036 0.66132541 0.66163714 0.23661005 0.56406899 0.37752201 0.33404850 0.46929683 0.56291386 0.30239724 0.24530989 0.50936301 0.33065203 0.10091663 0.64525824 0.33025986 0.41656071 0.53506189 0.33059048 0.15076223 0.55156831 0.31723927 0.59545195 0.34228045 0.36644507 0.34814432 0.45777484 0.39708263 0.46564394 0.47902623 0.38844825 position of ions in cartesian coordinates (Angst): 11.00197365 6.36554185 0.01877076 9.61870037 8.76652612 0.01632949 8.23230887 6.36658477 0.01757351 6.84460594 8.76674772 0.02572504 12.38732167 3.96438908 0.02004442 11.00375018 1.56236026 0.03047540 9.61780718 3.96422806 0.02088868 2.68860501 1.56521259 0.01977656 15.16052503 8.76622521 0.03139752 13.77241888 6.36720973 0.01632368 12.38752797 8.76590586 0.02361031 5.45933355 6.36628175 0.01530307 8.23106949 1.56266933 0.02605740 6.84672406 3.96372820 0.01905461 5.45995306 1.56289046 0.02390520 4.07339146 3.96416018 0.01412848 12.38782278 7.16073360 2.31626487 11.00298794 4.75747713 2.31577359 9.61804337 7.16394742 2.31234773 13.77437734 4.76004295 2.30676386 11.00320810 9.56101311 2.32249516 4.07602572 2.36107971 2.31594500 8.23384273 9.56515512 2.31373992 12.39240912 2.35769056 2.32105387 8.23106726 4.76051496 2.31082800 6.84359743 7.16072121 2.31367688 5.45846701 4.75943229 2.30543645 15.16062399 7.15883393 2.31682354 9.61879292 2.35604418 2.32119187 13.77366204 9.56034292 2.32594978 6.84532557 2.35882613 2.31912420 16.54716028 9.55437643 2.33424976 5.46004463 3.15158475 4.56767952 4.06887177 5.55281607 4.55402285 2.68255283 3.15205811 4.57094937 12.38357396 5.55068337 4.56606624 6.84644873 0.75618474 4.58438437 11.00221018 7.95648300 4.57808667 4.07232392 0.75760135 4.57932053 13.77339868 7.96121378 4.57607015 9.62004795 5.55273263 4.56420253 8.23870509 3.15139887 4.56906241 6.84378453 5.55469777 4.55661346 11.00335376 3.14751687 4.57778947 8.23080620 7.96885305 4.56113227 1.29915768 0.75399059 4.58390442 5.45883491 7.94844037 4.59176600 9.61797128 0.75216006 4.58879801 6.84723234 3.93524861 6.83868218 5.45611743 1.54336189 6.88109173 4.05317905 3.93516930 6.83565521 8.23055151 1.54790236 6.88726275 5.45255414 6.34443537 6.85459883 15.15294403 8.75353025 6.88982227 13.75190917 6.35766936 6.84034456 12.38328247 8.75525718 6.88328925 2.67936031 1.54378023 6.88075153 12.37731935 3.94897256 6.87382223 10.99785916 1.54883265 6.88775548 9.61916350 3.94759234 6.87746483 9.61547758 8.75535809 6.87653166 8.24345182 6.36833407 6.82396481 6.84586098 8.75461100 6.88165535 10.99979973 6.35273302 6.87409271 8.34654988 3.62479128 9.70491473 8.32353081 5.40483786 8.78536928 5.54335384 4.89066743 9.60623908 4.69580866 6.19547041 9.59484560 7.58445480 5.13741616 9.60445091 4.72907643 5.29590315 9.21656605 8.49912980 3.28641817 10.64611324 6.39749238 4.39534174 11.53620826 7.81800478 4.59938774 11.28535869 -------------------------------------------------------------------------------------------------------- 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 4616 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4226088E+04 (-0.2538400E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.204725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006159 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847773 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -404265.56315044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79925442 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00120606 eigenvalues EBANDS = 2477.28793378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.08773559 eV energy without entropy = 4226.08894164 energy(sigma->0) = 4226.08813761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4328916E+04 (-0.3926651E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.204725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006159 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847773 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -404265.56315044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79925442 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00225316 eigenvalues EBANDS = -1851.63131568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.82805466 eV energy without entropy = -102.83030782 energy(sigma->0) = -102.82880571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3231140E+03 (-0.3025560E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.204725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006159 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847773 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -404265.56315044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79925442 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00674629 eigenvalues EBANDS = -2174.74980246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.94204831 eV energy without entropy = -425.94879460 energy(sigma->0) = -425.94429707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8598084E+01 (-0.8492576E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.204725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006159 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847773 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -404265.56315044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79925442 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01005688 eigenvalues EBANDS = -2183.35119723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54013249 eV energy without entropy = -434.55018937 energy(sigma->0) = -434.54348478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.3021503E+00 (-0.3011986E+00) number of electron 674.0000009 magnetization 69.7827054 augmentation part 188.6546767 magnetization 54.6389193 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14372.204725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98792E+01 rms(broyden)= 0.98788E+01 rms(prec ) = 0.99484E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847773 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -404265.56315044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79925442 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01025570 eigenvalues EBANDS = -2183.65354631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84228275 eV energy without entropy = -434.85253845 energy(sigma->0) = -434.84570132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9672 total energy-change (2. order) : 0.5712358E+02 (-0.1148333E+02) number of electron 674.0000009 magnetization 66.5900191 augmentation part 198.5250154 magnetization 48.0498162 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.175893 electrons x Angstroem Tr[quadrupol] -14362.927260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000905 eV added-field ion interaction 1.508024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68035E+01 rms(broyden)= 0.68033E+01 rms(prec ) = 0.70317E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 1.0464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15943681 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403531.89212730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.07637718 PAW double counting = 52007.37380851 -50298.58807201 entropy T*S EENTRO = 0.00098178 eigenvalues EBANDS = -2779.90361405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.71870663 eV energy without entropy = -377.71968841 energy(sigma->0) = -377.71903389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) :-0.1595815E+03 (-0.1902355E+02) number of electron 674.0000009 magnetization 63.9344864 augmentation part 192.8515207 magnetization 50.8269360 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.686321 electrons x Angstroem Tr[quadrupol] -14383.006320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.211112 eV added-field ion interaction -47.076097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96619E+01 rms(broyden)= 0.96616E+01 rms(prec ) = 0.11436E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 1.3731 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.36510898 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -404301.74638921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54924098 PAW double counting = 56897.50651144 -55232.94173601 entropy T*S EENTRO = 0.00840773 eigenvalues EBANDS = -2063.09582545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -537.30017909 eV energy without entropy = -537.30858682 energy(sigma->0) = -537.30298167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) : 0.5811136E+02 (-0.9284149E+01) number of electron 674.0000010 magnetization 62.4991216 augmentation part 198.7770845 magnetization 48.8598328 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.820216 electrons x Angstroem Tr[quadrupol] -14378.966294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.232682 eV added-field ion interaction 83.080258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77517E+01 rms(broyden)= 0.77510E+01 rms(prec ) = 0.97923E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7615 1.6144 0.4568 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.49989433 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403829.13131382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.87479794 PAW double counting = 59799.28796310 -58167.97689012 entropy T*S EENTRO = -0.00768994 eigenvalues EBANDS = -2577.79008502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.18882108 eV energy without entropy = -479.18113114 energy(sigma->0) = -479.18625777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10155 total energy-change (2. order) : 0.5777150E+02 (-0.4141961E+01) number of electron 674.0000009 magnetization 60.3109741 augmentation part 201.0904029 magnetization 50.4188814 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.726481 electrons x Angstroem Tr[quadrupol] -14366.892968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.087201 eV added-field ion interaction -56.011267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57241E+01 rms(broyden)= 0.57234E+01 rms(prec ) = 0.79513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7812 1.9541 0.7255 0.3142 0.1309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.55385061 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403620.70744577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.46330128 PAW double counting = 60824.86996174 -59204.81325608 entropy T*S EENTRO = 0.01467282 eigenvalues EBANDS = -2578.85290957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.41732252 eV energy without entropy = -421.43199534 energy(sigma->0) = -421.42221346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10469 total energy-change (2. order) : 0.1539457E+02 (-0.4641897E+01) number of electron 674.0000010 magnetization 58.0214663 augmentation part 200.5281523 magnetization 41.2978749 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.180105 electrons x Angstroem Tr[quadrupol] -14381.598628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.040742 eV added-field ion interaction 38.285488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49165E+01 rms(broyden)= 0.49162E+01 rms(prec ) = 0.60540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7520 2.2091 0.8123 0.3674 0.2607 0.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.89706438 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403895.26319216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.46253339 PAW double counting = 61636.24855198 -60021.64333895 entropy T*S EENTRO = 0.00973917 eigenvalues EBANDS = -2377.78860990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.02274966 eV energy without entropy = -406.03248883 energy(sigma->0) = -406.02599605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9625 total energy-change (2. order) : 0.2454329E+02 (-0.8262933E+00) number of electron 674.0000010 magnetization 57.1265682 augmentation part 200.6460261 magnetization 42.5112128 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.182601 electrons x Angstroem Tr[quadrupol] -14380.520096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000975 eV added-field ion interaction 2.655155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32983E+01 rms(broyden)= 0.32982E+01 rms(prec ) = 0.38320E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7005 1.9587 0.7870 0.7870 0.2778 0.2778 0.1146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30649769 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403949.82975745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.63361240 PAW double counting = 62244.40696977 -60633.69875522 entropy T*S EENTRO = 0.00855939 eigenvalues EBANDS = -2261.36108492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.47945590 eV energy without entropy = -381.48801529 energy(sigma->0) = -381.48230903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.5581101E+01 (-0.5659301E+00) number of electron 674.0000010 magnetization 56.0047730 augmentation part 200.8892057 magnetization 41.0177496 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.256332 electrons x Angstroem Tr[quadrupol] -14377.510669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001922 eV added-field ion interaction 2.962473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26366E+01 rms(broyden)= 0.26366E+01 rms(prec ) = 0.32430E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 1.8209 0.9073 0.9073 0.1135 0.3057 0.2814 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.61286949 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403887.80254409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.40765728 PAW double counting = 61729.77106030 -60111.53601758 entropy T*S EENTRO = 0.00149392 eigenvalues EBANDS = -2327.40737667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89835491 eV energy without entropy = -375.89984882 energy(sigma->0) = -375.89885288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) : 0.2516313E+01 (-0.3614858E+00) number of electron 674.0000009 magnetization 54.7642421 augmentation part 200.8247930 magnetization 38.4911742 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.112075 electrons x Angstroem Tr[quadrupol] -14375.817045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction 1.295271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15602E+01 rms(broyden)= 0.15601E+01 rms(prec ) = 0.17361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6450 1.9135 0.9169 0.9169 0.5604 0.2689 0.2689 0.1137 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94722175 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403852.38260188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.06045648 PAW double counting = 61548.01450182 -59926.37763774 entropy T*S EENTRO = -0.00267817 eigenvalues EBANDS = -2360.69580630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.38204160 eV energy without entropy = -373.37936343 energy(sigma->0) = -373.38114888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.2046706E+01 (-0.1565328E+00) number of electron 674.0000009 magnetization 53.5917917 augmentation part 200.8047444 magnetization 37.7762324 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.183033 electrons x Angstroem Tr[quadrupol] -14375.483673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000980 eV added-field ion interaction -1.569237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12450E+01 rms(broyden)= 0.12449E+01 rms(prec ) = 0.13293E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6103 1.9493 0.9126 0.9126 0.4934 0.3119 0.3119 0.1137 0.2439 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08210093 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403849.10997767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.58992467 PAW double counting = 61674.64549626 -60053.89324315 entropy T*S EENTRO = -0.01549142 eigenvalues EBANDS = -2359.78205998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.42874791 eV energy without entropy = -375.41325649 energy(sigma->0) = -375.42358410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) :-0.4221673E+01 (-0.9105061E-01) number of electron 674.0000009 magnetization 51.1975759 augmentation part 200.7784526 magnetization 35.0357623 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.252463 electrons x Angstroem Tr[quadrupol] -14375.878723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001865 eV added-field ion interaction -1.411247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11688E+01 rms(broyden)= 0.11688E+01 rms(prec ) = 0.13070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6477 1.9936 0.9441 0.9441 0.6701 0.6701 0.3937 0.2722 0.2722 0.1137 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23920634 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403860.29139783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.39573119 PAW double counting = 61750.06746494 -60129.98658777 entropy T*S EENTRO = -0.00651364 eigenvalues EBANDS = -2349.12282637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.65042070 eV energy without entropy = -379.64390706 energy(sigma->0) = -379.64824949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11440 total energy-change (2. order) :-0.5858137E+01 (-0.2303203E+00) number of electron 674.0000009 magnetization 48.1756343 augmentation part 200.5934456 magnetization 32.5491084 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.119317 electrons x Angstroem Tr[quadrupol] -14376.780712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction -1.022967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10968E+01 rms(broyden)= 0.10968E+01 rms(prec ) = 0.11587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 2.1424 1.3551 1.3551 0.8692 0.5698 0.5698 0.1137 0.2775 0.2775 0.2063 0.2296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62893502 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403893.16228110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.67575604 PAW double counting = 61815.48514932 -60195.87468924 entropy T*S EENTRO = -0.00089016 eigenvalues EBANDS = -2318.31504013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50855781 eV energy without entropy = -385.50766765 energy(sigma->0) = -385.50826109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.5490756E+01 (-0.2048404E+00) number of electron 674.0000009 magnetization 46.3319239 augmentation part 200.3898482 magnetization 31.3793663 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.002805 electrons x Angstroem Tr[quadrupol] -14377.395422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.049158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10244E+01 rms(broyden)= 0.10244E+01 rms(prec ) = 0.10962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7165 2.2074 1.4230 1.4230 0.9859 0.5113 0.5113 0.4347 0.1137 0.2737 0.2737 0.2398 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60316040 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403919.99325953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.50656487 PAW double counting = 61831.40241195 -60211.68902860 entropy T*S EENTRO = -0.00375499 eigenvalues EBANDS = -2294.87990995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.99931343 eV energy without entropy = -390.99555844 energy(sigma->0) = -390.99806177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10371 total energy-change (2. order) :-0.1530084E+01 (-0.5947591E-01) number of electron 674.0000009 magnetization 44.1929650 augmentation part 200.3097757 magnetization 29.5096798 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.047925 electrons x Angstroem Tr[quadrupol] -14377.282537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -0.982854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87577E+00 rms(broyden)= 0.87576E+00 rms(prec ) = 0.93950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 2.1419 1.5076 1.2340 1.2340 0.6380 0.6380 0.5363 0.1137 0.2746 0.2746 0.3011 0.2221 0.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66939745 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403922.03633881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.92667826 PAW double counting = 61766.93557458 -60146.28129018 entropy T*S EENTRO = -0.00395178 eigenvalues EBANDS = -2293.79396988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.52939792 eV energy without entropy = -392.52544614 energy(sigma->0) = -392.52808066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.2864578E+01 (-0.7722201E-01) number of electron 674.0000009 magnetization 42.6261380 augmentation part 200.2350734 magnetization 28.6421367 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.085058 electrons x Angstroem Tr[quadrupol] -14376.990998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction -1.490587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72377E+00 rms(broyden)= 0.72375E+00 rms(prec ) = 0.80503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7101 2.0664 2.0664 1.0726 1.0726 0.7165 0.7165 0.4491 0.4491 0.1137 0.2775 0.2775 0.2009 0.2314 0.2314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.16151957 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403918.67810489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.21840094 PAW double counting = 61636.50492124 -60014.06596900 entropy T*S EENTRO = 0.00201149 eigenvalues EBANDS = -2299.59125741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.39397561 eV energy without entropy = -395.39598710 energy(sigma->0) = -395.39464610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10754 total energy-change (2. order) :-0.2216631E+01 (-0.3724514E-01) number of electron 674.0000009 magnetization 41.9636917 augmentation part 200.1979852 magnetization 28.4852992 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.084885 electrons x Angstroem Tr[quadrupol] -14376.883963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -3.260399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61963E+00 rms(broyden)= 0.61962E+00 rms(prec ) = 0.67592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 2.0806 2.0806 1.0531 1.0531 0.7663 0.7663 0.4572 0.4572 0.1137 0.2839 0.2839 0.2500 0.2500 0.1998 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.39170819 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403918.92464986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.58361176 PAW double counting = 61575.13307540 -59951.83007235 entropy T*S EENTRO = -0.00726247 eigenvalues EBANDS = -2299.01151958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.61060647 eV energy without entropy = -397.60334399 energy(sigma->0) = -397.60818564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.9230924E+00 (-0.7622441E-02) number of electron 674.0000009 magnetization 39.4708972 augmentation part 200.1910757 magnetization 26.2742534 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.081269 electrons x Angstroem Tr[quadrupol] -14376.924287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -4.091426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59054E+00 rms(broyden)= 0.59054E+00 rms(prec ) = 0.63387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7409 2.2080 2.2080 1.1029 1.1029 0.9740 0.9740 0.5492 0.5492 0.5331 0.1137 0.3285 0.2757 0.2757 0.2435 0.2013 0.2149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56069912 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403919.34409260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.79286526 PAW double counting = 61569.38347178 -59945.98055943 entropy T*S EENTRO = -0.01252611 eigenvalues EBANDS = -2297.98805932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.53369886 eV energy without entropy = -398.52117275 energy(sigma->0) = -398.52952349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12103 total energy-change (2. order) :-0.2177687E+01 (-0.5074300E-01) number of electron 674.0000009 magnetization 34.8971458 augmentation part 200.1746066 magnetization 22.7829180 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.072675 electrons x Angstroem Tr[quadrupol] -14377.166778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -4.092441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56805E+00 rms(broyden)= 0.56804E+00 rms(prec ) = 0.60631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7933 3.0578 2.1147 1.3665 1.3665 0.8918 0.8918 0.5966 0.5966 0.6383 0.1137 0.3706 0.2765 0.2765 0.2705 0.2435 0.2009 0.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.55972257 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403922.25575406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.18026979 PAW double counting = 61559.62106652 -59936.09608709 entropy T*S EENTRO = -0.02113466 eigenvalues EBANDS = -2295.75397108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.71138557 eV energy without entropy = -400.69025091 energy(sigma->0) = -400.70434068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13553 total energy-change (2. order) :-0.3515039E+01 (-0.1337037E+00) number of electron 674.0000009 magnetization 29.5111743 augmentation part 200.1188643 magnetization 19.1947504 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.073604 electrons x Angstroem Tr[quadrupol] -14377.510517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction -3.925134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55232E+00 rms(broyden)= 0.55231E+00 rms(prec ) = 0.61092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8660 4.4105 2.1439 1.4838 1.4838 0.8616 0.8616 0.7268 0.6129 0.6129 0.5044 0.1137 0.2760 0.2760 0.3143 0.2584 0.2341 0.2014 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72702591 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403924.39502303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.57331666 PAW double counting = 61509.25597086 -59885.29565602 entropy T*S EENTRO = -0.01673922 eigenvalues EBANDS = -2295.12982243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.22642484 eV energy without entropy = -404.20968562 energy(sigma->0) = -404.22084510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13997 total energy-change (2. order) :-0.3744970E+01 (-0.1484699E+00) number of electron 674.0000009 magnetization 24.3746674 augmentation part 199.9882560 magnetization 16.0651335 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.089158 electrons x Angstroem Tr[quadrupol] -14377.803328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000233 eV added-field ion interaction -4.488590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57272E+00 rms(broyden)= 0.57271E+00 rms(prec ) = 0.64298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9422 6.1756 2.1241 1.5550 1.5550 0.8955 0.8955 0.6136 0.6136 0.6766 0.5839 0.1137 0.3787 0.2762 0.2762 0.3063 0.2452 0.2149 0.2002 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16349588 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403921.46503634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.59693949 PAW double counting = 61428.43997068 -59803.92192160 entropy T*S EENTRO = -0.02040992 eigenvalues EBANDS = -2298.81893517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.97139453 eV energy without entropy = -407.95098461 energy(sigma->0) = -407.96459122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13510 total energy-change (2. order) :-0.2341567E+01 (-0.9924768E-01) number of electron 674.0000009 magnetization 22.7372874 augmentation part 199.9369435 magnetization 16.6584333 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.096426 electrons x Angstroem Tr[quadrupol] -14378.037760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction -3.991375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54686E+00 rms(broyden)= 0.54684E+00 rms(prec ) = 0.59035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9216 6.5301 2.1159 1.5761 1.5761 0.9125 0.9125 0.6169 0.6169 0.5719 0.5719 0.4440 0.2765 0.2765 0.3160 0.1137 0.2463 0.2171 0.2006 0.2065 0.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66067112 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403912.82890755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50268441 PAW double counting = 61368.70985294 -59744.13090425 entropy T*S EENTRO = -0.02862986 eigenvalues EBANDS = -2308.25223093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.31296168 eV energy without entropy = -410.28433182 energy(sigma->0) = -410.30341840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) :-0.9937481E+00 (-0.9518698E-02) number of electron 674.0000009 magnetization 24.2659768 augmentation part 199.9269619 magnetization 19.0641343 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104198 electrons x Angstroem Tr[quadrupol] -14378.071882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -4.002202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54620E+00 rms(broyden)= 0.54619E+00 rms(prec ) = 0.58464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 6.4812 2.1204 1.5259 1.5259 0.6193 0.8831 0.8831 0.7241 0.6113 0.6113 0.5964 0.5078 0.1137 0.2762 0.2762 0.3191 0.2542 0.2376 0.2128 0.2011 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64979843 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403907.91271206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49183574 PAW double counting = 61358.20421019 -59733.80727193 entropy T*S EENTRO = -0.02808670 eigenvalues EBANDS = -2312.95898591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30670978 eV energy without entropy = -411.27862308 energy(sigma->0) = -411.29734755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10484 total energy-change (2. order) : 0.2991107E+00 (-0.5950396E-02) number of electron 674.0000009 magnetization 27.3766108 augmentation part 199.9415538 magnetization 21.1288303 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.081534 electrons x Angstroem Tr[quadrupol] -14378.114129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000194 eV added-field ion interaction -3.131678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49136E+00 rms(broyden)= 0.49136E+00 rms(prec ) = 0.51664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 6.3795 2.0627 2.0934 1.4800 1.4800 0.8666 0.8666 0.7753 0.6169 0.6169 0.6349 0.6349 0.1137 0.3584 0.2761 0.2761 0.3127 0.2536 0.2399 0.2126 0.2012 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52044582 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403913.88203255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86415012 PAW double counting = 61360.90277253 -59736.17647504 entropy T*S EENTRO = -0.02874133 eigenvalues EBANDS = -2308.26222106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00759906 eV energy without entropy = -410.97885773 energy(sigma->0) = -410.99801862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) : 0.4691969E+00 (-0.1275670E-01) number of electron 674.0000009 magnetization 29.4236481 augmentation part 199.9355406 magnetization 21.4484027 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.063113 electrons x Angstroem Tr[quadrupol] -14378.161925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -2.612461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47927E+00 rms(broyden)= 0.47926E+00 rms(prec ) = 0.50225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9737 6.3147 3.2293 2.0972 1.4661 1.4661 0.8783 0.8783 0.6275 0.6275 0.6933 0.6861 0.6861 0.4017 0.1137 0.2761 0.2761 0.3244 0.2724 0.2516 0.2012 0.2123 0.2335 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.03974128 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403922.31662528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56538259 PAW double counting = 61392.75510996 -59767.97030257 entropy T*S EENTRO = -0.01373374 eigenvalues EBANDS = -2300.65247686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53840217 eV energy without entropy = -410.52466843 energy(sigma->0) = -410.53382426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10439 total energy-change (2. order) : 0.9744951E-01 (-0.4126677E-02) number of electron 674.0000009 magnetization 30.8820934 augmentation part 199.9317980 magnetization 22.1046992 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.058078 electrons x Angstroem Tr[quadrupol] -14378.178086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction -2.404018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49595E+00 rms(broyden)= 0.49595E+00 rms(prec ) = 0.51626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 6.2341 3.8139 2.1030 1.4613 1.4613 0.8846 0.8846 0.6348 0.6348 0.6903 0.6903 0.6654 0.4169 0.1137 0.2761 0.2761 0.3311 0.2852 0.2522 0.2344 0.2124 0.2012 0.1809 0.1062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.24820119 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403925.82979900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.82856030 PAW double counting = 61414.00511117 -59789.28454667 entropy T*S EENTRO = -0.00757966 eigenvalues EBANDS = -2297.45540243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44095265 eV energy without entropy = -410.43337299 energy(sigma->0) = -410.43842610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10096 total energy-change (2. order) : 0.1623106E+00 (-0.1616557E-02) number of electron 674.0000009 magnetization 23.2371594 augmentation part 199.9268939 magnetization 14.0294309 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.055617 electrons x Angstroem Tr[quadrupol] -14378.206887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -2.302155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52604E+00 rms(broyden)= 0.52604E+00 rms(prec ) = 0.54275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 7.3861 2.0774 1.7455 1.7455 1.4721 1.4721 0.9288 0.9288 0.8140 0.8140 0.6197 0.6197 0.6481 0.5183 0.1137 0.3509 0.2761 0.2761 0.3062 0.2530 0.2384 0.2126 0.2012 0.1812 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35007332 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403928.49167558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.09635693 PAW double counting = 61427.95707507 -59803.27042980 entropy T*S EENTRO = -0.00787128 eigenvalues EBANDS = -2294.96667314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.27864203 eV energy without entropy = -410.27077075 energy(sigma->0) = -410.27601827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14802 total energy-change (2. order) :-0.1251909E+01 (-0.4234066E-01) number of electron 674.0000009 magnetization 10.9103022 augmentation part 199.9279250 magnetization 4.8465440 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.049195 electrons x Angstroem Tr[quadrupol] -14377.905499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction -1.742791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54710E+00 rms(broyden)= 0.54709E+00 rms(prec ) = 0.56785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 11.5307 2.2703 2.2703 2.1067 1.4610 1.4610 1.0286 1.0286 0.8953 0.8953 0.6162 0.6162 0.5933 0.5933 0.1137 0.3721 0.2761 0.2761 0.3141 0.2874 0.2521 0.2389 0.2125 0.2012 0.1809 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90945671 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403903.01063238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.57248586 PAW double counting = 61357.83313009 -59733.33633939 entropy T*S EENTRO = -0.02952598 eigenvalues EBANDS = -2320.52362887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53055151 eV energy without entropy = -411.50102553 energy(sigma->0) = -411.52070952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16141 total energy-change (2. order) :-0.3963670E+00 (-0.9161128E-01) number of electron 674.0000009 magnetization 5.1056463 augmentation part 199.9841263 magnetization 3.5712735 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.018300 electrons x Angstroem Tr[quadrupol] -14377.263071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.648303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46890E+00 rms(broyden)= 0.46887E+00 rms(prec ) = 0.47595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 15.3416 2.3115 2.3115 2.1186 1.4555 1.4555 1.0696 1.0696 0.8306 0.8306 0.6220 0.6220 0.5858 0.5858 0.4453 0.1137 0.2761 0.2761 0.3209 0.3209 0.2829 0.2538 0.2375 0.2125 0.2012 0.1809 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00400587 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403850.93276845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83356143 PAW double counting = 61247.71491268 -59623.87740442 entropy T*S EENTRO = 0.01462688 eigenvalues EBANDS = -2372.73835490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92691847 eV energy without entropy = -411.94154535 energy(sigma->0) = -411.93179409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13889 total energy-change (2. order) :-0.1528099E+01 (-0.1673890E-01) number of electron 674.0000009 magnetization 5.0745815 augmentation part 200.0271476 magnetization 4.3049426 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.012860 electrons x Angstroem Tr[quadrupol] -14376.854717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.378855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30515E+00 rms(broyden)= 0.30515E+00 rms(prec ) = 0.31281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 15.4363 2.2718 2.2718 2.0969 1.4891 1.4891 1.0882 1.0882 0.7632 0.7632 0.6367 0.6367 0.5685 0.5685 0.4135 0.3706 0.3706 0.1137 0.2762 0.2762 0.3072 0.2625 0.2421 0.2421 0.2126 0.2012 0.1809 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.27345861 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403827.99844396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.15436592 PAW double counting = 61212.78223211 -59589.20297879 entropy T*S EENTRO = 0.00579619 eigenvalues EBANDS = -2395.52395032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.45501779 eV energy without entropy = -413.46081398 energy(sigma->0) = -413.45694985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10497 total energy-change (2. order) :-0.1585644E+00 (-0.1180696E-02) number of electron 674.0000009 magnetization 5.8995589 augmentation part 200.0318302 magnetization 5.1834962 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.018683 electrons x Angstroem Tr[quadrupol] -14376.696903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.494631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26523E+00 rms(broyden)= 0.26523E+00 rms(prec ) = 0.27283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 15.6983 2.3296 2.3296 2.0154 1.5254 1.5254 1.1539 1.1539 0.7430 0.7430 0.7049 0.7049 0.6052 0.6052 0.6174 0.5883 0.1137 0.3692 0.2761 0.2761 0.3129 0.2903 0.2522 0.2394 0.2012 0.2125 0.2223 0.1809 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15767689 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403823.15686622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94859935 PAW double counting = 61233.51140121 -59610.15811982 entropy T*S EENTRO = 0.00470364 eigenvalues EBANDS = -2399.97547968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61358217 eV energy without entropy = -413.61828582 energy(sigma->0) = -413.61515006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) :-0.1808992E+00 (-0.1782413E-02) number of electron 674.0000009 magnetization 4.9861990 augmentation part 200.0460493 magnetization 4.1784312 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.020390 electrons x Angstroem Tr[quadrupol] -14376.520126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.539819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26032E+00 rms(broyden)= 0.26032E+00 rms(prec ) = 0.27136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 18.3085 2.3594 2.3594 1.8267 1.8267 1.6491 1.2539 1.2539 0.9040 0.9040 0.7186 0.7186 0.6141 0.6141 0.6081 0.6081 0.3930 0.1137 0.2761 0.2761 0.3320 0.3092 0.2681 0.2524 0.2382 0.2125 0.2012 0.1871 0.1809 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11248694 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403816.34620357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67699557 PAW double counting = 61278.90317077 -59656.05125977 entropy T*S EENTRO = 0.00748657 eigenvalues EBANDS = -2406.15166031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79448135 eV energy without entropy = -413.80196792 energy(sigma->0) = -413.79697687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11745 total energy-change (2. order) :-0.4339009E+00 (-0.3440787E-02) number of electron 674.0000009 magnetization 2.1081939 augmentation part 200.1080491 magnetization 1.4812173 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.002505 electrons x Angstroem Tr[quadrupol] -14375.915758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.051363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17465E+00 rms(broyden)= 0.17464E+00 rms(prec ) = 0.18308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 20.8189 2.1713 2.1713 2.0555 2.0555 1.5004 1.3441 1.3441 0.9499 0.9499 0.7436 0.7436 0.6206 0.6206 0.6297 0.6297 0.5488 0.1137 0.2761 0.2761 0.3561 0.3284 0.3054 0.2599 0.2499 0.2384 0.2125 0.2012 0.1872 0.1809 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.60095479 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403791.16182981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.94186377 PAW double counting = 61342.76486233 -59721.02401832 entropy T*S EENTRO = 0.00451631 eigenvalues EBANDS = -2430.40923374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.22838222 eV energy without entropy = -414.23289853 energy(sigma->0) = -414.22988765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11753 total energy-change (2. order) :-0.5669305E+00 (-0.3735731E-02) number of electron 674.0000009 magnetization 1.1481718 augmentation part 200.1571569 magnetization 1.0491528 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.016820 electrons x Angstroem Tr[quadrupol] -14375.353449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.194393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10776E+00 rms(broyden)= 0.10775E+00 rms(prec ) = 0.11648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 21.4452 2.0557 2.0557 2.2020 2.2020 1.4353 1.4353 1.4683 1.0244 1.0244 0.8082 0.8082 0.6160 0.6160 0.6465 0.6213 0.6213 0.1137 0.3675 0.3675 0.2761 0.2761 0.3051 0.3051 0.2525 0.2525 0.2378 0.2125 0.2012 0.1872 0.1809 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.84670344 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403767.00213676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20416262 PAW double counting = 61334.01545946 -59712.62771914 entropy T*S EENTRO = -0.00192937 eigenvalues EBANDS = -2454.28435541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.79531272 eV energy without entropy = -414.79338335 energy(sigma->0) = -414.79466959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.6065493E+00 (-0.2373896E-02) number of electron 674.0000009 magnetization 1.4539280 augmentation part 200.1807175 magnetization 1.5261402 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.054418 electrons x Angstroem Tr[quadrupol] -14374.775490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction 2.414902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95907E-01 rms(broyden)= 0.95905E-01 rms(prec ) = 0.10820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 21.6311 2.3037 2.3037 1.9634 1.9634 1.4845 1.4845 1.4312 1.0622 1.0622 0.8388 0.8388 0.7015 0.6161 0.6161 0.6289 0.6289 0.4623 0.4115 0.1137 0.2761 0.2761 0.3433 0.3130 0.2864 0.2552 0.2472 0.2381 0.2125 0.2012 0.1872 0.1809 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06713377 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403745.96714764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52122471 PAW double counting = 61335.70447893 -59714.47990152 entropy T*S EENTRO = -0.00167988 eigenvalues EBANDS = -2477.30047282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40186202 eV energy without entropy = -415.40018214 energy(sigma->0) = -415.40130206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10882 total energy-change (2. order) :-0.2428938E+00 (-0.1306726E-02) number of electron 674.0000009 magnetization 1.5043006 augmentation part 200.1853622 magnetization 1.5074051 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.071388 electrons x Angstroem Tr[quadrupol] -14374.463403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 4.232955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90526E-01 rms(broyden)= 0.90525E-01 rms(prec ) = 0.10405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3776 22.0872 2.4003 2.4003 1.8937 1.8937 1.4361 1.4361 1.3298 1.1460 1.1460 0.8838 0.8838 0.7175 0.7175 0.7058 0.6171 0.6171 0.5458 0.4348 0.1137 0.3504 0.2761 0.2761 0.3141 0.2967 0.2583 0.2501 0.2383 0.2012 0.2125 0.2213 0.1872 0.1809 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.88512427 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403735.08190821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26793452 PAW double counting = 61343.61111147 -59722.40883003 entropy T*S EENTRO = -0.00222044 eigenvalues EBANDS = -2489.97046988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64475586 eV energy without entropy = -415.64253542 energy(sigma->0) = -415.64401572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11129 total energy-change (2. order) :-0.5011930E-01 (-0.1123184E-02) number of electron 674.0000009 magnetization 0.9558556 augmentation part 200.1876909 magnetization 0.9324462 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.077896 electrons x Angstroem Tr[quadrupol] -14374.084387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 5.083642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81171E-01 rms(broyden)= 0.81169E-01 rms(prec ) = 0.88686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 22.6512 2.4416 2.4416 1.9041 1.9041 1.7918 1.3416 1.3416 1.3124 0.9222 0.9222 0.9524 0.7699 0.7699 0.6162 0.6162 0.6107 0.6107 0.5157 0.1137 0.2761 0.2761 0.3468 0.3468 0.3090 0.2874 0.2537 0.2488 0.2380 0.2125 0.2012 0.1872 0.1809 0.1687 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.73578310 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403723.49412475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21074055 PAW double counting = 61344.90789543 -59723.66126114 entropy T*S EENTRO = -0.00202965 eigenvalues EBANDS = -2502.44638114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69487516 eV energy without entropy = -415.69284551 energy(sigma->0) = -415.69419861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11521 total energy-change (2. order) :-0.5309568E-01 (-0.1346811E-02) number of electron 674.0000009 magnetization 0.5091468 augmentation part 200.1925484 magnetization 0.5605946 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.080222 electrons x Angstroem Tr[quadrupol] -14373.550549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction 5.235470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58091E-01 rms(broyden)= 0.58090E-01 rms(prec ) = 0.59731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 22.9410 2.6055 2.6055 2.2743 1.9488 1.9488 1.3515 1.3515 1.2256 0.9678 0.9678 0.8265 0.8265 0.8103 0.6143 0.6143 0.7136 0.6239 0.6239 0.4259 0.1137 0.3591 0.2761 0.2761 0.3178 0.3080 0.2780 0.2541 0.2475 0.2380 0.2125 0.2012 0.1872 0.1809 0.1691 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.88759977 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403707.43036384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14402247 PAW double counting = 61334.45822864 -59713.06407859 entropy T*S EENTRO = -0.00121482 eigenvalues EBANDS = -2518.79666691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74797084 eV energy without entropy = -415.74675602 energy(sigma->0) = -415.74756590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11609 total energy-change (2. order) :-0.1119538E+00 (-0.1196203E-02) number of electron 674.0000009 magnetization 0.7157431 augmentation part 200.1940412 magnetization 0.8186093 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.080257 electrons x Angstroem Tr[quadrupol] -14373.041502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction 4.998262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59665E-01 rms(broyden)= 0.59664E-01 rms(prec ) = 0.62339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 22.9124 3.3180 2.4915 2.4915 1.9548 1.9548 1.4077 1.4077 1.3275 1.0134 1.0134 0.9022 0.9022 0.7414 0.7414 0.6162 0.6162 0.6337 0.6337 0.5018 0.1137 0.3655 0.3655 0.2761 0.2761 0.3094 0.3094 0.2759 0.2536 0.2469 0.2380 0.2125 0.2012 0.1872 0.1809 0.1691 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.65039185 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403692.42315714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01351391 PAW double counting = 61326.39967242 -59704.86208209 entropy T*S EENTRO = -0.00066743 eigenvalues EBANDS = -2533.69209865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85992468 eV energy without entropy = -415.85925725 energy(sigma->0) = -415.85970220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12150 total energy-change (2. order) :-0.8093824E-01 (-0.1760541E-02) number of electron 674.0000009 magnetization 0.8013653 augmentation part 200.1877286 magnetization 0.8054317 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.074619 electrons x Angstroem Tr[quadrupol] -14372.430644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction 4.201879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50340E-01 rms(broyden)= 0.50339E-01 rms(prec ) = 0.55562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 22.9126 4.8659 2.1633 2.1633 1.9248 1.9248 1.8910 1.4045 1.4045 1.0766 1.0766 0.9198 0.9198 0.7843 0.7843 0.6163 0.6163 0.6636 0.5985 0.5985 0.4257 0.1137 0.3667 0.2761 0.2761 0.3282 0.3103 0.2942 0.2710 0.2531 0.2472 0.2379 0.2125 0.2012 0.1872 0.1809 0.1691 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85403437 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403675.92533503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92666438 PAW double counting = 61326.26986746 -59704.57281816 entropy T*S EENTRO = -0.00029947 eigenvalues EBANDS = -2549.54747893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94086292 eV energy without entropy = -415.94056346 energy(sigma->0) = -415.94076310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.1115789E+00 (-0.8407214E-03) number of electron 674.0000009 magnetization 0.5110582 augmentation part 200.1849361 magnetization 0.4478191 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.065783 electrons x Angstroem Tr[quadrupol] -14372.004861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000127 eV added-field ion interaction 3.311774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43555E-01 rms(broyden)= 0.43554E-01 rms(prec ) = 0.50061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 23.0954 5.4992 2.3455 2.3455 1.9059 1.9059 1.9543 1.3616 1.3616 1.0754 1.0754 0.9302 0.9302 0.8166 0.8166 0.7364 0.6155 0.6155 0.6026 0.6026 0.4305 0.1137 0.3925 0.2761 0.2761 0.3500 0.3243 0.3058 0.2878 0.2641 0.2537 0.2464 0.2380 0.2125 0.2012 0.1872 0.1809 0.1691 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.96396564 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403664.02339549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78610408 PAW double counting = 61331.18090227 -59709.46235660 entropy T*S EENTRO = -0.00061883 eigenvalues EBANDS = -2560.55154531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05244180 eV energy without entropy = -416.05182297 energy(sigma->0) = -416.05223553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.8989956E-01 (-0.2679162E-03) number of electron 674.0000009 magnetization 0.2896962 augmentation part 200.1862655 magnetization 0.2560503 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.058864 electrons x Angstroem Tr[quadrupol] -14371.856400 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 2.787847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31565E-01 rms(broyden)= 0.31564E-01 rms(prec ) = 0.37387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4286 23.1996 6.0980 2.5144 2.5144 1.9037 1.9037 1.8187 1.3499 1.3499 1.1708 0.9361 0.9361 0.9803 0.9803 0.8156 0.8156 0.6161 0.6161 0.6152 0.6152 0.4959 0.4959 0.1137 0.3618 0.3618 0.2761 0.2761 0.3137 0.3052 0.2781 0.2591 0.2527 0.2464 0.2379 0.2125 0.2012 0.1872 0.1809 0.1691 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44006444 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403659.44864250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66863055 PAW double counting = 61330.59684691 -59708.88414219 entropy T*S EENTRO = -0.00093682 eigenvalues EBANDS = -2564.56866420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14234137 eV energy without entropy = -416.14140455 energy(sigma->0) = -416.14202909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10966 total energy-change (2. order) :-0.5581876E-01 (-0.2269927E-03) number of electron 674.0000009 magnetization 0.3257902 augmentation part 200.1851174 magnetization 0.3114990 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.048568 electrons x Angstroem Tr[quadrupol] -14371.801027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 2.155278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22170E-01 rms(broyden)= 0.22169E-01 rms(prec ) = 0.24991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 22.9946 8.3133 2.5658 2.5658 1.9101 1.9101 1.8340 1.8340 1.3591 1.3591 1.0854 0.9440 0.9440 0.8375 0.8375 0.7699 0.7699 0.6160 0.6160 0.6187 0.6187 0.5507 0.4130 0.1137 0.3648 0.2761 0.2761 0.3301 0.3044 0.3044 0.2751 0.2012 0.2125 0.2534 0.2379 0.2481 0.2443 0.1872 0.1809 0.1691 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80752684 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403658.11897041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60271723 PAW double counting = 61329.39004821 -59707.65666625 entropy T*S EENTRO = -0.00113118 eigenvalues EBANDS = -2565.27618701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19816013 eV energy without entropy = -416.19702895 energy(sigma->0) = -416.19778307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11752 total energy-change (2. order) :-0.8930262E-01 (-0.3889018E-03) number of electron 674.0000009 magnetization 0.2217990 augmentation part 200.1795697 magnetization 0.1738789 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.028880 electrons x Angstroem Tr[quadrupol] -14371.727702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.195442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16517E-01 rms(broyden)= 0.16516E-01 rms(prec ) = 0.17833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 22.9572 9.8004 2.5664 2.5664 2.1443 1.9080 1.9080 1.4992 1.4992 1.3595 1.3595 0.9515 0.9515 0.8691 0.8691 0.7708 0.7708 0.6159 0.6159 0.6101 0.6101 0.6051 0.4415 0.1137 0.3967 0.3581 0.2761 0.2761 0.3275 0.3041 0.2995 0.2734 0.2012 0.2125 0.2537 0.2379 0.2474 0.2434 0.1872 0.1809 0.1691 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84773626 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403657.39892542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52189622 PAW double counting = 61335.46878429 -59713.73581211 entropy T*S EENTRO = -0.00115925 eigenvalues EBANDS = -2565.04448519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28746275 eV energy without entropy = -416.28630350 energy(sigma->0) = -416.28707633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10852 total energy-change (2. order) :-0.6361091E-01 (-0.1028029E-03) number of electron 674.0000009 magnetization 0.0291315 augmentation part 200.1796993 magnetization -0.0049352 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.020511 electrons x Angstroem Tr[quadrupol] -14371.694007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.849016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98079E-02 rms(broyden)= 0.98075E-02 rms(prec ) = 0.11004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 23.2036 10.4125 2.5806 2.5806 1.9063 1.9063 2.1166 1.7500 1.3593 1.3593 1.3760 0.9461 0.9461 0.9114 0.9114 0.7975 0.7975 0.6160 0.6160 0.6259 0.6259 0.6050 0.6050 0.4566 0.1137 0.3630 0.3630 0.2761 0.2761 0.3241 0.3065 0.2974 0.2735 0.2012 0.2125 0.2535 0.2379 0.2475 0.2431 0.1872 0.1809 0.1691 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50132238 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403656.87345159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46495986 PAW double counting = 61336.80849628 -59715.08955422 entropy T*S EENTRO = -0.00110262 eigenvalues EBANDS = -2565.21624620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35107366 eV energy without entropy = -416.34997105 energy(sigma->0) = -416.35070612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10512 total energy-change (2. order) :-0.3238639E-01 (-0.3834662E-04) number of electron 674.0000009 magnetization -0.0998627 augmentation part 200.1819738 magnetization -0.0963928 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.014485 electrons x Angstroem Tr[quadrupol] -14371.700836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.556373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79530E-02 rms(broyden)= 0.79528E-02 rms(prec ) = 0.85292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 23.3813 10.7378 2.5472 2.5472 2.1610 2.1610 1.9056 1.9056 1.3562 1.3562 1.0451 1.0451 0.9448 0.9448 0.9230 0.9230 0.8407 0.8407 0.6160 0.6160 0.6637 0.6147 0.6147 0.4552 0.1137 0.3774 0.3694 0.2761 0.2761 0.3340 0.3137 0.3084 0.2930 0.2731 0.2012 0.2125 0.2535 0.2379 0.2475 0.2430 0.1872 0.1809 0.1691 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20868549 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403657.01728296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43309900 PAW double counting = 61334.69541157 -59712.98646762 entropy T*S EENTRO = -0.00111214 eigenvalues EBANDS = -2564.77029583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38346005 eV energy without entropy = -416.38234791 energy(sigma->0) = -416.38308934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10779 total energy-change (2. order) :-0.2406015E-01 (-0.2610225E-04) number of electron 674.0000009 magnetization -0.0538186 augmentation part 200.1834836 magnetization -0.0246622 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.007368 electrons x Angstroem Tr[quadrupol] -14371.726017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.283007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93137E-02 rms(broyden)= 0.93136E-02 rms(prec ) = 0.96266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5312 23.3745 11.0604 2.6830 2.1716 1.7946 1.7946 1.6017 1.6017 1.2389 1.2389 1.0795 1.0795 0.9865 0.7805 0.7805 0.6120 0.6120 0.4676 0.4676 0.4644 0.4644 0.3997 0.3518 0.1678 0.1691 0.1810 0.1871 0.2123 0.2123 0.2071 0.3225 0.3225 0.3123 0.2899 0.2899 0.2746 0.2537 0.2537 0.2459 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.93532395 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403657.93483299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41314038 PAW double counting = 61332.79669823 -59711.09942809 entropy T*S EENTRO = -0.00108735 eigenvalues EBANDS = -2563.57183677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40752020 eV energy without entropy = -416.40643284 energy(sigma->0) = -416.40715775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9716 total energy-change (2. order) :-0.9712351E-02 (-0.1103504E-04) number of electron 674.0000009 magnetization -0.0098792 augmentation part 200.1834368 magnetization 0.0108696 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.003222 electrons x Angstroem Tr[quadrupol] -14371.735563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.123761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59716E-02 rms(broyden)= 0.59714E-02 rms(prec ) = 0.68310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 23.2926 11.4967 2.5344 2.5344 1.7830 1.7830 1.7644 1.7644 1.2396 1.2396 1.2071 1.0394 1.0394 0.7689 0.7689 0.6080 0.5797 0.5797 0.4628 0.4628 0.5272 0.4070 0.3755 0.3365 0.3365 0.1678 0.1691 0.1810 0.1871 0.2116 0.2116 0.2071 0.3073 0.3073 0.2906 0.2773 0.2706 0.2533 0.2533 0.2456 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77607948 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403658.57367522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40605328 PAW double counting = 61334.47538623 -59712.80812797 entropy T*S EENTRO = -0.00115718 eigenvalues EBANDS = -2562.74629362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41723255 eV energy without entropy = -416.41607537 energy(sigma->0) = -416.41684682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9421 total energy-change (2. order) :-0.8738682E-02 (-0.1121708E-04) number of electron 674.0000009 magnetization 0.0158569 augmentation part 200.1818810 magnetization 0.0247469 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.002450 electrons x Angstroem Tr[quadrupol] -14371.761074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.086806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38912E-02 rms(broyden)= 0.38910E-02 rms(prec ) = 0.49092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 23.2531 11.7698 2.6222 2.5461 1.7765 1.7765 1.8967 1.8967 1.2291 1.2291 1.1512 1.1512 1.0785 0.7881 0.7881 0.6674 0.5875 0.5875 0.5511 0.5511 0.4551 0.4551 0.4015 0.3517 0.1678 0.1691 0.1810 0.1871 0.2109 0.2109 0.2071 0.3376 0.3215 0.3102 0.3102 0.2877 0.2747 0.2649 0.2420 0.2449 0.2537 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.56551241 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403659.78199970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40525133 PAW double counting = 61334.21476654 -59712.54943899 entropy T*S EENTRO = -0.00119531 eigenvalues EBANDS = -2561.33336994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42597123 eV energy without entropy = -416.42477592 energy(sigma->0) = -416.42557279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8542 total energy-change (2. order) :-0.3308187E-02 (-0.4956759E-05) number of electron 674.0000009 magnetization 0.0160993 augmentation part 200.1809478 magnetization 0.0174843 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.005841 electrons x Angstroem Tr[quadrupol] -14371.782264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.189481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24124E-02 rms(broyden)= 0.24121E-02 rms(prec ) = 0.26191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 23.2555 11.9004 3.0030 2.5362 1.7859 1.7859 1.7356 1.7356 1.2531 1.2531 1.2569 1.2569 1.2693 0.7790 0.7790 0.7885 0.6205 0.6205 0.4846 0.4846 0.5551 0.5551 0.4125 0.3731 0.1678 0.1691 0.1995 0.1995 0.1811 0.1872 0.3496 0.2087 0.3228 0.3228 0.3099 0.2912 0.2912 0.2738 0.2549 0.2404 0.2483 0.2437 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46283613 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403660.69063840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40786659 PAW double counting = 61333.51414025 -59711.84481847 entropy T*S EENTRO = -0.00119146 eigenvalues EBANDS = -2560.33197651 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42927942 eV energy without entropy = -416.42808796 energy(sigma->0) = -416.42888226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7415 total energy-change (2. order) :-0.1476989E-02 (-0.2134893E-05) number of electron 674.0000009 magnetization 0.0032764 augmentation part 200.1806124 magnetization 0.0035140 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.008784 electrons x Angstroem Tr[quadrupol] -14371.800426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.258770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16608E-02 rms(broyden)= 0.16604E-02 rms(prec ) = 0.18082E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 23.2728 11.9469 3.4992 2.6050 2.0352 1.7801 1.7801 1.5307 1.5307 1.2789 1.2789 1.1522 1.1522 0.7956 0.7956 0.7705 0.7170 0.7170 0.5737 0.5737 0.4829 0.4829 0.4792 0.3975 0.3635 0.1678 0.1691 0.2006 0.2006 0.1811 0.1871 0.3434 0.2087 0.3267 0.3102 0.3102 0.2918 0.2817 0.2737 0.2548 0.2485 0.2485 0.2416 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39354593 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403661.43766111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41030653 PAW double counting = 61332.63768495 -59710.96412281 entropy T*S EENTRO = -0.00119567 eigenvalues EBANDS = -2559.52381668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43075640 eV energy without entropy = -416.42956074 energy(sigma->0) = -416.43035785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) :-0.7714937E-03 (-0.9072998E-06) number of electron 674.0000009 magnetization -0.0004059 augmentation part 200.1806592 magnetization 0.0020513 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.010872 electrons x Angstroem Tr[quadrupol] -14371.811757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.287828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16223E-02 rms(broyden)= 0.16220E-02 rms(prec ) = 0.20173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 19.4639 11.8735 3.2036 2.6161 2.0115 1.7102 1.7102 1.3784 1.3784 0.8816 0.8816 0.9594 0.9594 0.8169 0.6470 0.6470 0.5203 0.5203 0.5517 0.5517 0.1053 0.4215 0.4215 0.3794 0.3488 0.1678 0.1690 0.1808 0.1870 0.2105 0.3296 0.3163 0.2974 0.2328 0.2788 0.2759 0.2629 0.2501 0.2440 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36448699 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403661.88864446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41124507 PAW double counting = 61332.04102474 -59710.36576517 entropy T*S EENTRO = -0.00119767 eigenvalues EBANDS = -2559.04717984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43152790 eV energy without entropy = -416.43033023 energy(sigma->0) = -416.43112867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6596 total energy-change (2. order) :-0.6499069E-03 (-0.6323103E-06) number of electron 674.0000009 magnetization -0.0022497 augmentation part 200.1807345 magnetization 0.0003011 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.012117 electrons x Angstroem Tr[quadrupol] -14371.819657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.248486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99206E-03 rms(broyden)= 0.99150E-03 rms(prec ) = 0.11691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 19.9661 11.9415 3.4560 2.6629 2.0205 1.6372 1.6372 1.5705 1.5705 1.0746 0.9051 0.9051 0.8796 0.8796 0.6810 0.6810 0.5186 0.5186 0.5461 0.5461 0.5213 0.1023 0.3898 0.3898 0.3933 0.3442 0.1678 0.1690 0.1808 0.1871 0.2104 0.3201 0.3157 0.2955 0.2320 0.2633 0.2772 0.2744 0.2503 0.2440 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40382775 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.15934320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41163314 PAW double counting = 61331.76055835 -59710.08379926 entropy T*S EENTRO = -0.00118372 eigenvalues EBANDS = -2558.81837330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43217780 eV energy without entropy = -416.43099408 energy(sigma->0) = -416.43178323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5736 total energy-change (2. order) :-0.5269669E-03 (-0.4135955E-06) number of electron 674.0000009 magnetization -0.0029071 augmentation part 200.1807506 magnetization -0.0007917 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.014339 electrons x Angstroem Tr[quadrupol] -14371.794065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.807448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13502E-02 rms(broyden)= 0.13498E-02 rms(prec ) = 0.18365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 20.1057 11.9720 3.7399 2.6473 1.9743 1.5582 1.5582 1.6175 1.6175 1.4975 0.9088 0.9088 0.8695 0.8695 0.7490 0.6379 0.6379 0.5278 0.5278 0.5703 0.5703 0.0879 0.4085 0.4085 0.3732 0.1678 0.1690 0.1807 0.1871 0.3497 0.2106 0.3336 0.3198 0.3198 0.2307 0.2931 0.2629 0.2771 0.2745 0.2503 0.2438 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84486388 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.35981860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41184553 PAW double counting = 61331.68131657 -59710.00513429 entropy T*S EENTRO = -0.00118330 eigenvalues EBANDS = -2558.05909700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43270477 eV energy without entropy = -416.43152148 energy(sigma->0) = -416.43231034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5041 total energy-change (2. order) :-0.3151174E-03 (-0.2673410E-06) number of electron 674.0000009 magnetization -0.0029651 augmentation part 200.1806859 magnetization -0.0011747 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.016290 electrons x Angstroem Tr[quadrupol] -14371.780833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.208927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13890E-02 rms(broyden)= 0.13886E-02 rms(prec ) = 0.19761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 20.3077 11.9863 4.0341 2.6476 2.0206 2.0206 1.6009 1.6009 1.4334 1.4334 0.9144 0.9144 0.9053 0.9053 0.8066 0.6343 0.6343 0.6515 0.5138 0.5138 0.5405 0.5405 0.0843 0.3977 0.3827 0.3827 0.1690 0.1678 0.1807 0.1871 0.2109 0.3389 0.3332 0.2300 0.3160 0.3160 0.2925 0.2772 0.2736 0.2626 0.2508 0.2441 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44338365 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.53560298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41224042 PAW double counting = 61331.74605567 -59710.07045172 entropy T*S EENTRO = -0.00118581 eigenvalues EBANDS = -2557.48196156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43301989 eV energy without entropy = -416.43183408 energy(sigma->0) = -416.43262462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4716 total energy-change (2. order) :-0.1880688E-03 (-0.1698008E-06) number of electron 674.0000009 magnetization -0.0013823 augmentation part 200.1806624 magnetization 0.0002364 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.016681 electrons x Angstroem Tr[quadrupol] -14371.777825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.337480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57046E-03 rms(broyden)= 0.56945E-03 rms(prec ) = 0.60106E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 20.3226 11.9863 4.2023 2.6282 2.0908 2.0908 1.6214 1.6214 1.4339 1.4339 0.9114 0.9114 0.9417 0.9417 0.8142 0.7153 0.6054 0.6054 0.0486 0.5563 0.5563 0.5087 0.5087 0.4220 0.4220 0.4011 0.3926 0.1678 0.1690 0.1807 0.1871 0.2111 0.3464 0.3368 0.2292 0.3142 0.3092 0.2933 0.2619 0.2758 0.2744 0.2501 0.2441 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31483000 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.64138364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41248147 PAW double counting = 61331.81101893 -59710.13578380 entropy T*S EENTRO = -0.00118520 eigenvalues EBANDS = -2557.24768815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43320796 eV energy without entropy = -416.43202275 energy(sigma->0) = -416.43281289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4463 total energy-change (2. order) :-0.9507132E-04 (-0.1259523E-06) number of electron 674.0000009 magnetization -0.0054483 augmentation part 200.1806590 magnetization -0.0041016 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.016677 electrons x Angstroem Tr[quadrupol] -14371.777687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.337152 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58068E-03 rms(broyden)= 0.57974E-03 rms(prec ) = 0.77369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 12.9335 11.6251 4.2144 2.5565 2.1193 1.7931 1.5769 1.5769 1.3035 1.1020 0.8612 0.8612 0.8227 0.7092 0.7092 0.6333 0.6333 0.0322 0.6260 0.6260 0.5026 0.5026 0.4043 0.1806 0.1678 0.1689 0.1871 0.3621 0.3415 0.3321 0.3239 0.3155 0.2327 0.2972 0.2895 0.2746 0.2701 0.2477 0.2428 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.31515822 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.70138340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41266203 PAW double counting = 61331.85551438 -59710.18033484 entropy T*S EENTRO = -0.00118218 eigenvalues EBANDS = -2557.18823968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43330303 eV energy without entropy = -416.43212085 energy(sigma->0) = -416.43290897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3281 total energy-change (2. order) :-0.8946341E-04 (-0.4541664E-07) number of electron 674.0000009 magnetization -0.0067993 augmentation part 200.1806854 magnetization -0.0043886 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.016814 electrons x Angstroem Tr[quadrupol] -14371.775954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.348143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49345E-03 rms(broyden)= 0.49237E-03 rms(prec ) = 0.51693E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 12.9996 11.6728 4.4257 2.5249 2.1154 2.1154 1.6013 1.6013 1.3007 1.2094 0.8652 0.8652 0.9060 0.7512 0.7512 0.0259 0.6141 0.6141 0.6378 0.5907 0.5907 0.4523 0.4523 0.3933 0.1678 0.1689 0.1805 0.1872 0.3662 0.3409 0.3409 0.3159 0.3091 0.2326 0.2916 0.2424 0.2473 0.2447 0.2634 0.2707 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30416719 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.72891764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41262904 PAW double counting = 61331.84476197 -59710.16966256 entropy T*S EENTRO = -0.00118250 eigenvalues EBANDS = -2557.14969044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43339249 eV energy without entropy = -416.43221000 energy(sigma->0) = -416.43299833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4079 total energy-change (2. order) :-0.1561886E-03 (-0.9085699E-07) number of electron 674.0000009 magnetization -0.0019656 augmentation part 200.1806382 magnetization 0.0005094 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.016532 electrons x Angstroem Tr[quadrupol] -14371.777151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.276193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74683E-03 rms(broyden)= 0.74611E-03 rms(prec ) = 0.98875E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 12.8255 11.9375 4.4429 2.4398 2.4398 2.0728 1.4190 1.4190 1.3487 1.2983 0.9279 0.9279 0.9272 0.6739 0.6739 0.0320 0.7696 0.7044 0.6494 0.6302 0.6302 0.5502 0.4646 0.3951 0.1678 0.1689 0.1805 0.1872 0.3649 0.3578 0.3427 0.3427 0.3140 0.3091 0.2909 0.2319 0.2702 0.2757 0.2543 0.2413 0.2463 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37611708 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.77204540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41260256 PAW double counting = 61331.88984603 -59710.21465700 entropy T*S EENTRO = -0.00118232 eigenvalues EBANDS = -2557.17873207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43354868 eV energy without entropy = -416.43236636 energy(sigma->0) = -416.43315458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6538504E-04 (-0.3848216E-07) number of electron 674.0000009 magnetization -0.0005668 augmentation part 200.1805954 magnetization 0.0006103 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.016426 electrons x Angstroem Tr[quadrupol] -14371.777061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.219025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47172E-03 rms(broyden)= 0.47061E-03 rms(prec ) = 0.65052E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 13.4967 11.7911 4.4298 2.5994 2.5994 2.0584 1.4628 1.4628 1.4262 1.2819 0.9673 0.9673 0.9123 0.9123 0.7396 0.7396 0.6485 0.6485 0.0264 0.6213 0.5622 0.5622 0.4922 0.4922 0.3966 0.1678 0.1689 0.1806 0.1872 0.3643 0.3415 0.3415 0.3404 0.3102 0.3102 0.2912 0.2321 0.2753 0.2706 0.2550 0.2400 0.2460 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43328501 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.79007284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41269378 PAW double counting = 61331.92053311 -59710.24503243 entropy T*S EENTRO = -0.00118385 eigenvalues EBANDS = -2557.21833928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43361407 eV energy without entropy = -416.43243022 energy(sigma->0) = -416.43321945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.9634767E-04 (-0.4662034E-07) number of electron 674.0000009 magnetization -0.0010962 augmentation part 200.1805687 magnetization -0.0003956 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.016148 electrons x Angstroem Tr[quadrupol] -14371.778704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.102064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35487E-03 rms(broyden)= 0.35339E-03 rms(prec ) = 0.46985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 13.9524 11.7059 4.4446 2.9610 2.6180 2.0693 1.4339 1.4339 1.4611 1.2782 1.0009 1.0009 0.9710 0.9710 0.7567 0.7567 0.6579 0.6579 0.0232 0.6267 0.5975 0.5975 0.5496 0.4700 0.3954 0.1678 0.1689 0.1802 0.1872 0.3700 0.3455 0.3455 0.3407 0.2220 0.3137 0.3103 0.2321 0.2929 0.2531 0.2444 0.2458 0.2782 0.2710 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55024649 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.78032947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41258106 PAW double counting = 61331.92135722 -59710.24560671 entropy T*S EENTRO = -0.00118304 eigenvalues EBANDS = -2557.34527841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43371041 eV energy without entropy = -416.43252737 energy(sigma->0) = -416.43331607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3298 total energy-change (2. order) :-0.1084465E-03 (-0.4981170E-07) number of electron 674.0000009 magnetization -0.0020635 augmentation part 200.1805583 magnetization -0.0013599 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.015991 electrons x Angstroem Tr[quadrupol] -14371.780540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.995911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24271E-03 rms(broyden)= 0.24054E-03 rms(prec ) = 0.28353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 11.7657 4.4134 4.0284 3.2553 2.0703 1.9448 1.9448 1.6646 1.3674 1.0818 0.9532 0.9532 0.7219 0.7219 0.7437 0.7437 0.0142 0.6631 0.6013 0.4651 0.4651 0.4802 0.4802 0.3864 0.1688 0.1678 0.1804 0.1865 0.3512 0.3415 0.3091 0.3091 0.2419 0.2443 0.2511 0.2630 0.2630 0.2747 0.2773 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65639946 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.78495028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41247992 PAW double counting = 61331.90250566 -59710.22666847 entropy T*S EENTRO = -0.00118324 eigenvalues EBANDS = -2557.44690435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43381886 eV energy without entropy = -416.43263562 energy(sigma->0) = -416.43342445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3650 total energy-change (2. order) :-0.1072100E-03 (-0.7792162E-07) number of electron 674.0000009 magnetization -0.0005603 augmentation part 200.1805610 magnetization 0.0001630 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.015788 electrons x Angstroem Tr[quadrupol] -14371.782133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.889022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20737E-03 rms(broyden)= 0.20483E-03 rms(prec ) = 0.23549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 11.7822 4.6270 4.1522 3.4153 2.1324 2.0200 2.0200 1.7499 1.3612 1.0721 0.9068 0.9068 0.8672 0.8672 0.6700 0.6700 0.0149 0.6889 0.5788 0.5788 0.5067 0.4346 0.4159 0.4159 0.1688 0.1678 0.1781 0.1864 0.3714 0.3574 0.3449 0.3096 0.3096 0.2423 0.2440 0.2501 0.2521 0.2674 0.2843 0.2739 0.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76328866 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.78052804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41234001 PAW double counting = 61331.88091064 -59710.20513207 entropy T*S EENTRO = -0.00118312 eigenvalues EBANDS = -2557.55812459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43392607 eV energy without entropy = -416.43274295 energy(sigma->0) = -416.43353170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2815 total energy-change (2. order) :-0.4028633E-04 (-0.2331020E-07) number of electron 674.0000009 magnetization -0.0000575 augmentation part 200.1805442 magnetization 0.0002782 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.015739 electrons x Angstroem Tr[quadrupol] -14371.783068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.839317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10598E-03 rms(broyden)= 0.10091E-03 rms(prec ) = 0.10605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 11.8423 4.7655 4.2269 3.7426 2.1137 2.1137 1.9474 1.9474 1.3567 1.0775 1.0775 0.9087 0.9087 0.8899 0.6795 0.6795 0.6701 0.6701 0.0152 0.5945 0.4953 0.4953 0.4341 0.4341 0.4076 0.1688 0.1678 0.1773 0.1864 0.3502 0.3502 0.3382 0.3141 0.3058 0.2426 0.2426 0.2508 0.2508 0.2692 0.2692 0.2774 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.81299400 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.78939912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41238415 PAW double counting = 61331.87851993 -59710.20277687 entropy T*S EENTRO = -0.00118357 eigenvalues EBANDS = -2557.59900732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43396636 eV energy without entropy = -416.43278279 energy(sigma->0) = -416.43357183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2965 total energy-change (2. order) :-0.3692543E-04 (-0.3106689E-07) number of electron 674.0000009 magnetization -0.0000104 augmentation part 200.1805465 magnetization 0.0001568 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.015602 electrons x Angstroem Tr[quadrupol] -14371.783805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.785493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87845E-04 rms(broyden)= 0.81663E-04 rms(prec ) = 0.87645E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 11.8575 4.8600 4.8600 3.7017 2.1049 2.1049 1.8968 1.8968 1.4037 1.4037 1.2685 0.8789 0.8789 0.7012 0.7012 0.7841 0.7841 0.7232 0.0229 0.5883 0.5883 0.5251 0.4647 0.4087 0.4087 0.1688 0.1678 0.1773 0.1867 0.3660 0.3660 0.3363 0.3208 0.3208 0.2208 0.2965 0.2836 0.2774 0.2658 0.2425 0.2486 0.2486 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86681787 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.77546134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41231519 PAW double counting = 61331.87563738 -59710.19989642 entropy T*S EENTRO = -0.00118289 eigenvalues EBANDS = -2557.66673551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43400328 eV energy without entropy = -416.43282039 energy(sigma->0) = -416.43360898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2761 total energy-change (2. order) :-0.2618317E-04 (-0.2231747E-07) number of electron 674.0000009 magnetization -0.0000274 augmentation part 200.1805480 magnetization 0.0000982 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.015469 electrons x Angstroem Tr[quadrupol] -14371.787674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.686460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16426E-03 rms(broyden)= 0.16104E-03 rms(prec ) = 0.22274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 11.8699 5.3595 5.3595 3.6899 2.5582 2.0608 1.8127 1.8127 1.7420 1.3590 1.1533 0.8932 0.8932 0.8595 0.8595 0.6699 0.6699 0.0170 0.7152 0.5973 0.5973 0.5845 0.4622 0.4258 0.4258 0.3890 0.1688 0.1678 0.1779 0.1867 0.1994 0.3528 0.3528 0.3291 0.3204 0.3204 0.2963 0.2819 0.2766 0.2652 0.2410 0.2472 0.2532 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96585145 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.77680725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41230540 PAW double counting = 61331.87349712 -59710.19782630 entropy T*S EENTRO = -0.00118292 eigenvalues EBANDS = -2557.76436941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43402947 eV energy without entropy = -416.43284654 energy(sigma->0) = -416.43363516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2781 total energy-change (2. order) :-0.1923407E-04 (-0.2318341E-07) number of electron 674.0000009 magnetization 0.0009455 augmentation part 200.1805436 magnetization 0.0010376 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.015347 electrons x Angstroem Tr[quadrupol] -14371.805532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.314744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15853E-03 rms(broyden)= 0.15519E-03 rms(prec ) = 0.22177E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 11.7633 7.1213 5.2206 3.5978 2.5247 2.1514 2.0000 1.4281 1.1807 1.1807 1.0366 1.0366 0.8511 0.7224 0.7224 0.6325 0.6325 0.6173 0.0313 0.5220 0.4211 0.4211 0.4042 0.4042 0.1688 0.1678 0.1778 0.3625 0.3299 0.3299 0.1987 0.3160 0.3026 0.2831 0.2718 0.2381 0.2637 0.2486 0.2486 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33756706 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.77845612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41229883 PAW double counting = 61331.86879508 -59710.19316089 entropy T*S EENTRO = -0.00118354 eigenvalues EBANDS = -2558.13441156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43404870 eV energy without entropy = -416.43286515 energy(sigma->0) = -416.43365418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2473 total energy-change (2. order) :-0.6939656E-05 (-0.9662574E-08) number of electron 674.0000009 magnetization 0.0009455 augmentation part 200.1805436 magnetization 0.0010376 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.015447 electrons x Angstroem Tr[quadrupol] -14371.809583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.224616 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42769549 Ewald energy TEWEN = 353773.10386913 -Hartree energ DENC = -403662.77175914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41227939 PAW double counting = 61331.87570699 -59710.20004959 entropy T*S EENTRO = -0.00118431 eigenvalues EBANDS = -2558.23124690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43405564 eV energy without entropy = -416.43287133 energy(sigma->0) = -416.43366087 -------------------------------------------------------------------------------------------------------- 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 -73.9073 2 -73.8994 3 -73.9005 4 -73.9107 5 -73.9078 6 -73.9101 7 -73.9045 8 -73.9103 9 -73.9174 10 -73.8976 11 -73.9093 12 -73.8962 13 -73.9136 14 -73.9073 15 -73.9117 16 -73.9015 17 -74.4208 18 -74.4352 19 -74.4177 20 -74.4217 21 -74.4199 22 -74.4323 23 -74.4142 24 -74.4361 25 -74.4233 26 -74.4216 27 -74.4249 28 -74.4209 29 -74.4334 30 -74.4291 31 -74.4287 32 -74.4315 33 -74.4460 34 -74.4215 35 -74.4477 36 -74.4272 37 -74.4205 38 -74.4121 39 -74.4243 40 -74.4241 41 -74.4253 42 -74.4200 43 -74.4270 44 -74.4186 45 -74.4071 46 -74.4239 47 -74.4496 48 -74.4141 49 -73.9152 50 -73.8959 51 -73.9394 52 -73.9077 53 -73.9741 54 -73.8772 55 -73.9168 56 -73.9091 57 -73.9077 58 -73.9048 59 -73.9083 60 -73.9085 61 -73.9176 62 -73.9743 63 -73.8917 64 -73.9137 65 -40.0964 66 -38.6084 67 -39.4257 68 -40.0267 69 -76.2373 70 -76.2729 71 -76.6623 72 -76.0045 73 -94.9940 E-fermi : -0.2562 XC(G=0): -5.1289 alpha+bet : -5.3841 Fermi energy: -0.2562234771 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4108 1.00000 2 -20.9784 1.00000 3 -20.7246 1.00000 4 -19.3755 1.00000 5 -11.8453 1.00000 6 -9.8578 1.00000 7 -9.1826 1.00000 8 -8.5360 1.00000 9 -8.4903 1.00000 10 -8.0211 1.00000 11 -8.0179 1.00000 12 -8.0160 1.00000 13 -8.0148 1.00000 14 -8.0132 1.00000 15 -8.0083 1.00000 16 -7.4009 1.00000 17 -7.3353 1.00000 18 -7.1664 1.00000 19 -7.0879 1.00000 20 -7.0846 1.00000 21 -7.0812 1.00000 22 -6.9468 1.00000 23 -6.9435 1.00000 24 -6.9429 1.00000 25 -6.9370 1.00000 26 -6.9261 1.00000 27 -6.9240 1.00000 28 -6.9218 1.00000 29 -6.9196 1.00000 30 -6.9159 1.00000 31 -6.5983 1.00000 32 -6.4837 1.00000 33 -6.4814 1.00000 34 -6.4803 1.00000 35 -6.4069 1.00000 36 -6.2039 1.00000 37 -6.1829 1.00000 38 -6.1813 1.00000 39 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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) -37.71937 E6 (eV) : -19.9437 E8 (eV) : -17.7757 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65232 1353.65232 1353.65232 Ewald 389251.84153388663.44902************ -362.58545 -192.82574 -19.14666 Hartree399494.57211399046.59515************ -262.54344 -167.50004 21.98381 E(xc) -2990.61514 -2990.99820 -3009.08439 -0.41228 -0.23598 -0.23405 Local ************************806864.19602 608.60883 357.54943 -8.38178 n-local 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-0.006794 8.23107 1.56267 0.02606 0.002195 -0.000393 -0.005875 6.84672 3.96373 0.01905 0.002438 -0.000155 -0.009968 5.45995 1.56289 0.02391 -0.000342 -0.001187 -0.008999 4.07339 3.96416 0.01413 0.000866 -0.001938 -0.010435 12.38782 7.16073 2.31626 0.002165 -0.000202 -0.007186 11.00299 4.75748 2.31577 0.002053 -0.000953 -0.011402 9.61804 7.16395 2.31235 0.001105 0.001465 -0.008365 13.77438 4.76004 2.30676 0.001690 0.000039 -0.007540 11.00321 9.56101 2.32250 0.000670 0.001845 -0.006434 4.07603 2.36108 2.31594 -0.003024 -0.002703 -0.010757 8.23384 9.56516 2.31374 -0.001546 0.011148 -0.019179 12.39241 2.35769 2.32105 -0.001468 -0.002933 -0.008324 8.23107 4.76051 2.31083 -0.002460 -0.003150 -0.007513 6.84360 7.16072 2.31368 -0.000902 -0.000163 -0.004211 5.45847 4.75943 2.30544 -0.006389 -0.001083 -0.018052 15.16062 7.15883 2.31682 0.001717 -0.000609 -0.003219 9.61879 2.35604 2.32119 -0.001359 0.002345 -0.005503 13.77366 9.56034 2.32595 0.001133 0.000205 -0.006259 6.84533 2.35883 2.31912 -0.000015 -0.001239 -0.012793 16.54716 9.55438 2.33425 0.000447 -0.000544 -0.005200 5.46004 3.15158 4.56768 -0.003999 -0.002353 -0.015225 4.06887 5.55282 4.55402 -0.001864 -0.000620 -0.003865 2.68255 3.15206 4.57095 -0.005113 -0.000296 -0.012671 12.38357 5.55068 4.56607 -0.001566 0.002189 -0.006223 6.84645 0.75618 4.58438 0.000874 0.000611 -0.009704 11.00221 7.95648 4.57809 -0.000407 -0.003410 -0.009714 4.07232 0.75760 4.57932 -0.001432 -0.003028 -0.012283 13.77340 7.96121 4.57607 -0.000955 0.000059 -0.004804 9.62005 5.55273 4.56420 -0.003997 -0.001583 -0.001796 8.23871 3.15140 4.56906 0.004193 0.001677 -0.005308 6.84378 5.55470 4.55661 -0.006492 0.003965 0.000366 11.00335 3.14752 4.57779 -0.015277 0.009429 0.009470 8.23081 7.96885 4.56113 0.000279 -0.009551 0.004021 1.29916 0.75399 4.58390 -0.001930 -0.001660 -0.011705 5.45883 7.94844 4.59177 -0.000149 -0.006479 0.002182 9.61797 0.75216 4.58880 -0.001121 0.000746 -0.006164 6.84723 3.93525 6.83868 -0.005578 -0.003327 -0.010087 5.45612 1.54336 6.88109 0.002747 -0.000220 -0.012510 4.05318 3.93517 6.83566 0.000872 -0.004051 -0.006605 8.23055 1.54790 6.88726 -0.001036 -0.003672 -0.022491 5.45255 6.34444 6.85460 -0.012733 -0.018942 0.036710 15.15294 8.75353 6.88982 -0.003840 0.000530 -0.009336 13.75191 6.35767 6.84034 -0.005047 -0.003333 -0.005759 12.38328 8.75526 6.88329 -0.000816 -0.002275 -0.009740 2.67936 1.54378 6.88075 -0.002179 -0.002293 -0.013149 12.37732 3.94897 6.87382 -0.004355 -0.001848 -0.011653 10.99786 1.54883 6.88776 -0.006789 0.007425 -0.011781 9.61916 3.94759 6.87746 -0.015023 0.027691 0.021960 9.61548 8.75536 6.87653 -0.004311 0.002138 -0.019085 8.24345 6.36833 6.82396 0.011723 -0.145180 0.312470 6.84586 8.75461 6.88166 0.000273 -0.002706 -0.019432 10.99980 6.35273 6.87409 0.006772 -0.000035 -0.005027 8.34655 3.62479 9.70491 0.211938 -1.204224 0.034644 8.32353 5.40484 8.78537 -1.308438 -0.324146 1.949674 5.54335 4.89067 9.60624 -0.107636 0.202504 -0.068664 4.69581 6.19547 9.59485 -0.081813 -0.045432 0.078929 7.58445 5.13742 9.60445 1.205657 1.324458 -1.264285 4.72908 5.29590 9.21657 0.144053 0.083214 0.135866 8.49913 3.28642 10.64611 0.333806 -0.336468 0.056770 6.39749 4.39534 11.53621 0.238121 -0.212332 0.576819 7.81800 4.59939 11.28536 -0.579490 0.679193 -1.392582 ----------------------------------------------------------------------------------- total drift: -0.000196 -0.000088 -0.002819 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1534253610 eV energy without entropy= -454.1522410495 energy(sigma->0) = -454.15303059 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 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 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 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 7.198 7.839 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.202 7.841 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.215 7.802 50 0.375 0.214 7.204 7.793 51 0.367 0.212 7.210 7.790 52 0.375 0.215 7.203 7.793 53 0.362 0.215 7.205 7.781 54 0.374 0.212 7.206 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.208 7.801 61 0.376 0.215 7.202 7.793 62 0.382 0.228 7.209 7.819 63 0.374 0.213 7.205 7.792 64 0.375 0.215 7.203 7.794 65 1.120 0.702 0.377 2.200 66 0.981 0.492 0.226 1.699 67 1.144 0.638 0.343 2.125 68 1.176 0.625 0.350 2.151 69 0.153 0.622 0.000 0.775 70 0.148 0.638 0.000 0.786 71 0.151 0.632 0.000 0.784 72 0.154 0.625 0.000 0.779 73 0.525 0.672 0.093 1.290 -------------------------------------------------- tot 29.24 21.26 462.23 512.73 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): 5923.880 User time (sec): 4653.779 System time (sec): 1270.101 Elapsed time (sec): 5929.862 Maximum memory used (kb): 221976. Average memory used (kb): N/A Minor page faults: 181456 Major page faults: 0 Voluntary context switches: 3567