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 2024.10.02 04:53:12 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 3 2.77 8 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 1 2.77 6 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 5 2.77 6 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 2.77 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 2.79 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 8 2.77 13 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 14 2.77 12 2.77 10 2.77 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 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 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 31 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 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 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 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 25 2.77 27 2.77 29 2.77 37 2.78 13 2.79 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 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 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 38 2.77 55 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 2.78 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 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 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 0.157- 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 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 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 47 2.77 62 2.78 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 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 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 33 2.77 42 2.77 60 2.77 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 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- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.78 44 2.80 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.20 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 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 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.552 0.388 0.335- 71 1.07 69 1.44 73 1.86 66 1.95 66 0.464 0.568 0.304- 69 0.99 65 1.95 62 2.20 67 0.245 0.510 0.331- 70 0.98 68 1.55 68 0.100 0.645 0.330- 70 0.97 67 1.55 69 0.432 0.522 0.326- 66 0.99 65 1.44 70 0.151 0.552 0.318- 68 0.97 67 0.98 71 0.596 0.342 0.368- 65 1.07 72 0.349 0.457 0.398- 73 0.467 0.477 0.389- 65 1.86 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660872320 0.662958870 0.000624230 0.411078960 0.913017480 0.000549620 0.410996160 0.663080450 0.000580010 0.160841880 0.913043180 0.000869660 0.910862530 0.412889660 0.000674300 0.911150290 0.162717560 0.001041970 0.661068260 0.412868930 0.000695560 0.161001890 0.163033490 0.000670300 0.910943410 0.912991310 0.001066440 0.910672980 0.663136320 0.000549880 0.660849110 0.912958590 0.000802420 0.160900650 0.663050440 0.000505550 0.661055010 0.162744140 0.000881950 0.411152610 0.412816330 0.000625230 0.411087230 0.162767080 0.000805090 0.160982870 0.412857510 0.000461070 0.744459370 0.745795740 0.079712080 0.744710950 0.495489590 0.079673300 0.494471880 0.746130810 0.079563020 0.994528870 0.495763160 0.079382590 0.494568580 0.995796310 0.079925930 0.244697160 0.245909950 0.079700980 0.244521260 0.996280330 0.079599580 0.994961160 0.245564510 0.079874110 0.494515960 0.495783250 0.079501020 0.244373170 0.745784740 0.079609950 0.244457570 0.495684080 0.079306520 0.994637140 0.745598320 0.079729950 0.744869860 0.245400070 0.079876310 0.744487830 0.995716000 0.080045210 0.494599450 0.245666470 0.079796160 0.994938370 0.995107510 0.080327690 0.328324140 0.328214250 0.157176820 0.077811670 0.578330140 0.156733670 0.077800210 0.328290110 0.157312190 0.827900140 0.578125950 0.157150590 0.578151200 0.078754000 0.157779380 0.578034890 0.828671470 0.157557120 0.327856570 0.078913610 0.157597460 0.827730950 0.829171030 0.157498040 0.578553970 0.578328880 0.157050070 0.579008220 0.328218160 0.157224220 0.327972040 0.578566750 0.156785830 0.828553390 0.327830340 0.157548000 0.327392650 0.830016250 0.156955050 0.077908810 0.078548700 0.157755870 0.078433480 0.827870570 0.158020290 0.828331390 0.078351690 0.157932240 0.412517520 0.409862920 0.235240990 0.411760050 0.160720800 0.236830860 0.160634490 0.409874840 0.235274470 0.661768180 0.161215900 0.237015240 0.161356520 0.660812800 0.235898550 0.910887480 0.911693370 0.237131130 0.909289490 0.662158060 0.235442410 0.661008810 0.911856820 0.236910490 0.161269410 0.160802550 0.236816370 0.910772710 0.411299220 0.236579820 0.911299450 0.161341620 0.237054100 0.662106130 0.411158830 0.236599200 0.411317510 0.911946080 0.236659720 0.412086320 0.662972200 0.235084480 0.161545450 0.911838480 0.236835830 0.661360710 0.661654300 0.236591430 0.552270600 0.387649860 0.334776770 0.463698370 0.567584490 0.303888190 0.245039810 0.510023030 0.330521950 0.100383950 0.645219190 0.330422230 0.432469750 0.522091810 0.326328390 0.151028000 0.551745670 0.317553850 0.595805620 0.342450350 0.367528300 0.348504190 0.456877680 0.398383930 0.466905140 0.476864460 0.389308210 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66087232 0.66295887 0.00062423 0.41107896 0.91301748 0.00054962 0.41099616 0.66308045 0.00058001 0.16084188 0.91304318 0.00086966 0.91086253 0.41288966 0.00067430 0.91115029 0.16271756 0.00104197 0.66106826 0.41286893 0.00069556 0.16100189 0.16303349 0.00067030 0.91094341 0.91299131 0.00106644 0.91067298 0.66313632 0.00054988 0.66084911 0.91295859 0.00080242 0.16090065 0.66305044 0.00050555 0.66105501 0.16274414 0.00088195 0.41115261 0.41281633 0.00062523 0.41108723 0.16276708 0.00080509 0.16098287 0.41285751 0.00046107 0.74445937 0.74579574 0.07971208 0.74471095 0.49548959 0.07967330 0.49447188 0.74613081 0.07956302 0.99452887 0.49576316 0.07938259 0.49456858 0.99579631 0.07992593 0.24469716 0.24590995 0.07970098 0.24452126 0.99628033 0.07959958 0.99496116 0.24556451 0.07987411 0.49451596 0.49578325 0.07950102 0.24437317 0.74578474 0.07960995 0.24445757 0.49568408 0.07930652 0.99463714 0.74559832 0.07972995 0.74486986 0.24540007 0.07987631 0.74448783 0.99571600 0.08004521 0.49459945 0.24566647 0.07979616 0.99493837 0.99510751 0.08032769 0.32832414 0.32821425 0.15717682 0.07781167 0.57833014 0.15673367 0.07780021 0.32829011 0.15731219 0.82790014 0.57812595 0.15715059 0.57815120 0.07875400 0.15777938 0.57803489 0.82867147 0.15755712 0.32785657 0.07891361 0.15759746 0.82773095 0.82917103 0.15749804 0.57855397 0.57832888 0.15705007 0.57900822 0.32821816 0.15722422 0.32797204 0.57856675 0.15678583 0.82855339 0.32783034 0.15754800 0.32739265 0.83001625 0.15695505 0.07790881 0.07854870 0.15775587 0.07843348 0.82787057 0.15802029 0.82833139 0.07835169 0.15793224 0.41251752 0.40986292 0.23524099 0.41176005 0.16072080 0.23683086 0.16063449 0.40987484 0.23527447 0.66176818 0.16121590 0.23701524 0.16135652 0.66081280 0.23589855 0.91088748 0.91169337 0.23713113 0.90928949 0.66215806 0.23544241 0.66100881 0.91185682 0.23691049 0.16126941 0.16080255 0.23681637 0.91077271 0.41129922 0.23657982 0.91129945 0.16134162 0.23705410 0.66210613 0.41115883 0.23659920 0.41131751 0.91194608 0.23665972 0.41208632 0.66297220 0.23508448 0.16154545 0.91183848 0.23683583 0.66136071 0.66165430 0.23659143 0.55227060 0.38764986 0.33477677 0.46369837 0.56758449 0.30388819 0.24503981 0.51002303 0.33052195 0.10038395 0.64521919 0.33042223 0.43246975 0.52209181 0.32632839 0.15102800 0.55174567 0.31755385 0.59580562 0.34245035 0.36752830 0.34850419 0.45687768 0.39838393 0.46690514 0.47686446 0.38930821 position of ions in cartesian coordinates (Angst): 11.00210335 6.36542367 0.01813539 9.61885679 8.76637050 0.01596779 8.23242560 6.36659102 0.01685069 6.84464605 8.76661725 0.02526572 12.38747360 3.96437507 0.01959004 11.00384767 1.56233856 0.03027174 9.61791487 3.96417603 0.02020770 2.68877953 1.56537198 0.01947383 15.16065835 8.76611922 0.03098265 13.77260170 6.36712746 0.01597534 12.38770674 8.76580506 0.02331224 5.45947560 6.36630288 0.01468745 8.23121392 1.56259377 0.02562277 6.84683373 3.96367099 0.01816444 5.45997358 1.56281403 0.02338981 4.07345539 3.96406638 0.01339520 12.38802649 7.16078488 2.31582820 11.00325634 4.75746129 2.31470155 9.61829791 7.16400207 2.31149765 13.77447888 4.76008799 2.30625572 11.00337800 9.56117444 2.32204106 4.07612197 2.36111332 2.31550572 8.23381178 9.56582177 2.31255981 12.39230816 2.35779656 2.32053557 8.23099766 4.76028088 2.30969640 6.84356037 7.16067927 2.31286108 5.45807583 4.75932870 2.30404571 15.16062775 7.15888935 2.31634737 9.61865963 2.35621769 2.32059948 13.77376227 9.56040334 2.32550643 6.84541367 2.35877553 2.31827093 16.54710895 9.55456090 2.33371316 5.45953554 3.15136104 4.56636576 4.06863381 5.55285784 4.55349118 2.68242257 3.15208941 4.57029858 12.38365693 5.55089731 4.56560372 6.84647270 0.75615939 4.58387158 11.00231250 7.95651922 4.57741439 4.07236623 0.75769189 4.57858637 13.77343676 7.96131576 4.57569798 9.62030608 5.55284575 4.56268337 8.23886626 3.15139858 4.56774284 6.84344818 5.55512966 4.55500656 11.00339848 3.14767492 4.57714943 8.23092204 7.96943117 4.55992281 1.29919782 0.75418820 4.58318856 5.45884242 7.94882935 4.59087060 9.61796499 0.75229660 4.58831253 6.84559427 3.93531371 6.83431820 5.45608962 1.54316660 6.88050776 4.05305866 3.93542816 6.83529088 8.23064905 1.54792032 6.88586445 5.45212554 6.34481810 6.85342191 15.15284319 8.75365700 6.88923133 13.75184015 6.35773466 6.84016994 12.38336971 8.75522638 6.88282121 2.67937840 1.54395152 6.88008679 12.37766125 3.94910440 6.87321444 10.99787394 1.54912742 6.88699342 9.61994177 3.94775644 6.87377748 9.61556232 8.75608341 6.87553573 8.24391201 6.36555166 6.82977121 6.84576827 8.75505028 6.88065215 11.00028626 6.35289779 6.87355174 8.27188558 3.72203421 9.72607271 8.28735268 5.44968310 8.82868495 5.54401830 4.89700465 9.60245993 4.68968644 6.19509549 9.59956282 7.68893777 5.01288348 9.48062689 4.73300620 5.29760609 9.22570534 8.50399276 3.28804947 10.67758366 6.39650888 4.38672764 11.57401414 7.82000394 4.57863143 11.31034258 -------------------------------------------------------------------------------------------------------- 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) : 0.4227920E+04 (-0.2538600E+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] -14390.723079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846979 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404302.75836911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96273102 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00169682 eigenvalues EBANDS = 2474.80637551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.92015585 eV energy without entropy = 4227.92185266 energy(sigma->0) = 4227.92072145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.4329986E+04 (-0.3926123E+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] -14390.723079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846979 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404302.75836911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96273102 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00283667 eigenvalues EBANDS = -1855.18419201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.06587819 eV energy without entropy = -102.06871485 energy(sigma->0) = -102.06682374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3235917E+03 (-0.3029167E+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] -14390.723079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846979 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404302.75836911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96273102 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00797771 eigenvalues EBANDS = -2178.78100365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.65754878 eV energy without entropy = -425.66552649 energy(sigma->0) = -425.66020802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8553328E+01 (-0.8444220E+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] -14390.723079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846979 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404302.75836911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96273102 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00885876 eigenvalues EBANDS = -2187.33521318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.21087726 eV energy without entropy = -434.21973602 energy(sigma->0) = -434.21383018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.2935627E+00 (-0.2927618E+00) number of electron 674.0000010 magnetization 69.7901076 augmentation part 188.6741014 magnetization 54.5686463 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14390.723079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98680E+01 rms(broyden)= 0.98676E+01 rms(prec ) = 0.99372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846979 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404302.75836911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.96273102 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00885363 eigenvalues EBANDS = -2187.62877077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.50443999 eV energy without entropy = -434.51329361 energy(sigma->0) = -434.50739119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.5658264E+02 (-0.1147480E+02) number of electron 674.0000010 magnetization 66.6044270 augmentation part 198.5467361 magnetization 48.0167016 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.149965 electrons x Angstroem Tr[quadrupol] -14381.639541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000658 eV added-field ion interaction 1.290176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67879E+01 rms(broyden)= 0.67877E+01 rms(prec ) = 0.70153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0468 1.0468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94183254 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403575.53501880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.12596333 PAW double counting = 51999.46827492 -50290.69624116 entropy T*S EENTRO = 0.00180277 eigenvalues EBANDS = -2777.62913388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.92179851 eV energy without entropy = -377.92360129 energy(sigma->0) = -377.92239944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10140 total energy-change (2. order) :-0.1584471E+03 (-0.1890865E+02) number of electron 674.0000010 magnetization 63.9297007 augmentation part 192.9273089 magnetization 50.8453078 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.671613 electrons x Angstroem Tr[quadrupol] -14402.108060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.208807 eV added-field ion interaction -46.897607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96349E+01 rms(broyden)= 0.96347E+01 rms(prec ) = 0.11372E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8463 1.3708 0.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.54590078 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404354.26054044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.63617552 PAW double counting = 56867.65580832 -55203.12138636 entropy T*S EENTRO = -0.00236259 eigenvalues EBANDS = -2051.22317781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -536.36886083 eV energy without entropy = -536.36649823 energy(sigma->0) = -536.36807330 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) : 0.6269029E+02 (-0.9096075E+01) number of electron 674.0000010 magnetization 62.5054392 augmentation part 198.8245967 magnetization 48.7658480 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.694730 electrons x Angstroem Tr[quadrupol] -14397.598487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.212436 eV added-field ion interaction 79.463506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75710E+01 rms(broyden)= 0.75702E+01 rms(prec ) = 0.95696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7630 1.6095 0.4618 0.2176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.90338478 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403872.60668018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.18501566 PAW double counting = 59779.70300537 -58148.57423407 entropy T*S EENTRO = -0.00474641 eigenvalues EBANDS = -2566.68503376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -473.67856684 eV energy without entropy = -473.67382043 energy(sigma->0) = -473.67698470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10156 total energy-change (2. order) : 0.4894527E+02 (-0.4142970E+01) number of electron 674.0000010 magnetization 60.3024948 augmentation part 201.0693342 magnetization 50.4802011 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.799658 electrons x Angstroem Tr[quadrupol] -14385.263038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.094750 eV added-field ion interaction -58.438664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58530E+01 rms(broyden)= 0.58524E+01 rms(prec ) = 0.81292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7841 1.9640 0.7323 0.3096 0.1306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.11890128 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403658.81469308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.66652655 PAW double counting = 60780.56166629 -59160.36409847 entropy T*S EENTRO = 0.01137399 eigenvalues EBANDS = -2583.31369954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.73330122 eV energy without entropy = -424.74467521 energy(sigma->0) = -424.73709255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) : 0.2107482E+02 (-0.4609165E+01) number of electron 674.0000011 magnetization 58.0100087 augmentation part 200.7043184 magnetization 40.9437293 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.141642 electrons x Angstroem Tr[quadrupol] -14399.702722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038129 eV added-field ion interaction 37.071513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48004E+01 rms(broyden)= 0.48001E+01 rms(prec ) = 0.58837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7546 2.2272 0.8102 0.3641 0.2617 0.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.68569809 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403923.63614710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85115427 PAW double counting = 61619.17656211 -60004.82060397 entropy T*S EENTRO = 0.00831250 eigenvalues EBANDS = -2387.32417647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.65847881 eV energy without entropy = -403.66679131 energy(sigma->0) = -403.66124965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9616 total energy-change (2. order) : 0.2376127E+02 (-0.7987532E+00) number of electron 674.0000011 magnetization 57.0453501 augmentation part 200.7195336 magnetization 42.1571738 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.126266 electrons x Angstroem Tr[quadrupol] -14399.061399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction 1.839743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31427E+01 rms(broyden)= 0.31426E+01 rms(prec ) = 0.36368E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.9352 0.8176 0.8176 0.2818 0.2818 0.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49159130 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403989.66485458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.86266998 PAW double counting = 62240.01117767 -60629.46652746 entropy T*S EENTRO = 0.01276019 eigenvalues EBANDS = -2260.54474406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.89720519 eV energy without entropy = -379.90996538 energy(sigma->0) = -379.90145859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) : 0.4970026E+01 (-0.5839368E+00) number of electron 674.0000010 magnetization 55.9462157 augmentation part 200.9725508 magnetization 40.4271236 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.183103 electrons x Angstroem Tr[quadrupol] -14396.293332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000981 eV added-field ion interaction -0.609960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23828E+01 rms(broyden)= 0.23828E+01 rms(prec ) = 0.29431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 1.8402 0.9072 0.9072 0.3886 0.2681 0.2681 0.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04137374 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403928.47538181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53169201 PAW double counting = 61617.17540376 -59997.77637103 entropy T*S EENTRO = -0.00592656 eigenvalues EBANDS = -2324.81869156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.92717969 eV energy without entropy = -374.92125313 energy(sigma->0) = -374.92520417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) : 0.1069918E+01 (-0.3017309E+00) number of electron 674.0000010 magnetization 54.6784334 augmentation part 200.8203559 magnetization 38.5976255 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.006470 electrons x Angstroem Tr[quadrupol] -14394.986066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.036358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14719E+01 rms(broyden)= 0.14719E+01 rms(prec ) = 0.16012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6525 1.9230 0.9233 0.9233 0.5900 0.2729 0.2729 0.1131 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61595504 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403909.58053389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.57378901 PAW double counting = 61525.06802544 -59903.44859523 entropy T*S EENTRO = -0.00156514 eigenvalues EBANDS = -2343.48505863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.85726166 eV energy without entropy = -373.85569652 energy(sigma->0) = -373.85673994 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10245 total energy-change (2. order) :-0.2119974E+01 (-0.1347533E+00) number of electron 674.0000010 magnetization 53.3650895 augmentation part 200.8125460 magnetization 37.3021436 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.290237 electrons x Angstroem Tr[quadrupol] -14394.872594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002464 eV added-field ion interaction -1.631013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12381E+01 rms(broyden)= 0.12380E+01 rms(prec ) = 0.13631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6149 1.9545 0.9225 0.9225 0.5348 0.3051 0.3051 0.1131 0.2380 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01883689 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403910.70794674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.30853176 PAW double counting = 61668.91518881 -60048.40911372 entropy T*S EENTRO = -0.01658403 eigenvalues EBANDS = -2339.48687015 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.97723542 eV energy without entropy = -375.96065139 energy(sigma->0) = -375.97170741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) :-0.4603356E+01 (-0.9739663E-01) number of electron 674.0000010 magnetization 50.8712837 augmentation part 200.7681857 magnetization 34.6705101 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.328880 electrons x Angstroem Tr[quadrupol] -14395.318649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003164 eV added-field ion interaction -1.848173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11410E+01 rms(broyden)= 0.11409E+01 rms(prec ) = 0.12862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6733 2.0134 1.0246 1.0246 0.6582 0.6582 0.4859 0.2748 0.2748 0.1131 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80097731 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403924.33108194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.03079523 PAW double counting = 61731.86702152 -60111.78865260 entropy T*S EENTRO = -0.00292050 eigenvalues EBANDS = -2326.55745252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.58059174 eV energy without entropy = -380.57767124 energy(sigma->0) = -380.57961824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11543 total energy-change (2. order) :-0.6003513E+01 (-0.2553545E+00) number of electron 674.0000010 magnetization 47.7421341 augmentation part 200.5490465 magnetization 32.2616146 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.182365 electrons x Angstroem Tr[quadrupol] -14396.323927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000973 eV added-field ion interaction -0.480710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11132E+01 rms(broyden)= 0.11132E+01 rms(prec ) = 0.11755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7367 2.1929 1.3767 1.3767 0.9299 0.5607 0.5607 0.1131 0.2781 0.2781 0.2304 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17063181 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403958.73071510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.29681667 PAW double counting = 61777.53360799 -60157.57187413 entropy T*S EENTRO = -0.00105006 eigenvalues EBANDS = -2295.68224401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.58410508 eV energy without entropy = -386.58305502 energy(sigma->0) = -386.58375506 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11274 total energy-change (2. order) :-0.5022562E+01 (-0.1799629E+00) number of electron 674.0000010 magnetization 45.9860501 augmentation part 200.3633615 magnetization 31.0825005 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.087578 electrons x Angstroem Tr[quadrupol] -14396.941008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -0.753451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94876E+00 rms(broyden)= 0.94873E+00 rms(prec ) = 0.10128E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 2.2532 1.4338 1.4338 0.9971 0.5151 0.5151 0.5114 0.1131 0.2751 0.2751 0.2372 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89863939 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403988.88954430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.28372565 PAW double counting = 61798.27155465 -60178.19101700 entropy T*S EENTRO = -0.00427777 eigenvalues EBANDS = -2267.37646948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.60666710 eV energy without entropy = -391.60238933 energy(sigma->0) = -391.60524118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10331 total energy-change (2. order) :-0.1446305E+01 (-0.5128428E-01) number of electron 674.0000010 magnetization 43.7473393 augmentation part 200.2939877 magnetization 29.2083282 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.142024 electrons x Angstroem Tr[quadrupol] -14396.820125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000590 eV added-field ion interaction -1.645604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82220E+00 rms(broyden)= 0.82219E+00 rms(prec ) = 0.86890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7238 2.1942 1.5657 1.1971 1.1971 0.6488 0.6488 0.5652 0.1131 0.2754 0.2754 0.3024 0.2234 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00612064 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403991.15182886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.72480343 PAW double counting = 61725.51402321 -60104.46382088 entropy T*S EENTRO = -0.00074850 eigenvalues EBANDS = -2266.08224259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.05297179 eV energy without entropy = -393.05222329 energy(sigma->0) = -393.05272229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.2887614E+01 (-0.7386142E-01) number of electron 674.0000010 magnetization 42.2079506 augmentation part 200.2341923 magnetization 28.3522714 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.181690 electrons x Angstroem Tr[quadrupol] -14396.755278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000966 eV added-field ion interaction -1.021026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68981E+00 rms(broyden)= 0.68980E+00 rms(prec ) = 0.76029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7172 2.1049 2.1049 1.0482 1.0482 0.7341 0.7341 0.4613 0.4613 0.1131 0.2782 0.2782 0.2474 0.2027 0.2242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63032330 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403990.34355328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.02402409 PAW double counting = 61588.52566358 -59965.71128922 entropy T*S EENTRO = -0.00070904 eigenvalues EBANDS = -2270.46576712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.94058593 eV energy without entropy = -395.93987689 energy(sigma->0) = -395.94034958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10748 total energy-change (2. order) :-0.2105102E+01 (-0.3261204E-01) number of electron 674.0000010 magnetization 41.7394494 augmentation part 200.2025534 magnetization 28.4309262 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.204243 electrons x Angstroem Tr[quadrupol] -14396.573897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001220 eV added-field ion interaction -7.241566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61695E+00 rms(broyden)= 0.61695E+00 rms(prec ) = 0.67255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6871 2.1122 2.1122 1.0390 1.0390 0.7655 0.7655 0.4457 0.4457 0.1131 0.2844 0.2844 0.2488 0.2488 0.2073 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.40952784 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403992.09334207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.47133711 PAW double counting = 61522.57407405 -59898.88095008 entropy T*S EENTRO = -0.00975855 eigenvalues EBANDS = -2263.91729807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.04568801 eV energy without entropy = -398.03592946 energy(sigma->0) = -398.04243516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) :-0.6096130E+00 (-0.5356115E-02) number of electron 674.0000010 magnetization 38.9273200 augmentation part 200.1926113 magnetization 25.8267267 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.211260 electrons x Angstroem Tr[quadrupol] -14396.522098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001306 eV added-field ion interaction -10.641989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59730E+00 rms(broyden)= 0.59730E+00 rms(prec ) = 0.64470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7484 2.2351 2.2351 1.1078 1.1078 0.9758 0.9758 0.5536 0.5536 0.5669 0.1131 0.3367 0.2764 0.2764 0.2440 0.2028 0.2142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.00902045 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403993.00328134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.94910760 PAW double counting = 61517.33489901 -59893.56272650 entropy T*S EENTRO = -0.01334370 eigenvalues EBANDS = -2259.76969830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.65530102 eV energy without entropy = -398.64195732 energy(sigma->0) = -398.65085312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12586 total energy-change (2. order) :-0.2267818E+01 (-0.5924477E-01) number of electron 674.0000010 magnetization 34.4640847 augmentation part 200.1746457 magnetization 22.6063535 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.191930 electrons x Angstroem Tr[quadrupol] -14396.947301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001078 eV added-field ion interaction -10.240876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56327E+00 rms(broyden)= 0.56327E+00 rms(prec ) = 0.58811E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8036 3.1277 2.1082 1.3809 1.3809 0.9071 0.9071 0.6641 0.5919 0.5919 0.3978 0.1131 0.2770 0.2770 0.2800 0.2413 0.2023 0.2130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.41036142 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403998.94029147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.24706284 PAW double counting = 61508.15676682 -59884.33231523 entropy T*S EENTRO = -0.02211763 eigenvalues EBANDS = -2254.84330720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.92311868 eV energy without entropy = -400.90100106 energy(sigma->0) = -400.91574614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13774 total energy-change (2. order) :-0.3301146E+01 (-0.1203954E+00) number of electron 674.0000010 magnetization 29.1239394 augmentation part 200.1295567 magnetization 18.9597972 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.196754 electrons x Angstroem Tr[quadrupol] -14397.409526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001133 eV added-field ion interaction -9.911222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53148E+00 rms(broyden)= 0.53146E+00 rms(prec ) = 0.56576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 4.4465 2.1081 1.4821 1.4821 0.8772 0.8772 0.7313 0.6290 0.6290 0.4790 0.1131 0.2765 0.2765 0.3226 0.2646 0.2365 0.2030 0.2106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.73996030 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404003.15884230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.72793273 PAW double counting = 61465.63642284 -59841.56767033 entropy T*S EENTRO = -0.01521179 eigenvalues EBANDS = -2251.98757813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.22426491 eV energy without entropy = -404.20905312 energy(sigma->0) = -404.21919431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14195 total energy-change (2. order) :-0.3702565E+01 (-0.1458676E+00) number of electron 674.0000010 magnetization 24.4516322 augmentation part 200.0006178 magnetization 16.2756762 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.232948 electrons x Angstroem Tr[quadrupol] -14397.739781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001588 eV added-field ion interaction -11.039442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57121E+00 rms(broyden)= 0.57119E+00 rms(prec ) = 0.63501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9480 6.2024 2.0779 1.5650 1.5650 0.9180 0.9180 0.6372 0.6372 0.6744 0.4859 0.4859 0.1131 0.2769 0.2769 0.3150 0.2449 0.2148 0.2029 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.61128520 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404001.59879019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80082099 PAW double counting = 61390.90395069 -59766.43569012 entropy T*S EENTRO = -0.02115229 eigenvalues EBANDS = -2253.58797549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.92682945 eV energy without entropy = -407.90567717 energy(sigma->0) = -407.91977869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13588 total energy-change (2. order) :-0.2200582E+01 (-0.8673276E-01) number of electron 674.0000010 magnetization 22.3979845 augmentation part 199.9608631 magnetization 16.2585668 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.254288 electrons x Angstroem Tr[quadrupol] -14398.044614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001892 eV added-field ion interaction -9.774670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57149E+00 rms(broyden)= 0.57148E+00 rms(prec ) = 0.62576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 6.7201 2.0597 1.5964 1.5964 0.9563 0.9563 0.6382 0.6382 0.6288 0.5000 0.5000 0.1131 0.2772 0.2772 0.3249 0.2477 0.2195 0.2021 0.2052 0.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.87575270 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403993.68801313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.85109109 PAW double counting = 61340.42542147 -59716.02785958 entropy T*S EENTRO = -0.02802632 eigenvalues EBANDS = -2262.93649976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12741177 eV energy without entropy = -410.09938545 energy(sigma->0) = -410.11806966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11339 total energy-change (2. order) :-0.9656452E+00 (-0.1445443E-01) number of electron 674.0000010 magnetization 23.5789626 augmentation part 199.9547661 magnetization 18.5245403 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.265782 electrons x Angstroem Tr[quadrupol] -14398.113667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002067 eV added-field ion interaction -9.423503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57178E+00 rms(broyden)= 0.57177E+00 rms(prec ) = 0.61902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9216 6.6398 2.0838 1.5381 1.5381 0.8977 0.8977 0.5682 0.6332 0.6332 0.6787 0.5824 0.5824 0.1131 0.3266 0.2768 0.2768 0.2559 0.2360 0.2113 0.2026 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.22674509 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403987.43022535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86585796 PAW double counting = 61328.51296645 -59704.37426081 entropy T*S EENTRO = -0.02678411 eigenvalues EBANDS = -2269.26807795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.09305696 eV energy without entropy = -411.06627286 energy(sigma->0) = -411.08412893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) : 0.8400686E-01 (-0.3856260E-02) number of electron 674.0000010 magnetization 26.2740135 augmentation part 199.9632278 magnetization 20.4368175 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.252720 electrons x Angstroem Tr[quadrupol] -14398.137477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001868 eV added-field ion interaction -8.960385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53247E+00 rms(broyden)= 0.53247E+00 rms(prec ) = 0.57245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9491 6.5750 1.7843 2.0772 1.4923 1.4923 0.8664 0.8664 0.6380 0.6380 0.7247 0.6472 0.6472 0.1131 0.3627 0.2767 0.2767 0.3145 0.2546 0.2388 0.2114 0.2028 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.69006073 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403992.40313660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99621269 PAW double counting = 61328.90987993 -59704.51200683 entropy T*S EENTRO = -0.02896103 eigenvalues EBANDS = -2265.06182075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.00905011 eV energy without entropy = -410.98008907 energy(sigma->0) = -410.99939643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11569 total energy-change (2. order) : 0.4296124E+00 (-0.1072081E-01) number of electron 674.0000010 magnetization 28.2729310 augmentation part 199.9612982 magnetization 20.8315707 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.234595 electrons x Angstroem Tr[quadrupol] -14398.166877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001610 eV added-field ion interaction -9.017687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50100E+00 rms(broyden)= 0.50100E+00 rms(prec ) = 0.53298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9698 6.5052 2.8948 2.0745 1.4751 1.4751 0.8713 0.8713 0.6536 0.6536 0.6996 0.6996 0.6834 0.4160 0.1131 0.3290 0.2767 0.2767 0.2685 0.2474 0.2028 0.2104 0.2282 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.63301712 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404000.79693177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60057239 PAW double counting = 61347.69027258 -59723.15132782 entropy T*S EENTRO = -0.01945515 eigenvalues EBANDS = -2256.93630683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.57943772 eV energy without entropy = -410.55998257 energy(sigma->0) = -410.57295267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) : 0.6593897E-01 (-0.4272824E-02) number of electron 674.0000010 magnetization 32.3657757 augmentation part 199.9575299 magnetization 24.0036868 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.231309 electrons x Angstroem Tr[quadrupol] -14398.165960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001565 eV added-field ion interaction -9.581481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49502E+00 rms(broyden)= 0.49502E+00 rms(prec ) = 0.52351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0135 6.2958 4.6840 2.0847 1.4507 1.4507 0.9196 0.9196 0.7013 0.7013 0.7044 0.7044 0.6368 0.4788 0.1131 0.3609 0.2768 0.2768 0.3045 0.2523 0.2356 0.2111 0.2027 0.1790 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.06926837 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404004.42341311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.81168389 PAW double counting = 61367.68122850 -59743.25624908 entropy T*S EENTRO = -0.01094166 eigenvalues EBANDS = -2252.78579744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51349875 eV energy without entropy = -410.50255709 energy(sigma->0) = -410.50985153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11333 total energy-change (2. order) : 0.2695751E+00 (-0.8414569E-02) number of electron 674.0000010 magnetization 26.5777249 augmentation part 199.9454971 magnetization 16.9502217 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.224727 electrons x Angstroem Tr[quadrupol] -14398.242533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001477 eV added-field ion interaction -9.308855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58654E+00 rms(broyden)= 0.58653E+00 rms(prec ) = 0.60404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9486 7.0464 2.0657 1.5480 1.5480 1.4649 1.4649 0.9298 0.9298 0.8246 0.8246 0.6505 0.6505 0.6359 0.5247 0.1131 0.3629 0.2767 0.2767 0.3070 0.2534 0.2372 0.2113 0.2028 0.1799 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.34198263 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -404010.36599593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39237046 PAW double counting = 61408.47680402 -59784.36640628 entropy T*S EENTRO = -0.00978845 eigenvalues EBANDS = -2247.11361181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24392361 eV energy without entropy = -410.23413516 energy(sigma->0) = -410.24066079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12362 total energy-change (2. order) :-0.8793895E+00 (-0.1927207E-01) number of electron 674.0000010 magnetization 16.4544631 augmentation part 199.9574884 magnetization 8.6823291 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.220448 electrons x Angstroem Tr[quadrupol] -14398.007425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001422 eV added-field ion interaction -9.131605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50421E+00 rms(broyden)= 0.50421E+00 rms(prec ) = 0.52802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0925 9.8809 2.0904 2.0904 2.0667 1.4927 1.4927 1.0882 1.0882 0.8446 0.8446 0.6459 0.6459 0.5909 0.5909 0.3973 0.1131 0.2767 0.2767 0.3248 0.2932 0.2525 0.2375 0.2113 0.2028 0.1797 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.51928816 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403993.29223597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24356647 PAW double counting = 61352.46572270 -59728.25559260 entropy T*S EENTRO = -0.01554793 eigenvalues EBANDS = -2264.18923568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12331309 eV energy without entropy = -411.10776515 energy(sigma->0) = -411.11813044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14907 total energy-change (2. order) :-0.7078988E+00 (-0.8548500E-01) number of electron 674.0000010 magnetization 7.5739130 augmentation part 199.9811813 magnetization 4.5295785 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.197283 electrons x Angstroem Tr[quadrupol] -14397.478176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001139 eV added-field ion interaction -5.817589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58939E+00 rms(broyden)= 0.58936E+00 rms(prec ) = 0.59735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 15.1340 2.1908 2.1908 2.1233 1.5119 1.5119 1.1507 1.1507 0.8017 0.8017 0.6547 0.6547 0.6025 0.6025 0.4899 0.1131 0.3511 0.2767 0.2767 0.3102 0.2736 0.2540 0.2364 0.2112 0.2028 0.1796 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.83358701 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403945.65651826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17530147 PAW double counting = 61267.51487524 -59643.97911495 entropy T*S EENTRO = -0.01260081 eigenvalues EBANDS = -2314.10746336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.83121191 eV energy without entropy = -411.81861110 energy(sigma->0) = -411.82701164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13999 total energy-change (2. order) :-0.1073517E+01 (-0.3323690E-01) number of electron 674.0000010 magnetization 5.3772915 augmentation part 200.0309633 magnetization 4.2531516 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.174695 electrons x Angstroem Tr[quadrupol] -14396.923497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000893 eV added-field ion interaction -3.066597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36919E+00 rms(broyden)= 0.36917E+00 rms(prec ) = 0.38005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 15.9792 2.1808 2.1808 2.1275 1.5190 1.5190 1.1547 1.1547 0.7394 0.7394 0.6744 0.6744 0.6131 0.6131 0.4993 0.1131 0.2767 0.2767 0.3393 0.2999 0.2999 0.2569 0.2347 0.2106 0.2028 0.1986 0.1832 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.58482459 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403909.42289088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88225861 PAW double counting = 61196.37852289 -59573.06071195 entropy T*S EENTRO = 0.01620803 eigenvalues EBANDS = -2352.68366203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90472900 eV energy without entropy = -412.92093703 energy(sigma->0) = -412.91013168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10731 total energy-change (2. order) :-0.5970786E+00 (-0.3074172E-02) number of electron 674.0000010 magnetization 5.6531086 augmentation part 200.0480927 magnetization 4.8359430 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.174523 electrons x Angstroem Tr[quadrupol] -14396.640250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000891 eV added-field ion interaction -3.584296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29116E+00 rms(broyden)= 0.29115E+00 rms(prec ) = 0.30146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2306 15.8793 2.1881 2.1881 2.1074 1.5299 1.5299 1.1592 1.1592 0.6883 0.6883 0.6992 0.6992 0.6039 0.6039 0.4782 0.3275 0.3275 0.1131 0.3369 0.2767 0.2767 0.2999 0.2567 0.2567 0.2352 0.2112 0.2028 0.1795 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.06712737 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403898.16098254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21138958 PAW double counting = 61189.15955140 -59565.93283904 entropy T*S EENTRO = 0.00681779 eigenvalues EBANDS = -2363.25359396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50180764 eV energy without entropy = -413.50862543 energy(sigma->0) = -413.50408024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.4656037E-01 (-0.7269238E-03) number of electron 674.0000010 magnetization 6.4963507 augmentation part 200.0540611 magnetization 5.6639870 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.176216 electrons x Angstroem Tr[quadrupol] -14396.543474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000908 eV added-field ion interaction -4.144821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27174E+00 rms(broyden)= 0.27174E+00 rms(prec ) = 0.28212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 16.9359 2.3464 2.3464 1.8879 1.6355 1.6355 1.1941 1.1941 0.9103 0.9103 0.7019 0.7019 0.6358 0.6358 0.6208 0.6208 0.4620 0.1131 0.3540 0.2767 0.2767 0.3107 0.2726 0.2530 0.2369 0.2112 0.2028 0.1852 0.1798 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.50658513 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403895.54814748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12968715 PAW double counting = 61208.00060431 -59584.94670292 entropy T*S EENTRO = 0.00740050 eigenvalues EBANDS = -2365.09851646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.54836801 eV energy without entropy = -413.55576851 energy(sigma->0) = -413.55083484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11693 total energy-change (2. order) :-0.3265059E+00 (-0.2851247E-02) number of electron 674.0000010 magnetization 3.1746402 augmentation part 200.0922047 magnetization 2.3005489 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.162191 electrons x Angstroem Tr[quadrupol] -14396.145074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000770 eV added-field ion interaction -3.814946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24211E+00 rms(broyden)= 0.24211E+00 rms(prec ) = 0.24830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 20.1465 2.1500 2.1500 1.9657 1.9657 1.5566 1.3158 1.3158 0.9652 0.9652 0.6511 0.6511 0.6874 0.6874 0.6311 0.6311 0.5348 0.1131 0.3715 0.2767 0.2767 0.3354 0.3081 0.2601 0.2502 0.2371 0.2113 0.2028 0.1850 0.1796 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83659948 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403880.01652277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59578602 PAW double counting = 61287.42053983 -59665.30673902 entropy T*S EENTRO = 0.01059427 eigenvalues EBANDS = -2379.81585347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87487391 eV energy without entropy = -413.88546818 energy(sigma->0) = -413.87840533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12560 total energy-change (2. order) :-0.5028008E+00 (-0.5021944E-02) number of electron 674.0000010 magnetization 1.2601714 augmentation part 200.1590314 magnetization 0.9490577 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.130455 electrons x Angstroem Tr[quadrupol] -14395.530834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000498 eV added-field ion interaction -1.511561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11873E+00 rms(broyden)= 0.11873E+00 rms(prec ) = 0.12376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 21.4781 2.2519 2.2519 1.9231 1.9231 1.4322 1.4322 1.4584 1.0515 1.0515 0.7581 0.7581 0.6469 0.6469 0.6419 0.6419 0.6235 0.4323 0.1131 0.3661 0.2767 0.2767 0.3125 0.2972 0.2534 0.2523 0.2366 0.2112 0.2028 0.1850 0.1796 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.14025560 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403849.41802129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84050533 PAW double counting = 61300.25379563 -59678.79847296 entropy T*S EENTRO = -0.00095012 eigenvalues EBANDS = -2411.79550869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.37767475 eV energy without entropy = -414.37672463 energy(sigma->0) = -414.37735805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11869 total energy-change (2. order) :-0.6230712E+00 (-0.2844795E-02) number of electron 674.0000010 magnetization 1.0743971 augmentation part 200.1937082 magnetization 1.1365515 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.082612 electrons x Angstroem Tr[quadrupol] -14394.647344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction -3.668523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11036E+00 rms(broyden)= 0.11036E+00 rms(prec ) = 0.11945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 21.6550 2.3639 2.3639 1.8723 1.8723 1.4709 1.4709 1.4327 1.0985 1.0985 0.7961 0.7961 0.6416 0.6416 0.6748 0.6300 0.6300 0.1131 0.4078 0.2767 0.2767 0.3758 0.3544 0.3189 0.2846 0.2560 0.2452 0.2370 0.2113 0.2028 0.1850 0.1796 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98359161 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403824.84968825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09343478 PAW double counting = 61300.86067016 -59679.64533874 entropy T*S EENTRO = -0.00159950 eigenvalues EBANDS = -2433.84253782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00074600 eV energy without entropy = -414.99914650 energy(sigma->0) = -415.00021283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11186 total energy-change (2. order) :-0.4018188E+00 (-0.1652480E-02) number of electron 674.0000010 magnetization 1.3684406 augmentation part 200.2013435 magnetization 1.4619820 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.058754 electrons x Angstroem Tr[quadrupol] -14394.204729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -3.310249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99058E-01 rms(broyden)= 0.99056E-01 rms(prec ) = 0.11025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 21.7985 2.4631 2.4631 1.8022 1.8022 1.5354 1.5354 1.3421 1.1451 1.1451 0.8484 0.8484 0.7248 0.6396 0.6396 0.6362 0.6362 0.5002 0.5002 0.1131 0.3686 0.2767 0.2767 0.3180 0.2983 0.2576 0.2503 0.2369 0.2113 0.2028 0.1796 0.1850 0.1947 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34196485 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403811.20123598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65778852 PAW double counting = 61308.41274328 -59687.25687282 entropy T*S EENTRO = -0.00210272 eigenvalues EBANDS = -2447.75557169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40256482 eV energy without entropy = -415.40046209 energy(sigma->0) = -415.40186391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11246 total energy-change (2. order) :-0.1594018E+00 (-0.1492081E-02) number of electron 674.0000010 magnetization 1.1407607 augmentation part 200.2001772 magnetization 1.1609095 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.048391 electrons x Angstroem Tr[quadrupol] -14393.800625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -3.015162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76507E-01 rms(broyden)= 0.76506E-01 rms(prec ) = 0.83968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 22.3665 2.5144 2.5144 1.7947 1.7947 1.5277 1.5277 1.4064 1.4064 0.9379 0.9379 0.7895 0.7895 0.7114 0.7114 0.6472 0.6472 0.5925 0.5096 0.1131 0.2767 0.2767 0.3615 0.3530 0.3132 0.2878 0.2541 0.2497 0.2367 0.2112 0.2028 0.1850 0.1796 0.1711 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.63708445 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403800.31398693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48990288 PAW double counting = 61315.63079971 -59694.46004425 entropy T*S EENTRO = -0.00249523 eigenvalues EBANDS = -2458.94394902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56196665 eV energy without entropy = -415.55947142 energy(sigma->0) = -415.56113491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11599 total energy-change (2. order) :-0.3384216E-01 (-0.1838335E-02) number of electron 674.0000010 magnetization 0.6300682 augmentation part 200.2004923 magnetization 0.6543571 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.047380 electrons x Angstroem Tr[quadrupol] -14393.269203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -2.810780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61847E-01 rms(broyden)= 0.61845E-01 rms(prec ) = 0.63991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 22.7356 2.4745 2.4745 1.8391 1.8391 1.9677 1.5664 1.3539 1.3539 0.9981 0.9981 0.7554 0.7554 0.7506 0.7506 0.6433 0.6433 0.5896 0.5896 0.4662 0.1131 0.3795 0.2767 0.2767 0.3314 0.3088 0.2836 0.2546 0.2488 0.2368 0.2112 0.2028 0.1850 0.1796 0.1705 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.84146857 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403784.66624701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44387926 PAW double counting = 61311.15173564 -59689.85704007 entropy T*S EENTRO = -0.00196890 eigenvalues EBANDS = -2474.90835806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.59580881 eV energy without entropy = -415.59383992 energy(sigma->0) = -415.59515252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11050 total energy-change (2. order) :-0.9826522E-01 (-0.8286321E-03) number of electron 674.0000010 magnetization 0.5604767 augmentation part 200.2025120 magnetization 0.6575643 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.043594 electrons x Angstroem Tr[quadrupol] -14392.937189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -2.586209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62854E-01 rms(broyden)= 0.62854E-01 rms(prec ) = 0.66566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 22.9160 2.8666 2.6921 2.6921 1.8768 1.8768 1.4137 1.4137 1.2660 1.0822 1.0822 0.8451 0.8451 0.6410 0.6410 0.6674 0.6674 0.6740 0.6740 0.5038 0.1131 0.3790 0.3790 0.2767 0.2767 0.3175 0.3059 0.2818 0.2537 0.2486 0.2368 0.2112 0.2028 0.1850 0.1796 0.1706 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06605019 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403774.08488034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33498388 PAW double counting = 61300.20986539 -59678.78289645 entropy T*S EENTRO = -0.00150903 eigenvalues EBANDS = -2485.83640943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69407403 eV energy without entropy = -415.69256501 energy(sigma->0) = -415.69357102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12314 total energy-change (2. order) :-0.8987878E-01 (-0.2349831E-02) number of electron 674.0000010 magnetization 0.5449185 augmentation part 200.1977219 magnetization 0.5981059 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.047738 electrons x Angstroem Tr[quadrupol] -14392.333628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction -2.832044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55062E-01 rms(broyden)= 0.55061E-01 rms(prec ) = 0.59718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 22.9702 3.9493 2.3826 2.3826 1.8495 1.8495 1.4985 1.4985 1.4955 1.1340 1.1340 0.8784 0.8784 0.7044 0.7044 0.6464 0.6464 0.6962 0.5988 0.5988 0.4680 0.1131 0.3882 0.3525 0.2767 0.2767 0.3127 0.3019 0.2771 0.2535 0.2484 0.2367 0.2112 0.2028 0.1850 0.1796 0.1706 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82020408 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403756.95856299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25069110 PAW double counting = 61289.83992194 -59668.17791756 entropy T*S EENTRO = -0.00073693 eigenvalues EBANDS = -2502.95827421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78395281 eV energy without entropy = -415.78321588 energy(sigma->0) = -415.78370717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11663 total energy-change (2. order) :-0.1193186E+00 (-0.9819780E-03) number of electron 674.0000010 magnetization 0.4561948 augmentation part 200.1960930 magnetization 0.4727798 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.061976 electrons x Angstroem Tr[quadrupol] -14391.927640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -3.306860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41604E-01 rms(broyden)= 0.41603E-01 rms(prec ) = 0.46920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 23.0639 5.0064 2.3855 2.3855 1.8097 1.8097 1.9026 1.3970 1.3970 0.9952 0.9952 0.9735 0.9735 0.8590 0.7818 0.7818 0.6449 0.6449 0.6268 0.6268 0.4834 0.4114 0.1131 0.3686 0.2767 0.2767 0.3296 0.3064 0.2930 0.2721 0.2537 0.2481 0.2367 0.2112 0.2028 0.1850 0.1796 0.1706 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34534253 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403745.05943591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10918858 PAW double counting = 61292.28566878 -59670.58413310 entropy T*S EENTRO = -0.00087530 eigenvalues EBANDS = -2514.39974879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90327144 eV energy without entropy = -415.90239615 energy(sigma->0) = -415.90297968 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11427 total energy-change (2. order) :-0.1308977E+00 (-0.6026806E-03) number of electron 674.0000010 magnetization 0.4514157 augmentation part 200.1940054 magnetization 0.4360822 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.074101 electrons x Angstroem Tr[quadrupol] -14391.650003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000161 eV added-field ion interaction -3.732730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30517E-01 rms(broyden)= 0.30516E-01 rms(prec ) = 0.37292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 23.0685 5.7814 2.5030 2.5030 1.8102 1.8102 1.8772 1.3749 1.3749 1.1580 1.0132 1.0132 0.8300 0.8300 0.8114 0.8114 0.6434 0.6434 0.6377 0.6377 0.4965 0.4965 0.1131 0.3816 0.3816 0.2767 0.2767 0.3248 0.3067 0.2894 0.2725 0.2534 0.2484 0.2367 0.2112 0.2028 0.1850 0.1796 0.1706 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91942388 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.51610502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95082376 PAW double counting = 61292.24946668 -59670.51668051 entropy T*S EENTRO = -0.00106478 eigenvalues EBANDS = -2522.52075487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03416910 eV energy without entropy = -416.03310432 energy(sigma->0) = -416.03381417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10791 total energy-change (2. order) :-0.3162618E-01 (-0.1826032E-03) number of electron 674.0000010 magnetization 0.4290520 augmentation part 200.1914418 magnetization 0.3901064 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.080907 electrons x Angstroem Tr[quadrupol] -14391.579307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -3.834187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26757E-01 rms(broyden)= 0.26757E-01 rms(prec ) = 0.31427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4357 23.0266 7.0587 2.5795 2.5795 1.8114 1.8114 1.8647 1.3742 1.3742 1.1504 1.1504 1.0126 1.0126 0.8176 0.8176 0.8121 0.6446 0.6446 0.6762 0.6762 0.5730 0.5730 0.4249 0.1131 0.3842 0.2767 0.2767 0.3443 0.3096 0.3020 0.2804 0.2028 0.2112 0.2367 0.2479 0.2558 0.2542 0.1850 0.1796 0.1706 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.81793597 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403734.17439650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91025440 PAW double counting = 61293.77419082 -59672.04171386 entropy T*S EENTRO = -0.00126254 eigenvalues EBANDS = -2524.75152534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06579528 eV energy without entropy = -416.06453274 energy(sigma->0) = -416.06537443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) :-0.5418034E-01 (-0.1953151E-03) number of electron 674.0000010 magnetization 0.2815047 augmentation part 200.1895778 magnetization 0.2209584 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.090624 electrons x Angstroem Tr[quadrupol] -14391.498845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction -4.024284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21973E-01 rms(broyden)= 0.21973E-01 rms(prec ) = 0.24392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 22.9904 9.6241 2.7610 2.7610 1.8169 1.8169 1.9301 1.3903 1.3903 1.4326 1.4326 1.0214 1.0214 0.8468 0.8468 0.7510 0.7075 0.7075 0.6444 0.6444 0.6118 0.6118 0.4800 0.1131 0.4001 0.3678 0.2767 0.2767 0.3283 0.3082 0.2970 0.2760 0.2028 0.2112 0.2367 0.2539 0.2482 0.2457 0.1850 0.1796 0.1706 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62779041 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403731.92008434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84714943 PAW double counting = 61299.29062596 -59677.59760089 entropy T*S EENTRO = -0.00152475 eigenvalues EBANDS = -2526.76705320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11997562 eV energy without entropy = -416.11845087 energy(sigma->0) = -416.11946737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.1201210E+00 (-0.1871475E-03) number of electron 674.0000010 magnetization 0.1354403 augmentation part 200.1916226 magnetization 0.0852233 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.104274 electrons x Angstroem Tr[quadrupol] -14391.422358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000318 eV added-field ion interaction -4.319337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15318E-01 rms(broyden)= 0.15318E-01 rms(prec ) = 0.17283E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 23.1403 10.5006 2.7575 2.7575 1.8155 1.8155 1.8230 1.8230 1.3925 1.3925 1.3160 1.0307 1.0307 0.8573 0.8573 0.7411 0.7241 0.7241 0.6442 0.6442 0.6244 0.6244 0.4998 0.4730 0.1131 0.3877 0.3632 0.2767 0.2767 0.3258 0.3055 0.2987 0.2756 0.2028 0.2112 0.2367 0.2536 0.2486 0.2441 0.1850 0.1796 0.1706 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.33265937 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403729.78872575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72377891 PAW double counting = 61302.96062474 -59681.30126827 entropy T*S EENTRO = -0.00162353 eigenvalues EBANDS = -2528.56626382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24009658 eV energy without entropy = -416.23847305 energy(sigma->0) = -416.23955540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.3052834E-01 (-0.3720351E-04) number of electron 674.0000010 magnetization 0.0285030 augmentation part 200.1931374 magnetization 0.0043822 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.109956 electrons x Angstroem Tr[quadrupol] -14391.420577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -4.554719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77314E-02 rms(broyden)= 0.77310E-02 rms(prec ) = 0.84210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 23.2315 10.9391 2.6586 2.6586 1.8117 1.8117 2.0833 2.0833 1.3889 1.3889 1.0475 1.0475 1.1243 0.8824 0.8824 0.8345 0.8345 0.6445 0.6445 0.7114 0.7114 0.6187 0.6187 0.4916 0.1131 0.3930 0.3701 0.2767 0.2767 0.3358 0.3140 0.3082 0.2926 0.2746 0.2028 0.2112 0.2367 0.2537 0.2485 0.2436 0.1850 0.1796 0.1706 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09724174 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403729.85417479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69694838 PAW double counting = 61301.35223152 -59679.68159758 entropy T*S EENTRO = -0.00158407 eigenvalues EBANDS = -2528.28041186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27062491 eV energy without entropy = -416.26904085 energy(sigma->0) = -416.27009689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.1074650E-01 (-0.2100314E-04) number of electron 674.0000010 magnetization -0.0008075 augmentation part 200.1928621 magnetization -0.0024046 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.116263 electrons x Angstroem Tr[quadrupol] -14391.446817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -4.815962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64590E-02 rms(broyden)= 0.64587E-02 rms(prec ) = 0.70187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 23.5078 11.0747 2.6593 1.9362 1.4946 1.4946 1.6810 1.6810 1.4519 1.4519 1.0119 1.0119 0.9490 0.7523 0.7523 0.6568 0.4800 0.4800 0.5600 0.5600 0.4237 0.4237 0.3542 0.3542 0.1679 0.1706 0.1796 0.1848 0.2035 0.2035 0.2085 0.3112 0.3056 0.3056 0.2948 0.2765 0.2539 0.2539 0.2453 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.83595767 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403730.97448442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69671635 PAW double counting = 61299.63893762 -59677.95291032 entropy T*S EENTRO = -0.00150067 eigenvalues EBANDS = -2526.92480940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28137142 eV energy without entropy = -416.27987075 energy(sigma->0) = -416.28087119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8970 total energy-change (2. order) :-0.4735791E-02 (-0.6469410E-05) number of electron 674.0000010 magnetization 0.0212867 augmentation part 200.1935434 magnetization 0.0284440 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.120181 electrons x Angstroem Tr[quadrupol] -14391.481044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction -4.619673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53261E-02 rms(broyden)= 0.53259E-02 rms(prec ) = 0.66466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5329 23.3386 11.6218 2.6981 2.2639 1.7717 1.7717 1.4805 1.4805 1.4781 1.4781 1.1161 1.1161 0.9697 0.7621 0.7621 0.7765 0.4835 0.4835 0.5831 0.5831 0.5675 0.4121 0.3659 0.3576 0.3388 0.1679 0.1706 0.1798 0.1847 0.2052 0.2052 0.2080 0.3082 0.3082 0.3010 0.2826 0.2732 0.2539 0.2539 0.2454 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03221917 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403731.53428994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69082469 PAW double counting = 61301.42441041 -59679.77323101 entropy T*S EENTRO = -0.00155107 eigenvalues EBANDS = -2526.52521122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28610721 eV energy without entropy = -416.28455614 energy(sigma->0) = -416.28559018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9218 total energy-change (2. order) :-0.6402884E-02 (-0.9126635E-05) number of electron 674.0000010 magnetization -0.0124890 augmentation part 200.1918233 magnetization -0.0123770 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.125563 electrons x Angstroem Tr[quadrupol] -14391.521611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -4.826571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32595E-02 rms(broyden)= 0.32592E-02 rms(prec ) = 0.35023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 23.3623 11.6776 2.7148 2.3343 1.8513 1.8513 1.4905 1.4905 1.4239 1.4239 1.4520 1.0629 1.0629 0.7695 0.7695 0.5115 0.5115 0.6892 0.6170 0.6170 0.5397 0.5397 0.4074 0.3622 0.3622 0.1685 0.1685 0.1709 0.1784 0.1855 0.2011 0.2099 0.3264 0.3062 0.3062 0.2999 0.2829 0.2732 0.2540 0.2387 0.2435 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.82528223 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403733.26674982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69508904 PAW double counting = 61301.41069616 -59679.76795812 entropy T*S EENTRO = -0.00158330 eigenvalues EBANDS = -2524.58800805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29251009 eV energy without entropy = -416.29092680 energy(sigma->0) = -416.29198233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8234 total energy-change (2. order) :-0.2242003E-02 (-0.3858409E-05) number of electron 674.0000010 magnetization -0.0246603 augmentation part 200.1919352 magnetization -0.0179115 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.130217 electrons x Angstroem Tr[quadrupol] -14391.568461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000496 eV added-field ion interaction -4.616945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26504E-02 rms(broyden)= 0.26501E-02 rms(prec ) = 0.29850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5183 23.3897 11.7237 2.8683 2.6123 1.4986 1.4986 1.8432 1.7465 1.7465 1.4467 1.4467 1.0669 1.0669 0.7706 0.7706 0.7300 0.7300 0.5110 0.5110 0.5851 0.5851 0.5426 0.4044 0.3706 0.3706 0.3711 0.1679 0.1706 0.1825 0.1825 0.1932 0.1932 0.2088 0.3169 0.3169 0.3073 0.2987 0.2835 0.2720 0.2514 0.2514 0.2403 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03487371 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403734.33568782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69785375 PAW double counting = 61300.29286728 -59678.65360621 entropy T*S EENTRO = -0.00159313 eigenvalues EBANDS = -2523.73018143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29475209 eV energy without entropy = -416.29315896 energy(sigma->0) = -416.29422105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7043 total energy-change (2. order) :-0.1175818E-02 (-0.1707234E-05) number of electron 674.0000010 magnetization -0.0102002 augmentation part 200.1921070 magnetization -0.0009157 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.133516 electrons x Angstroem Tr[quadrupol] -14391.608056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction -4.335535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25610E-02 rms(broyden)= 0.25608E-02 rms(prec ) = 0.28922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5110 23.3075 11.8449 3.2265 2.6042 1.5167 1.5167 1.7468 1.7468 1.7267 1.4165 1.4165 1.1858 1.1858 0.8578 0.8578 0.7482 0.7482 0.4817 0.4817 0.5944 0.5944 0.5728 0.5728 0.4074 0.3564 0.3564 0.3650 0.1679 0.1706 0.1824 0.1824 0.1934 0.1934 0.2090 0.3212 0.3082 0.3009 0.2835 0.2756 0.2727 0.2514 0.2514 0.2435 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31625838 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403735.13671562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69989261 PAW double counting = 61299.46712390 -59677.82851982 entropy T*S EENTRO = -0.00158613 eigenvalues EBANDS = -2523.21310300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29592791 eV energy without entropy = -416.29434178 energy(sigma->0) = -416.29539920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6633 total energy-change (2. order) :-0.7090415E-03 (-0.9806591E-06) number of electron 674.0000010 magnetization -0.0014124 augmentation part 200.1917524 magnetization 0.0040588 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.135330 electrons x Angstroem Tr[quadrupol] -14391.639495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000536 eV added-field ion interaction -3.990671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17774E-02 rms(broyden)= 0.17771E-02 rms(prec ) = 0.19405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 19.5314 11.6780 2.8110 2.7139 2.0985 1.6899 1.6899 1.4000 1.4000 1.0407 1.0407 1.0167 0.7935 0.7935 0.6882 0.5397 0.5397 0.6211 0.5675 0.5675 0.1081 0.4451 0.3945 0.3696 0.3696 0.1678 0.1704 0.1795 0.1853 0.3300 0.2100 0.3125 0.2952 0.2828 0.2763 0.2342 0.2594 0.2594 0.2436 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66110814 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403735.65359123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70171587 PAW double counting = 61299.08687097 -59677.44596132 entropy T*S EENTRO = -0.00159563 eigenvalues EBANDS = -2523.04590551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29663695 eV energy without entropy = -416.29504133 energy(sigma->0) = -416.29610508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6722 total energy-change (2. order) :-0.7843986E-03 (-0.8920759E-06) number of electron 674.0000010 magnetization 0.0036993 augmentation part 200.1913171 magnetization 0.0065903 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.137229 electrons x Angstroem Tr[quadrupol] -14391.712246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction -2.818355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11970E-02 rms(broyden)= 0.11966E-02 rms(prec ) = 0.12884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 19.7902 11.8266 3.0619 2.7044 2.2574 1.7538 1.7538 1.3800 1.3800 1.0619 1.0619 1.0907 0.8059 0.8059 0.6883 0.6883 0.5448 0.5448 0.6033 0.5035 0.5035 0.1063 0.4464 0.3802 0.3802 0.3473 0.1678 0.1703 0.1795 0.1853 0.2098 0.3146 0.3146 0.2308 0.2900 0.2799 0.2763 0.2609 0.2438 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83340883 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.19183427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70372211 PAW double counting = 61298.63052094 -59676.98616405 entropy T*S EENTRO = -0.00158484 eigenvalues EBANDS = -2523.68621183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29742135 eV energy without entropy = -416.29583651 energy(sigma->0) = -416.29689307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6580 total energy-change (2. order) :-0.5527829E-03 (-0.6180487E-06) number of electron 674.0000010 magnetization -0.0089682 augmentation part 200.1912380 magnetization -0.0076213 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.139712 electrons x Angstroem Tr[quadrupol] -14391.459548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000571 eV added-field ion interaction -7.871513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15320E-02 rms(broyden)= 0.15316E-02 rms(prec ) = 0.21254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 19.6992 11.8590 3.2173 2.6427 2.1975 1.9827 1.9827 1.2652 1.2652 1.3247 1.0694 1.0694 0.8267 0.8267 0.8187 0.7083 0.5360 0.5360 0.6111 0.5417 0.5417 0.0829 0.4450 0.3993 0.3786 0.3786 0.3417 0.1678 0.1703 0.1795 0.1852 0.2099 0.3125 0.3125 0.2307 0.2878 0.2786 0.2740 0.2607 0.2436 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.78023036 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.42346538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70429270 PAW double counting = 61298.32066794 -59676.67519464 entropy T*S EENTRO = -0.00158458 eigenvalues EBANDS = -2518.40364228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29797414 eV energy without entropy = -416.29638955 energy(sigma->0) = -416.29744594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6162 total energy-change (2. order) :-0.5723987E-03 (-0.4114622E-06) number of electron 674.0000010 magnetization -0.0081331 augmentation part 200.1913960 magnetization -0.0049338 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.141841 electrons x Angstroem Tr[quadrupol] -14391.330755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000589 eV added-field ion interaction -10.530662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15407E-02 rms(broyden)= 0.15404E-02 rms(prec ) = 0.21451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 19.9516 11.8824 3.4747 2.6447 2.0958 1.9115 1.9115 1.6037 1.3414 1.3414 1.0468 1.0468 0.8239 0.8239 0.8289 0.8289 0.5410 0.5410 0.5821 0.5821 0.5821 0.5821 0.0794 0.4312 0.3864 0.3825 0.1703 0.1678 0.1794 0.1852 0.2106 0.3278 0.3278 0.3137 0.3068 0.2281 0.2876 0.2797 0.2730 0.2606 0.2439 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.12106372 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.53977980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70399053 PAW double counting = 61298.11090998 -59676.46530176 entropy T*S EENTRO = -0.00157753 eigenvalues EBANDS = -2515.62857343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29854653 eV energy without entropy = -416.29696901 energy(sigma->0) = -416.29802069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4045 total energy-change (2. order) :-0.1686920E-03 (-0.1576164E-06) number of electron 674.0000010 magnetization -0.0055673 augmentation part 200.1914119 magnetization -0.0027481 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.142346 electrons x Angstroem Tr[quadrupol] -14391.288575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000593 eV added-field ion interaction -11.417562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85221E-03 rms(broyden)= 0.85165E-03 rms(prec ) = 0.10558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4444 19.9524 11.9108 3.6939 2.6412 2.1297 2.1297 1.6761 1.6761 1.4693 1.4693 1.0100 1.0100 0.8716 0.8716 0.8231 0.8231 0.5487 0.5487 0.5995 0.5995 0.5667 0.5667 0.0657 0.4586 0.4059 0.3966 0.3798 0.1703 0.1678 0.1795 0.1852 0.2105 0.2285 0.3320 0.3276 0.3135 0.3042 0.2883 0.2798 0.2607 0.2729 0.2437 0.2471 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.23416008 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.60818717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70402451 PAW double counting = 61298.14718612 -59676.50197255 entropy T*S EENTRO = -0.00157693 eigenvalues EBANDS = -2514.67307104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29871523 eV energy without entropy = -416.29713829 energy(sigma->0) = -416.29818958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5607 total energy-change (2. order) :-0.1323681E-03 (-0.2341080E-06) number of electron 674.0000010 magnetization -0.0111739 augmentation part 200.1914257 magnetization -0.0088726 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.142308 electrons x Angstroem Tr[quadrupol] -14391.289521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000592 eV added-field ion interaction -11.414504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84102E-03 rms(broyden)= 0.84040E-03 rms(prec ) = 0.11130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 12.1382 12.1382 3.7351 2.5881 2.1061 1.5009 1.5009 1.7200 1.3343 0.8990 0.8990 0.9859 0.9158 0.7908 0.6458 0.6458 0.6844 0.6163 0.6163 0.0405 0.5618 0.4707 0.4069 0.3822 0.1679 0.1702 0.1794 0.1852 0.3350 0.3350 0.3252 0.3140 0.3054 0.2324 0.2895 0.2756 0.2730 0.2485 0.2446 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.23721816 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.70337464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70423869 PAW double counting = 61298.21690237 -59676.57195838 entropy T*S EENTRO = -0.00157465 eigenvalues EBANDS = -2514.58102091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29884759 eV energy without entropy = -416.29727295 energy(sigma->0) = -416.29832271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3383 total energy-change (2. order) :-0.7744972E-04 (-0.5055925E-07) number of electron 674.0000010 magnetization -0.0076714 augmentation part 200.1914045 magnetization -0.0039347 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.142382 electrons x Angstroem Tr[quadrupol] -14391.288490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000593 eV added-field ion interaction -11.420466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69501E-03 rms(broyden)= 0.69435E-03 rms(prec ) = 0.73892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3045 12.2067 12.2067 3.8295 2.5881 2.0550 2.0550 1.4015 1.4015 1.3343 0.9489 0.9489 0.9946 0.9946 0.6291 0.6291 0.7383 0.7383 0.7072 0.5904 0.5904 0.0383 0.4871 0.4739 0.4051 0.3822 0.1853 0.1794 0.1678 0.1702 0.3308 0.3308 0.3206 0.3141 0.3034 0.2899 0.2327 0.2754 0.2733 0.2483 0.2448 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.23125593 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.75237136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70425701 PAW double counting = 61298.20688410 -59676.56186465 entropy T*S EENTRO = -0.00157657 eigenvalues EBANDS = -2514.52623126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29892504 eV energy without entropy = -416.29734848 energy(sigma->0) = -416.29839952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3295 total energy-change (2. order) :-0.6415814E-04 (-0.4388103E-07) number of electron 674.0000010 magnetization -0.0044722 augmentation part 200.1913837 magnetization -0.0017897 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.142170 electrons x Angstroem Tr[quadrupol] -14391.309034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000591 eV added-field ion interaction -10.979251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80398E-03 rms(broyden)= 0.80340E-03 rms(prec ) = 0.10625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 12.2812 12.2812 3.8193 2.5830 2.5830 2.0892 1.3190 1.3190 1.3445 1.1031 1.1031 1.0442 0.9095 0.9095 0.6169 0.6169 0.0429 0.7503 0.6576 0.6576 0.5855 0.5855 0.4614 0.4051 0.3838 0.1678 0.1794 0.1852 0.1703 0.3463 0.3306 0.3306 0.2313 0.2419 0.2447 0.2484 0.3161 0.3063 0.2976 0.2821 0.2704 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.67247235 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.79804700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70436597 PAW double counting = 61298.24908325 -59676.60395392 entropy T*S EENTRO = -0.00157714 eigenvalues EBANDS = -2514.92205447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29898920 eV energy without entropy = -416.29741206 energy(sigma->0) = -416.29846349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3231 total energy-change (2. order) :-0.4524923E-04 (-0.3886336E-07) number of electron 674.0000010 magnetization -0.0007576 augmentation part 200.1913647 magnetization 0.0010079 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.142012 electrons x Angstroem Tr[quadrupol] -14391.327682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000590 eV added-field ion interaction -10.543369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51500E-03 rms(broyden)= 0.51412E-03 rms(prec ) = 0.66273E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3044 12.4218 12.2621 3.8104 2.7070 2.7070 2.1191 1.4334 1.4334 1.3219 1.1048 1.1048 1.0821 0.6464 0.6464 0.7859 0.7859 0.7988 0.7681 0.7681 0.0347 0.6122 0.5437 0.5437 0.4638 0.4051 0.1678 0.1702 0.1794 0.1852 0.3820 0.2268 0.3383 0.3293 0.3293 0.2422 0.2448 0.2484 0.3154 0.2650 0.2782 0.2748 0.3054 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10835555 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.79610522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70431169 PAW double counting = 61298.26418756 -59676.61863988 entropy T*S EENTRO = -0.00157738 eigenvalues EBANDS = -2515.36028853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29903445 eV energy without entropy = -416.29745707 energy(sigma->0) = -416.29850866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3774 total energy-change (2. order) :-0.7537857E-04 (-0.6926016E-07) number of electron 674.0000010 magnetization -0.0007827 augmentation part 200.1913029 magnetization -0.0000975 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.141815 electrons x Angstroem Tr[quadrupol] -14391.367982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000588 eV added-field ion interaction -9.682501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34690E-03 rms(broyden)= 0.34559E-03 rms(prec ) = 0.46130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 13.7005 11.8838 3.8847 3.0645 2.6276 2.1943 1.5115 1.5115 1.3707 1.1842 1.1842 1.0979 0.8725 0.8725 0.8634 0.6273 0.6273 0.7164 0.7164 0.0323 0.6013 0.6013 0.6159 0.4680 0.4373 0.4076 0.3842 0.1678 0.1702 0.1794 0.1852 0.3314 0.3314 0.2252 0.3228 0.3146 0.3051 0.2954 0.2402 0.2448 0.2482 0.2554 0.2753 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96922557 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.82741157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70439461 PAW double counting = 61298.28893134 -59676.64318047 entropy T*S EENTRO = -0.00157848 eigenvalues EBANDS = -2516.19021258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29910983 eV energy without entropy = -416.29753135 energy(sigma->0) = -416.29858367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3463 total energy-change (2. order) :-0.1059524E-03 (-0.5738006E-07) number of electron 674.0000010 magnetization 0.0004153 augmentation part 200.1912809 magnetization 0.0008887 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.141684 electrons x Angstroem Tr[quadrupol] -14391.407994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000587 eV added-field ion interaction -8.828064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23029E-03 rms(broyden)= 0.22830E-03 rms(prec ) = 0.26811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1655 12.1976 4.6044 4.0043 3.4169 2.1457 2.0109 1.2980 1.2980 1.4413 1.3204 0.7899 0.7899 0.9762 0.9762 0.8930 0.0304 0.6441 0.6441 0.6082 0.5699 0.4406 0.4406 0.4567 0.4109 0.3735 0.1679 0.1702 0.1833 0.3391 0.3194 0.3138 0.3016 0.2296 0.2364 0.2396 0.2474 0.2557 0.2885 0.2767 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.82366363 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.85521727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70439316 PAW double counting = 61298.28986796 -59676.64415672 entropy T*S EENTRO = -0.00157930 eigenvalues EBANDS = -2517.01690900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29921578 eV energy without entropy = -416.29763648 energy(sigma->0) = -416.29868935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3125 total energy-change (2. order) :-0.6230356E-04 (-0.3341086E-07) number of electron 674.0000010 magnetization 0.0011280 augmentation part 200.1912472 magnetization 0.0012052 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.141604 electrons x Angstroem Tr[quadrupol] -14391.427443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000587 eV added-field ion interaction -8.400587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14128E-03 rms(broyden)= 0.13802E-03 rms(prec ) = 0.15058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 12.2184 4.7030 3.9766 3.4909 2.0952 1.9768 1.7795 1.2607 1.2607 1.2324 1.0387 1.0387 0.7448 0.7448 0.8834 0.8588 0.0324 0.6258 0.6044 0.5358 0.5358 0.4755 0.4215 0.4215 0.3999 0.3777 0.1679 0.1702 0.1836 0.2041 0.3332 0.2312 0.2383 0.3193 0.2475 0.2552 0.3054 0.2967 0.2889 0.2691 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25114089 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.86812828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70440979 PAW double counting = 61298.31633200 -59676.67070980 entropy T*S EENTRO = -0.00157889 eigenvalues EBANDS = -2517.43146555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29927809 eV energy without entropy = -416.29769920 energy(sigma->0) = -416.29875179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2745 total energy-change (2. order) :-0.3463132E-04 (-0.2009987E-07) number of electron 674.0000010 magnetization 0.0000225 augmentation part 200.1912329 magnetization -0.0000890 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.141497 electrons x Angstroem Tr[quadrupol] -14391.447600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000586 eV added-field ion interaction -7.972069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95737E-04 rms(broyden)= 0.90870E-04 rms(prec ) = 0.96615E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 12.2933 4.8591 3.9519 3.6345 2.1584 2.1584 2.0453 1.2454 1.2454 1.2294 1.2294 1.0885 0.7673 0.7673 0.8882 0.8783 0.0332 0.6660 0.6660 0.6114 0.6114 0.4341 0.4341 0.4659 0.1679 0.1702 0.1836 0.1949 0.4004 0.4004 0.3799 0.2307 0.2380 0.3304 0.2475 0.2551 0.2659 0.2766 0.2874 0.2954 0.3046 0.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.67965956 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.87311829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70442733 PAW double counting = 61298.32941869 -59676.68387663 entropy T*S EENTRO = -0.00157943 eigenvalues EBANDS = -2517.85496571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29931272 eV energy without entropy = -416.29773328 energy(sigma->0) = -416.29878624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2918 total energy-change (2. order) :-0.4227487E-04 (-0.2857330E-07) number of electron 674.0000010 magnetization -0.0007246 augmentation part 200.1912375 magnetization -0.0006012 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.141315 electrons x Angstroem Tr[quadrupol] -14391.467637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000584 eV added-field ion interaction -7.540203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14986E-03 rms(broyden)= 0.14680E-03 rms(prec ) = 0.19593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1731 12.2814 4.8604 4.0876 3.6310 2.4129 2.1754 2.0313 1.3389 1.3389 1.3047 1.3047 1.0109 0.7556 0.7556 0.9179 0.8790 0.7405 0.0347 0.6788 0.5971 0.5971 0.4768 0.4768 0.4354 0.4354 0.3984 0.1679 0.1702 0.1836 0.1949 0.3768 0.3508 0.2305 0.2384 0.2475 0.2552 0.2627 0.2769 0.2826 0.3258 0.2982 0.3046 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.11152761 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.86365552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70434449 PAW double counting = 61298.33113756 -59676.68568768 entropy T*S EENTRO = -0.00157871 eigenvalues EBANDS = -2518.29616450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29935499 eV energy without entropy = -416.29777628 energy(sigma->0) = -416.29882876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2855 total energy-change (2. order) :-0.2556569E-04 (-0.2524004E-07) number of electron 674.0000010 magnetization -0.0005868 augmentation part 200.1912462 magnetization -0.0003154 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.140925 electrons x Angstroem Tr[quadrupol] -14391.701540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000581 eV added-field ion interaction -2.894276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39094E-03 rms(broyden)= 0.38977E-03 rms(prec ) = 0.56524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 12.2816 5.0287 4.3209 3.7231 2.5317 2.1690 2.0360 1.3166 1.3166 1.3705 1.3705 1.1090 1.1090 0.7335 0.7335 0.9105 0.8309 0.0077 0.6122 0.6122 0.6181 0.6181 0.4557 0.4557 0.4528 0.3996 0.3996 0.3715 0.1679 0.1702 0.1836 0.1949 0.2229 0.3350 0.3271 0.2365 0.3099 0.3047 0.2929 0.2808 0.2767 0.2476 0.2593 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.75745735 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.86644323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70431864 PAW double counting = 61298.31662143 -59676.67119179 entropy T*S EENTRO = -0.00157847 eigenvalues EBANDS = -2522.93928623 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29938056 eV energy without entropy = -416.29780208 energy(sigma->0) = -416.29885440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2782 total energy-change (2. order) :-0.1343912E-04 (-0.1947080E-07) number of electron 674.0000010 magnetization 0.0007283 augmentation part 200.1912442 magnetization 0.0009239 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.141053 electrons x Angstroem Tr[quadrupol] -14391.786003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000582 eV added-field ion interaction -1.213508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80143E-04 rms(broyden)= 0.74201E-04 rms(prec ) = 0.82880E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 12.3968 6.5244 6.2757 3.6475 2.4905 1.9713 1.9713 1.3260 1.3260 1.0432 1.0095 1.0095 0.8640 0.8640 0.0235 0.6821 0.6821 0.6378 0.6274 0.6274 0.4961 0.4224 0.4224 0.4326 0.1702 0.1678 0.3904 0.1979 0.3654 0.2297 0.2419 0.2499 0.2593 0.3259 0.3259 0.2780 0.2839 0.2981 0.3066 0.3201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43822477 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.85733712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70426114 PAW double counting = 61298.30414287 -59676.65860296 entropy T*S EENTRO = -0.00157910 eigenvalues EBANDS = -2524.62922535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29939400 eV energy without entropy = -416.29781490 energy(sigma->0) = -416.29886763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2719 total energy-change (2. order) :-0.1262782E-04 (-0.1781004E-07) number of electron 674.0000010 magnetization 0.0000414 augmentation part 200.1912273 magnetization -0.0000919 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.141264 electrons x Angstroem Tr[quadrupol] -14391.806834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000584 eV added-field ion interaction -0.793848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31962E-03 rms(broyden)= 0.31818E-03 rms(prec ) = 0.46464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 12.4215 6.5817 6.5817 3.7023 2.5169 1.9745 1.9745 1.4410 1.2440 1.1927 1.1927 0.9292 0.9292 0.8846 0.6983 0.6983 0.0191 0.6099 0.6099 0.6070 0.6070 0.4297 0.4297 0.4432 0.1702 0.1678 0.3986 0.1976 0.3812 0.3459 0.3459 0.2158 0.3234 0.2416 0.2498 0.2537 0.3051 0.2971 0.2839 0.2839 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85788284 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.86279977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70428605 PAW double counting = 61298.31350298 -59676.66797115 entropy T*S EENTRO = -0.00158033 eigenvalues EBANDS = -2525.04344901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29940662 eV energy without entropy = -416.29782629 energy(sigma->0) = -416.29887985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) :-0.4571368E-05 (-0.4807661E-08) number of electron 674.0000010 magnetization 0.0000414 augmentation part 200.1912273 magnetization -0.0000919 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.141261 electrons x Angstroem Tr[quadrupol] -14391.806781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000584 eV added-field ion interaction -0.793831 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85789974 Ewald energy TEWEN = 353814.45008845 -Hartree energ DENC = -403736.86136504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70427044 PAW double counting = 61298.30834977 -59676.66280455 entropy T*S EENTRO = -0.00157999 eigenvalues EBANDS = -2525.04490332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29941120 eV energy without entropy = -416.29783121 energy(sigma->0) = -416.29888453 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.71784 E6 (eV) : -19.9425 E8 (eV) : -17.7754 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389287.78612388710.21559************ -360.52426 -193.01383 -39.27094 Hartree399568.22737399115.54308************ -263.31441 -167.23885 11.35309 E(xc) -2990.95266 -2991.21687 -3009.51881 -0.41507 -0.29501 -0.21206 Local ************************806971.20277 609.37112 356.29079 20.28485 n-local 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-.131E+02 0.381E-04 -.568E-04 0.283E-02 ----------------------------------------------------------------------------------------------- -.702E+02 -.556E+02 0.567E+01 0.853E-13 0.114E-12 0.180E-10 0.702E+02 0.556E+02 -.500E+01 0.255E-03 -.558E-03 -.673E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00210 6.36542 0.01814 0.001885 -0.000908 -0.008212 9.61886 8.76637 0.01597 0.002211 -0.001687 -0.004796 8.23243 6.36659 0.01685 0.001447 -0.000514 -0.009185 6.84465 8.76662 0.02527 0.000833 -0.001685 -0.006159 12.38747 3.96438 0.01959 0.002034 -0.000366 -0.006297 11.00385 1.56234 0.03027 0.001424 -0.000276 -0.003874 9.61791 3.96418 0.02021 0.001430 -0.000324 -0.008824 2.68878 1.56537 0.01947 0.001028 0.001024 -0.008673 15.16066 8.76612 0.03098 0.002055 -0.001054 -0.004407 13.77260 6.36713 0.01598 0.003044 -0.000825 -0.004958 12.38771 8.76581 0.02331 0.002352 -0.000820 -0.004650 5.45948 6.36630 0.01469 0.002091 0.000296 -0.007403 8.23121 1.56259 0.02562 0.001857 -0.000600 -0.006087 6.84683 3.96367 0.01816 0.001182 -0.000330 -0.012375 5.45997 1.56281 0.02339 0.001193 -0.000716 -0.009610 4.07346 3.96407 0.01340 0.000759 -0.000842 -0.011147 12.38803 7.16078 2.31583 0.001938 -0.000592 -0.007846 11.00326 4.75746 2.31470 0.000205 -0.000885 -0.011815 9.61830 7.16400 2.31150 -0.001491 -0.003268 -0.004520 13.77448 4.76009 2.30626 -0.000539 -0.000508 -0.007981 11.00338 9.56117 2.32204 0.001276 0.000853 -0.007769 4.07612 2.36111 2.31551 -0.002525 -0.000451 -0.011958 8.23381 9.56582 2.31256 -0.001393 -0.001475 -0.009554 12.39231 2.35780 2.32054 -0.006677 0.003266 -0.004084 8.23100 4.76028 2.30970 -0.001628 -0.000082 -0.008493 6.84356 7.16068 2.31286 0.001936 -0.000492 -0.004040 5.45808 4.75933 2.30405 -0.001500 -0.000658 -0.015512 15.16063 7.15889 2.31635 0.000675 0.000596 -0.003892 9.61866 2.35622 2.32060 -0.000380 0.002399 -0.008418 13.77376 9.56040 2.32551 0.001796 -0.000140 -0.006607 6.84541 2.35878 2.31827 0.001510 0.000818 -0.011179 16.54711 9.55456 2.33371 -0.001146 -0.000656 -0.006229 5.45954 3.15136 4.56637 -0.000007 -0.000592 -0.012848 4.06863 5.55286 4.55349 -0.000250 -0.000381 -0.002036 2.68242 3.15209 4.57030 -0.007578 -0.001282 -0.014073 12.38366 5.55090 4.56560 -0.001454 0.001383 -0.008834 6.84647 0.75616 4.58387 -0.001684 0.000408 -0.010400 11.00231 7.95652 4.57741 -0.001710 -0.002021 -0.009398 4.07237 0.75769 4.57859 -0.002534 -0.003758 -0.011846 13.77344 7.96132 4.57570 -0.000661 -0.000952 -0.006066 9.62031 5.55285 4.56268 -0.015804 0.007280 0.012492 8.23887 3.15140 4.56774 -0.000369 0.002583 -0.011078 6.84345 5.55513 4.55501 0.005225 0.007872 0.010074 11.00340 3.14767 4.57715 -0.006792 0.005047 -0.002773 8.23092 7.96943 4.55992 0.000431 -0.025738 0.023079 1.29920 0.75419 4.58319 -0.000860 -0.002396 -0.010771 5.45884 7.94883 4.59087 -0.000304 -0.001215 -0.003968 9.61796 0.75230 4.58831 0.001491 -0.001361 -0.008241 6.84559 3.93531 6.83432 -0.010782 0.002578 -0.024259 5.45609 1.54317 6.88051 0.000115 -0.001279 -0.011209 4.05306 3.93543 6.83529 -0.004080 -0.009325 -0.020722 8.23065 1.54792 6.88586 -0.000148 -0.002866 -0.025950 5.45213 6.34482 6.85342 0.006802 -0.000015 -0.010288 15.15284 8.75366 6.88923 -0.000958 -0.003017 -0.005765 13.75184 6.35773 6.84017 0.000538 -0.003569 -0.003840 12.38337 8.75523 6.88282 -0.001069 -0.001832 -0.007692 2.67938 1.54395 6.88009 -0.001552 -0.000737 -0.013117 12.37766 3.94910 6.87321 -0.000496 0.000013 -0.007138 10.99787 1.54913 6.88699 -0.006019 0.001944 -0.008285 9.61994 3.94776 6.87378 0.021929 -0.002489 -0.076670 9.61556 8.75608 6.87554 -0.010590 -0.015714 -0.011175 8.24391 6.36555 6.82977 -0.011318 0.040685 -0.058875 6.84577 8.75505 6.88065 0.004470 -0.017065 -0.010598 11.00029 6.35290 6.87355 -0.014205 -0.004772 -0.001716 8.27189 3.72203 9.72607 0.345821 -1.082884 -0.123690 8.28735 5.44968 8.82868 0.767706 0.780642 -0.020512 5.54402 4.89700 9.60246 0.114876 0.061253 0.029144 4.68969 6.19510 9.59956 -0.080393 0.085599 0.132601 7.68894 5.01288 9.48063 -1.259367 -0.037575 0.583861 4.73301 5.29761 9.22571 -0.070876 0.071068 0.020656 8.50399 3.28805 10.67758 -0.082856 -0.172076 0.327382 6.39651 4.38673 11.57401 0.574307 -0.056355 0.089429 7.82000 4.57863 11.31034 -0.267879 0.393809 -0.428335 ----------------------------------------------------------------------------------- total drift: -0.000293 -0.000129 -0.006139 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.0172495524 eV energy without entropy= -454.0156695667 energy(sigma->0) = -454.01672289 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 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 7.837 23 0.365 0.273 7.198 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 7.837 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 0.365 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 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 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.837 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.215 7.215 7.802 50 0.375 0.214 7.205 7.793 51 0.368 0.213 7.211 7.791 52 0.375 0.215 7.203 7.793 53 0.362 0.215 7.206 7.784 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 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 0.216 7.209 7.801 61 0.376 0.216 7.202 7.793 62 0.382 0.225 7.216 7.823 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.794 65 1.076 0.812 0.388 2.276 66 1.155 0.694 0.346 2.195 67 1.160 0.643 0.351 2.154 68 1.180 0.630 0.353 2.164 69 0.151 0.632 0.000 0.783 70 0.147 0.639 0.000 0.787 71 0.152 0.630 0.000 0.782 72 0.154 0.623 0.000 0.778 73 0.529 0.671 0.090 1.290 -------------------------------------------------- tot 29.39 21.59 462.38 513.36 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): 6051.567 User time (sec): 4687.802 System time (sec): 1363.765 Elapsed time (sec): 6053.970 Maximum memory used (kb): 212028. Average memory used (kb): N/A Minor page faults: 222541 Major page faults: 0 Voluntary context switches: 3474