vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:15:54 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 2.81 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 26 2.80 19 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 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 24 2.77 18 2.77 27 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 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 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 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 46 2.77 18 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 20 2.77 40 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 49 2.78 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 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 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.77 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 43 2.78 33 2.78 49 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 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 0.236- 52 2.76 50 2.77 60 2.77 33 2.78 42 2.78 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 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.236- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.78 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 63 2.78 49 2.78 51 2.78 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 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- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 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 2.81 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.77 52 2.77 49 2.77 64 2.77 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.20 61 2.75 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.561 0.383 0.336- 71 1.05 69 1.57 73 1.86 66 2.02 66 0.460 0.571 0.304- 69 1.02 65 2.02 62 2.20 67 0.247 0.509 0.329- 70 0.99 68 1.54 68 0.103 0.643 0.329- 70 0.98 67 1.54 69 0.423 0.522 0.325- 66 1.02 65 1.57 70 0.150 0.547 0.318- 68 0.98 67 0.99 71 0.599 0.339 0.368- 65 1.05 72 0.346 0.463 0.398- 73 0.466 0.478 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) 0.660856220 0.663003140 0.000666110 0.411094620 0.913027770 0.000553120 0.410987690 0.663109830 0.000601850 0.160819640 0.913083330 0.000863210 0.910869910 0.412903740 0.000712100 0.911177410 0.162727180 0.001045280 0.661064710 0.412888850 0.000725960 0.160991450 0.163088050 0.000719700 0.910909840 0.913009020 0.001046030 0.910643270 0.663154950 0.000552720 0.660836470 0.912969840 0.000793350 0.160877040 0.663047120 0.000514860 0.661051050 0.162739230 0.000899200 0.411135940 0.412817130 0.000666340 0.411092680 0.162791800 0.000863540 0.160998510 0.412860420 0.000531790 0.744448450 0.745834840 0.079747800 0.744735470 0.495534270 0.079713890 0.494455100 0.746173820 0.079626460 0.994528760 0.495808850 0.079444100 0.494601580 0.995787300 0.079962810 0.244785860 0.245970650 0.079802430 0.244595160 0.996324870 0.079632540 0.995049950 0.245654440 0.079942900 0.494617290 0.495806260 0.079532500 0.244402420 0.745878640 0.079597410 0.244533080 0.495711510 0.079369030 0.994608910 0.745642330 0.079709440 0.744920720 0.245406130 0.079884810 0.744466720 0.995763560 0.080055900 0.494615200 0.245718680 0.079881720 0.994929680 0.995218950 0.080318430 0.328365090 0.328459390 0.157359240 0.077876680 0.578444590 0.156738970 0.078003410 0.328433170 0.157475830 0.827951300 0.578173820 0.157218710 0.578116230 0.078838100 0.157842710 0.578019800 0.828774160 0.157620020 0.327901680 0.078995920 0.157678080 0.827760430 0.829227230 0.157508410 0.578542090 0.578474360 0.157149800 0.579007950 0.328317880 0.157300340 0.328201930 0.578644720 0.156824930 0.828692390 0.327858460 0.157578590 0.327471490 0.829982140 0.157057020 0.078007490 0.078676700 0.157805360 0.078358450 0.828167790 0.157923820 0.828337150 0.078455470 0.157964050 0.412551700 0.410306620 0.235545720 0.411712670 0.160990020 0.236932470 0.160533370 0.410497300 0.235501660 0.661756140 0.161364640 0.237052520 0.161366360 0.661263090 0.235645710 0.910974660 0.911811460 0.237162620 0.909383990 0.662406670 0.235485760 0.661071240 0.911986110 0.236976780 0.161287380 0.161005870 0.236936370 0.910764100 0.411453360 0.236668050 0.911318990 0.161441110 0.237146420 0.662280470 0.411184700 0.236482920 0.411337880 0.912045880 0.236734220 0.411851600 0.663335000 0.235096990 0.161585050 0.911998550 0.236859950 0.661400530 0.661811580 0.236649880 0.560569650 0.382734690 0.335772450 0.460302570 0.570869300 0.304362870 0.246548650 0.509259440 0.329277330 0.102956150 0.642754920 0.328982490 0.422981080 0.522299390 0.324984820 0.150477480 0.546604390 0.317986060 0.599444560 0.338976100 0.368216980 0.345738950 0.462851340 0.397683760 0.465654530 0.477687530 0.388613380 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) 0.66085622 0.66300314 0.00066611 0.41109462 0.91302777 0.00055312 0.41098769 0.66310983 0.00060185 0.16081964 0.91308333 0.00086321 0.91086991 0.41290374 0.00071210 0.91117741 0.16272718 0.00104528 0.66106471 0.41288885 0.00072596 0.16099145 0.16308805 0.00071970 0.91090984 0.91300902 0.00104603 0.91064327 0.66315495 0.00055272 0.66083647 0.91296984 0.00079335 0.16087704 0.66304712 0.00051486 0.66105105 0.16273923 0.00089920 0.41113594 0.41281713 0.00066634 0.41109268 0.16279180 0.00086354 0.16099851 0.41286042 0.00053179 0.74444845 0.74583484 0.07974780 0.74473547 0.49553427 0.07971389 0.49445510 0.74617382 0.07962646 0.99452876 0.49580885 0.07944410 0.49460158 0.99578730 0.07996281 0.24478586 0.24597065 0.07980243 0.24459516 0.99632487 0.07963254 0.99504995 0.24565444 0.07994290 0.49461729 0.49580626 0.07953250 0.24440242 0.74587864 0.07959741 0.24453308 0.49571151 0.07936903 0.99460891 0.74564233 0.07970944 0.74492072 0.24540613 0.07988481 0.74446672 0.99576356 0.08005590 0.49461520 0.24571868 0.07988172 0.99492968 0.99521895 0.08031843 0.32836509 0.32845939 0.15735924 0.07787668 0.57844459 0.15673897 0.07800341 0.32843317 0.15747583 0.82795130 0.57817382 0.15721871 0.57811623 0.07883810 0.15784271 0.57801980 0.82877416 0.15762002 0.32790168 0.07899592 0.15767808 0.82776043 0.82922723 0.15750841 0.57854209 0.57847436 0.15714980 0.57900795 0.32831788 0.15730034 0.32820193 0.57864472 0.15682493 0.82869239 0.32785846 0.15757859 0.32747149 0.82998214 0.15705702 0.07800749 0.07867670 0.15780536 0.07835845 0.82816779 0.15792382 0.82833715 0.07845547 0.15796405 0.41255170 0.41030662 0.23554572 0.41171267 0.16099002 0.23693247 0.16053337 0.41049730 0.23550166 0.66175614 0.16136464 0.23705252 0.16136636 0.66126309 0.23564571 0.91097466 0.91181146 0.23716262 0.90938399 0.66240667 0.23548576 0.66107124 0.91198611 0.23697678 0.16128738 0.16100587 0.23693637 0.91076410 0.41145336 0.23666805 0.91131899 0.16144111 0.23714642 0.66228047 0.41118470 0.23648292 0.41133788 0.91204588 0.23673422 0.41185160 0.66333500 0.23509699 0.16158505 0.91199855 0.23685995 0.66140053 0.66181158 0.23664988 0.56056965 0.38273469 0.33577245 0.46030257 0.57086930 0.30436287 0.24654865 0.50925944 0.32927733 0.10295615 0.64275492 0.32898249 0.42298108 0.52229939 0.32498482 0.15047748 0.54660439 0.31798606 0.59944456 0.33897610 0.36821698 0.34573895 0.46285134 0.39768376 0.46565453 0.47768753 0.38861338 position of ions in cartesian coordinates (Angst): 11.00217026 6.36584873 0.01935210 9.61908746 8.76646929 0.01606947 8.23249456 6.36687312 0.01748519 6.84462205 8.76700276 0.02507833 12.38763347 3.96451026 0.02068822 11.00420167 1.56243093 0.03036791 9.61798593 3.96436729 0.02109089 2.68896623 1.56589584 0.02090902 15.16038433 8.76628927 0.03038969 13.77237558 6.36730634 0.01605785 12.38762897 8.76591308 0.02304873 5.45919543 6.36627100 0.01495792 8.23114280 1.56254663 0.02612393 6.84665335 3.96367867 0.01935878 5.46017104 1.56305138 0.02508792 4.07364492 3.96409432 0.01544978 12.38812217 7.16116030 2.31686596 11.00377587 4.75789029 2.31588079 9.61835029 7.16441503 2.31334074 13.77473094 4.76052668 2.30804274 11.00369392 9.56108793 2.32311252 4.07744186 2.36169613 2.31845309 8.23487801 9.56624943 2.31351738 12.39379109 2.35866003 2.32253408 8.23224865 4.76050181 2.31061097 6.84440519 7.16158085 2.31249676 5.45906506 4.75959207 2.30586177 15.16055874 7.15931191 2.31575151 9.61925711 2.35627587 2.32084643 13.77379187 9.56085999 2.32581700 6.84587771 2.35927683 2.32075666 16.54763037 9.55563089 2.33344413 5.46134847 3.15371476 4.57166550 4.06998901 5.55395674 4.55364516 2.68546848 3.15346301 4.57505272 12.38448950 5.55135693 4.56758277 6.84655119 0.75696688 4.58571147 11.00271445 7.95750520 4.57924179 4.07332264 0.75848220 4.58092857 13.77407514 7.96185537 4.57599925 9.62098083 5.55424258 4.56558076 8.23941606 3.15235605 4.56995431 6.84642917 5.55587830 4.55614251 11.00509544 3.14794491 4.57803815 8.23160704 7.96910366 4.56288528 1.30100144 0.75541719 4.58462636 5.45965820 7.95168311 4.58806791 9.61860415 0.75329304 4.58923669 6.84843285 3.93957391 6.84317134 5.45705673 1.54575152 6.88345978 4.05538813 3.94140474 6.84189130 8.23134009 1.54934845 6.88694752 5.45473080 6.34914158 6.84607630 15.15446437 8.75479085 6.89014619 13.75426602 6.36012170 6.84142936 12.38477858 8.75646776 6.88474709 2.68070472 1.54590371 6.88357308 12.37842026 3.95058438 6.87577774 10.99864209 1.55008268 6.88967554 9.62201807 3.94800483 6.87039927 9.61634140 8.75704164 6.87770014 8.24332086 6.36903509 6.83013466 6.84709465 8.75658720 6.88135290 11.00159962 6.35440792 6.87524986 8.33664931 3.67484103 9.75499962 8.26791296 5.48122232 8.84247555 5.55651374 4.88967301 9.56630071 4.70454360 6.17143471 9.55773490 7.58488855 5.01487656 9.44159294 4.69840222 5.24824190 9.23826208 8.52507799 3.25469134 10.69759147 6.39896563 4.44408395 11.55367251 7.81070120 4.58653417 11.29015609 -------------------------------------------------------------------------------------------------------- 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 4617 (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) : 0.4226312E+04 (-0.2538456E+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] -14385.319043 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 = 1353.65846971 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404337.87426555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75046150 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00173520 eigenvalues EBANDS = 2476.43768928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.31208343 eV energy without entropy = 4226.31381862 energy(sigma->0) = 4226.31266182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329299E+04 (-0.3926482E+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] -14385.319043 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 = 1353.65846971 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404337.87426555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75046150 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00018594 eigenvalues EBANDS = -1852.86273903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.98642375 eV energy without entropy = -102.98660969 energy(sigma->0) = -102.98648573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3227304E+03 (-0.3022225E+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] -14385.319043 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 = 1353.65846971 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404337.87426555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75046150 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00779228 eigenvalues EBANDS = -2175.60071639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.71679477 eV energy without entropy = -425.72458705 energy(sigma->0) = -425.71939220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8533705E+01 (-0.8424274E+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] -14385.319043 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 = 1353.65846971 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404337.87426555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75046150 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00948771 eigenvalues EBANDS = -2184.13611729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.25050023 eV energy without entropy = -434.25998794 energy(sigma->0) = -434.25366280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.2920087E+00 (-0.2911973E+00) number of electron 674.0000009 magnetization 69.7868112 augmentation part 188.6592353 magnetization 54.5926471 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14385.319043 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) = 0.98569E+01 rms(broyden)= 0.98566E+01 rms(prec ) = 0.99261E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846971 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404337.87426555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75046150 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00965049 eigenvalues EBANDS = -2184.42828873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54250890 eV energy without entropy = -434.55215939 energy(sigma->0) = -434.54572573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9678 total energy-change (2. order) : 0.5647665E+02 (-0.1145586E+02) number of electron 674.0000010 magnetization 66.6075264 augmentation part 198.5124128 magnetization 48.0221285 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.140571 electrons x Angstroem Tr[quadrupol] -14376.283442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000578 eV added-field ion interaction 1.205206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67920E+01 rms(broyden)= 0.67918E+01 rms(prec ) = 0.70172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0439 1.0439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85694307 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403611.26937803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.80101857 PAW double counting = 51984.29609008 -50275.46450008 entropy T*S EENTRO = 0.00163058 eigenvalues EBANDS = -2773.77720780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.06586362 eV energy without entropy = -378.06749420 energy(sigma->0) = -378.06640715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10109 total energy-change (2. order) :-0.1553334E+03 (-0.1851457E+02) number of electron 674.0000009 magnetization 63.8807070 augmentation part 193.0783479 magnetization 51.3722666 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.609233 electrons x Angstroem Tr[quadrupol] -14396.967973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.199170 eV added-field ion interaction -45.725423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95687E+01 rms(broyden)= 0.95684E+01 rms(prec ) = 0.11254E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8470 1.3699 0.3240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.72772181 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404391.33431837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.19695229 PAW double counting = 56837.89485405 -55173.16747681 entropy T*S EENTRO = -0.01618544 eigenvalues EBANDS = -2044.19034848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -533.39926097 eV energy without entropy = -533.38307553 energy(sigma->0) = -533.39386582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.6468059E+02 (-0.8896429E+01) number of electron 674.0000010 magnetization 62.3822278 augmentation part 198.6032822 magnetization 49.3623308 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.575277 electrons x Angstroem Tr[quadrupol] -14392.222311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.194020 eV added-field ion interaction 75.864877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73605E+01 rms(broyden)= 0.73599E+01 rms(prec ) = 0.93210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7752 1.6328 0.4691 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.32317200 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403907.19241529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.95670750 PAW double counting = 59772.61524026 -58141.44756608 entropy T*S EENTRO = -0.00374184 eigenvalues EBANDS = -2555.45961227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -468.71867575 eV energy without entropy = -468.71493391 energy(sigma->0) = -468.71742847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.3746083E+02 (-0.4320689E+01) number of electron 674.0000009 magnetization 60.1388679 augmentation part 201.0309875 magnetization 50.1606859 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.822271 electrons x Angstroem Tr[quadrupol] -14379.299027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.097146 eV added-field ion interaction -48.245190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61156E+01 rms(broyden)= 0.61152E+01 rms(prec ) = 0.84907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 2.0086 0.7286 0.3043 0.1306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.30997916 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403662.24083730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85020760 PAW double counting = 60802.35746379 -59182.58350205 entropy T*S EENTRO = 0.00473012 eigenvalues EBANDS = -2628.44542456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.25784325 eV energy without entropy = -431.26257337 energy(sigma->0) = -431.25941996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) : 0.3059620E+02 (-0.4558335E+01) number of electron 674.0000010 magnetization 57.9368395 augmentation part 201.1031949 magnetization 40.5308354 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.256466 electrons x Angstroem Tr[quadrupol] -14392.297945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.046185 eV added-field ion interaction 40.762927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46988E+01 rms(broyden)= 0.46985E+01 rms(prec ) = 0.57146E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7545 2.2449 0.8045 0.3501 0.2632 0.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.36905709 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403898.04606199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.58466471 PAW double counting = 61682.75216738 -60069.69693465 entropy T*S EENTRO = 0.00480742 eigenvalues EBANDS = -2445.11888288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.66164293 eV energy without entropy = -400.66645036 energy(sigma->0) = -400.66324541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9615 total energy-change (2. order) : 0.2257230E+02 (-0.8316280E+00) number of electron 674.0000010 magnetization 56.9951219 augmentation part 200.9054264 magnetization 41.9090910 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.209159 electrons x Angstroem Tr[quadrupol] -14391.892221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001280 eV added-field ion interaction 3.041358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29770E+01 rms(broyden)= 0.29769E+01 rms(prec ) = 0.33992E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.9328 0.8191 0.8191 0.2804 0.2804 0.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.69239245 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403975.25606636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.55602409 PAW double counting = 62243.96533496 -60633.89598090 entropy T*S EENTRO = 0.01222714 eigenvalues EBANDS = -2305.65281659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.08934523 eV energy without entropy = -378.10157237 energy(sigma->0) = -378.09342095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) : 0.3380602E+01 (-0.5894215E+00) number of electron 674.0000010 magnetization 55.9438001 augmentation part 200.9717895 magnetization 40.7523505 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.140299 electrons x Angstroem Tr[quadrupol] -14390.004493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000576 eV added-field ion interaction 0.365676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23009E+01 rms(broyden)= 0.23008E+01 rms(prec ) = 0.27451E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6672 1.8211 0.9168 0.9168 0.3705 0.2663 0.2663 0.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01741499 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403942.32787852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.87231269 PAW double counting = 61568.79582211 -59949.11928296 entropy T*S EENTRO = -0.00857204 eigenvalues EBANDS = -2343.42809909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.70874282 eV energy without entropy = -374.70017079 energy(sigma->0) = -374.70588548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.6088030E+00 (-0.2720437E+00) number of electron 674.0000010 magnetization 54.6580391 augmentation part 200.7845680 magnetization 38.6354842 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.055237 electrons x Angstroem Tr[quadrupol] -14389.231568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction -0.473581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14018E+01 rms(broyden)= 0.14017E+01 rms(prec ) = 0.14925E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6557 1.9300 0.9225 0.9225 0.6069 0.2736 0.2736 0.1129 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.17864455 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403933.61686734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.84799457 PAW double counting = 61469.36348596 -59847.46686455 entropy T*S EENTRO = -0.00006251 eigenvalues EBANDS = -2350.89581047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.09993979 eV energy without entropy = -374.09987729 energy(sigma->0) = -374.09991896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) :-0.2526669E+01 (-0.1165732E+00) number of electron 674.0000010 magnetization 53.1682226 augmentation part 200.8152426 magnetization 37.1081929 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.273364 electrons x Angstroem Tr[quadrupol] -14389.202651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002186 eV added-field ion interaction -3.159331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12032E+01 rms(broyden)= 0.12031E+01 rms(prec ) = 0.13133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6300 1.9790 0.9464 0.9464 0.5902 0.1129 0.3051 0.3051 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49079715 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403937.84156282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37125046 PAW double counting = 61648.61249216 -60028.34327776 entropy T*S EENTRO = -0.01734682 eigenvalues EBANDS = -2342.38850080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.62660845 eV energy without entropy = -376.60926163 energy(sigma->0) = -376.62082617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10367 total energy-change (2. order) :-0.4516180E+01 (-0.9915812E-01) number of electron 674.0000010 magnetization 50.6065286 augmentation part 200.7865303 magnetization 34.2715805 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.319552 electrons x Angstroem Tr[quadrupol] -14389.637687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002987 eV added-field ion interaction -2.739726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11703E+01 rms(broyden)= 0.11703E+01 rms(prec ) = 0.13499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6697 2.0243 1.0706 1.0706 0.6245 0.6245 0.4206 0.2725 0.2725 0.1129 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.90960138 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403952.58996434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44384537 PAW double counting = 61739.42898337 -60119.79635264 entropy T*S EENTRO = -0.00111637 eigenvalues EBANDS = -2329.02732487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.14278814 eV energy without entropy = -381.14167176 energy(sigma->0) = -381.14241601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11571 total energy-change (2. order) :-0.6024040E+01 (-0.2686770E+00) number of electron 674.0000010 magnetization 47.5164426 augmentation part 200.4971986 magnetization 31.9656897 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.185944 electrons x Angstroem Tr[quadrupol] -14390.601677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001011 eV added-field ion interaction -2.148997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10280E+01 rms(broyden)= 0.10280E+01 rms(prec ) = 0.10897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7387 2.1406 1.3895 1.3895 0.9709 0.5651 0.5651 0.1129 0.2770 0.2770 0.2308 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50230658 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403990.90496938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.87772380 PAW double counting = 61732.43043606 -60112.01187850 entropy T*S EENTRO = 0.00236008 eigenvalues EBANDS = -2294.55234652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.16682791 eV energy without entropy = -387.16918799 energy(sigma->0) = -387.16761460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11354 total energy-change (2. order) :-0.5446001E+01 (-0.1868238E+00) number of electron 674.0000010 magnetization 46.0864299 augmentation part 200.2533719 magnetization 31.3132371 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.084775 electrons x Angstroem Tr[quadrupol] -14391.498108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000210 eV added-field ion interaction -0.979768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88122E+00 rms(broyden)= 0.88119E+00 rms(prec ) = 0.92873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 2.1865 1.4138 1.4138 1.0480 0.5208 0.5208 0.4184 0.1129 0.2742 0.2742 0.2403 0.2025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67233619 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404026.16904843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.56100623 PAW double counting = 61674.98355390 -60053.38126914 entropy T*S EENTRO = -0.00158713 eigenvalues EBANDS = -2263.76736053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.61282894 eV energy without entropy = -392.61124181 energy(sigma->0) = -392.61229990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) :-0.1032370E+01 (-0.3227306E-01) number of electron 674.0000010 magnetization 43.7587275 augmentation part 200.2052129 magnetization 29.2137776 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.127076 electrons x Angstroem Tr[quadrupol] -14391.594517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000472 eV added-field ion interaction -1.468653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74777E+00 rms(broyden)= 0.74776E+00 rms(prec ) = 0.78034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7221 2.1252 1.6106 1.1764 1.1764 0.6779 0.6779 0.5562 0.1129 0.2747 0.2747 0.2948 0.2270 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18318964 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404031.85154983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.06424354 PAW double counting = 61635.60093071 -60013.46389756 entropy T*S EENTRO = -0.00147749 eigenvalues EBANDS = -2258.66617751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.64519853 eV energy without entropy = -393.64372104 energy(sigma->0) = -393.64470603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11175 total energy-change (2. order) :-0.2702264E+01 (-0.6326501E-01) number of electron 674.0000010 magnetization 41.4971124 augmentation part 200.1806492 magnetization 27.6630111 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.177318 electrons x Angstroem Tr[quadrupol] -14391.779633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000920 eV added-field ion interaction -0.991209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66987E+00 rms(broyden)= 0.66986E+00 rms(prec ) = 0.71405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 2.1278 2.1278 1.0092 1.0092 0.8090 0.8090 0.5366 0.4038 0.1129 0.2768 0.2768 0.2514 0.2033 0.2253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66018573 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404035.12569827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.41092649 PAW double counting = 61535.89810399 -59912.52135447 entropy T*S EENTRO = -0.00332871 eigenvalues EBANDS = -2258.15583691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.34746217 eV energy without entropy = -396.34413346 energy(sigma->0) = -396.34635260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11442 total energy-change (2. order) :-0.2504264E+01 (-0.5433354E-01) number of electron 674.0000010 magnetization 40.7252698 augmentation part 200.1576557 magnetization 27.7411270 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.221609 electrons x Angstroem Tr[quadrupol] -14391.746012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction -7.850756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60602E+00 rms(broyden)= 0.60601E+00 rms(prec ) = 0.64003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7020 2.1386 2.1386 1.0104 1.0104 0.8563 0.8563 0.4773 0.4773 0.1129 0.2790 0.2790 0.2446 0.2446 0.2108 0.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.80012151 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404039.60143730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.68019492 PAW double counting = 61461.59172999 -59837.27723132 entropy T*S EENTRO = -0.01397888 eigenvalues EBANDS = -2248.52066532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.85172642 eV energy without entropy = -398.83774754 energy(sigma->0) = -398.84706679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10484 total energy-change (2. order) :-0.7539123E+00 (-0.8169171E-02) number of electron 674.0000010 magnetization 38.5667207 augmentation part 200.1481426 magnetization 25.9354938 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.229133 electrons x Angstroem Tr[quadrupol] -14391.743416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001536 eV added-field ion interaction -11.535529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58112E+00 rms(broyden)= 0.58112E+00 rms(prec ) = 0.60474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7510 2.2217 2.2217 1.1404 1.1404 1.0166 1.0166 0.5270 0.5270 0.5561 0.1129 0.2755 0.2755 0.3174 0.2470 0.2030 0.2171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.11524998 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404041.45737191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.07508300 PAW double counting = 61455.17786255 -59830.78950012 entropy T*S EENTRO = -0.01876055 eigenvalues EBANDS = -2243.19774162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.60563869 eV energy without entropy = -399.58687814 energy(sigma->0) = -399.59938518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11796 total energy-change (2. order) :-0.1718188E+01 (-0.3542024E-01) number of electron 674.0000010 magnetization 33.4767490 augmentation part 200.1225168 magnetization 21.7887501 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.227126 electrons x Angstroem Tr[quadrupol] -14392.099004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001509 eV added-field ion interaction -12.789786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55447E+00 rms(broyden)= 0.55447E+00 rms(prec ) = 0.56994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8201 3.3116 2.0681 1.4222 1.4222 0.9538 0.9538 0.6740 0.5949 0.5949 0.1129 0.3579 0.2761 0.2761 0.2636 0.2421 0.2023 0.2148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.86101925 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404047.67607184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.73043859 PAW double counting = 61455.86603734 -59831.59504540 entropy T*S EENTRO = -0.02239538 eigenvalues EBANDS = -2235.97734931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.32382676 eV energy without entropy = -401.30143139 energy(sigma->0) = -401.31636164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13912 total energy-change (2. order) :-0.3657297E+01 (-0.1516330E+00) number of electron 674.0000010 magnetization 27.8706460 augmentation part 200.0578546 magnetization 18.0704745 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.245237 electrons x Angstroem Tr[quadrupol] -14392.724859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001759 eV added-field ion interaction -12.346283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51009E+00 rms(broyden)= 0.51008E+00 rms(prec ) = 0.53753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 5.0227 2.1085 1.5194 1.5194 0.9136 0.9136 0.7580 0.6446 0.6446 0.5082 0.1129 0.2757 0.2757 0.3232 0.2596 0.2377 0.2030 0.2117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.30427179 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404054.74637178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.91082199 PAW double counting = 61411.05935014 -59786.72928279 entropy T*S EENTRO = -0.01300875 eigenvalues EBANDS = -2230.25644461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.98112402 eV energy without entropy = -404.96811528 energy(sigma->0) = -404.97678777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14260 total energy-change (2. order) :-0.3762072E+01 (-0.1519495E+00) number of electron 674.0000010 magnetization 23.0068350 augmentation part 199.9599267 magnetization 15.3693124 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.287596 electrons x Angstroem Tr[quadrupol] -14393.006486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002420 eV added-field ion interaction -13.620715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61511E+00 rms(broyden)= 0.61510E+00 rms(prec ) = 0.67615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 6.9465 2.0928 1.5980 1.5980 0.9521 0.9521 0.6520 0.6520 0.6693 0.5944 0.1129 0.3565 0.2760 0.2760 0.2802 0.2491 0.2188 0.2027 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.02918040 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404048.85356445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.90562975 PAW double counting = 61326.99144926 -59702.41702301 entropy T*S EENTRO = -0.02440572 eigenvalues EBANDS = -2235.86400208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.74319586 eV energy without entropy = -408.71879015 energy(sigma->0) = -408.73506062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13487 total energy-change (2. order) :-0.1868249E+01 (-0.8293974E-01) number of electron 674.0000010 magnetization 21.2632682 augmentation part 199.9489589 magnetization 15.7647370 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.308666 electrons x Angstroem Tr[quadrupol] -14393.251096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002787 eV added-field ion interaction -11.855787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58982E+00 rms(broyden)= 0.58981E+00 rms(prec ) = 0.64088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9730 7.3592 2.0801 1.6219 1.6219 0.9769 0.9769 0.6708 0.6708 0.5633 0.5633 0.3863 0.1129 0.2764 0.2764 0.2910 0.2528 0.2217 0.2034 0.2016 0.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.79374030 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404036.70198697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20780336 PAW double counting = 61274.77182843 -59650.40391753 entropy T*S EENTRO = -0.02859237 eigenvalues EBANDS = -2249.73985957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61144436 eV energy without entropy = -410.58285200 energy(sigma->0) = -410.60191357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10910 total energy-change (2. order) :-0.7653254E+00 (-0.9139899E-02) number of electron 674.0000010 magnetization 22.3666129 augmentation part 199.9444647 magnetization 17.7900721 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.313213 electrons x Angstroem Tr[quadrupol] -14393.297983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002870 eV added-field ion interaction -11.095932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58391E+00 rms(broyden)= 0.58391E+00 rms(prec ) = 0.62768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9462 7.2301 2.0908 1.5793 1.5793 0.9484 0.9484 0.4371 0.6335 0.6335 0.6331 0.6331 0.4639 0.1129 0.2761 0.2761 0.3100 0.2573 0.2352 0.2029 0.2112 0.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.55351292 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404030.45932615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.40699733 PAW double counting = 61267.06017350 -59642.94669471 entropy T*S EENTRO = -0.02545103 eigenvalues EBANDS = -2256.45552157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37676972 eV energy without entropy = -411.35131869 energy(sigma->0) = -411.36828605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) :-0.4992682E-01 (-0.2975232E-02) number of electron 674.0000010 magnetization 24.4671342 augmentation part 199.9519342 magnetization 19.1717017 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.304953 electrons x Angstroem Tr[quadrupol] -14393.405998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002721 eV added-field ion interaction -9.893440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54804E+00 rms(broyden)= 0.54804E+00 rms(prec ) = 0.58602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 7.1092 2.0738 1.5257 1.5331 1.5331 0.9355 0.9355 0.6062 0.6062 0.6597 0.6597 0.6330 0.1129 0.2758 0.2758 0.3484 0.3098 0.2559 0.2397 0.2030 0.2119 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.75615370 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404035.82010742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38848441 PAW double counting = 61269.60402866 -59645.27888785 entropy T*S EENTRO = -0.02995614 eigenvalues EBANDS = -2252.53595187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.42669654 eV energy without entropy = -411.39674040 energy(sigma->0) = -411.41671116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) : 0.2125730E+00 (-0.5954400E-02) number of electron 674.0000010 magnetization 26.7859919 augmentation part 199.9484981 magnetization 20.2024380 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.299106 electrons x Angstroem Tr[quadrupol] -14393.468993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002617 eV added-field ion interaction -10.596188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52157E+00 rms(broyden)= 0.52156E+00 rms(prec ) = 0.55563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 6.9615 2.5428 2.0531 1.5124 1.5124 0.9441 0.9441 0.6948 0.6948 0.6341 0.6341 0.6409 0.3973 0.1129 0.2758 0.2758 0.3160 0.2564 0.2415 0.2138 0.2028 0.2010 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.05350912 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404043.60056507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.71444838 PAW double counting = 61291.71389595 -59667.35615731 entropy T*S EENTRO = -0.02641755 eigenvalues EBANDS = -2244.20237703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21412353 eV energy without entropy = -411.18770598 energy(sigma->0) = -411.20531768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10683 total energy-change (2. order) : 0.9275730E-01 (-0.4507331E-02) number of electron 674.0000010 magnetization 31.3802998 augmentation part 199.9466799 magnetization 23.5738999 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.302232 electrons x Angstroem Tr[quadrupol] -14393.419948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002672 eV added-field ion interaction -12.510419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47967E+00 rms(broyden)= 0.47966E+00 rms(prec ) = 0.50933E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0507 6.7021 4.9298 2.0246 1.4861 1.4861 1.0306 1.0306 0.7362 0.7362 0.6661 0.6661 0.5923 0.5468 0.1129 0.3512 0.2759 0.2759 0.3010 0.2565 0.2385 0.2118 0.2029 0.1810 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.13922306 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404048.17233538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.92996001 PAW double counting = 61323.73584118 -59699.60430153 entropy T*S EENTRO = -0.01539770 eigenvalues EBANDS = -2237.62389584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12136622 eV energy without entropy = -411.10596852 energy(sigma->0) = -411.11623365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12113 total energy-change (2. order) : 0.6588389E-01 (-0.1194469E-01) number of electron 674.0000010 magnetization 30.4953255 augmentation part 199.9543307 magnetization 21.0744077 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.296150 electrons x Angstroem Tr[quadrupol] -14393.467607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002566 eV added-field ion interaction -12.258658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56544E+00 rms(broyden)= 0.56543E+00 rms(prec ) = 0.58176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9917 6.8823 4.1167 2.0236 1.4849 1.4849 1.0206 1.0206 0.7370 0.7370 0.6775 0.6775 0.6067 0.5397 0.2015 0.1129 0.3495 0.2759 0.2759 0.3012 0.2564 0.2386 0.2118 0.2029 0.1807 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.39109088 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404050.10619378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32321898 PAW double counting = 61381.95320642 -59758.49559068 entropy T*S EENTRO = -0.00910729 eigenvalues EBANDS = -2235.60164684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05548233 eV energy without entropy = -411.04637503 energy(sigma->0) = -411.05244656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10014 total energy-change (2. order) :-0.1652130E+00 (-0.6934123E-03) number of electron 674.0000010 magnetization 19.4346153 augmentation part 199.9532044 magnetization 10.2548659 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.298309 electrons x Angstroem Tr[quadrupol] -14393.416197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002603 eV added-field ion interaction -13.238032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54191E+00 rms(broyden)= 0.54191E+00 rms(prec ) = 0.55962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0424 8.7690 2.0227 2.0227 1.9884 1.5199 1.5199 1.1134 1.1134 0.8209 0.8209 0.6613 0.6613 0.5913 0.5913 0.1129 0.3689 0.2759 0.2759 0.3099 0.2805 0.2547 0.2389 0.2029 0.2118 0.1795 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.41167899 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404048.66557493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10638062 PAW double counting = 61372.44926207 -59748.90777305 entropy T*S EENTRO = -0.00781830 eigenvalues EBANDS = -2236.09639070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22069532 eV energy without entropy = -411.21287702 energy(sigma->0) = -411.21808922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16182 total energy-change (2. order) :-0.8638988E+00 (-0.7239357E-01) number of electron 674.0000010 magnetization 11.5507170 augmentation part 199.9978460 magnetization 7.0384978 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.245908 electrons x Angstroem Tr[quadrupol] -14392.771274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001769 eV added-field ion interaction -10.178940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54862E+00 rms(broyden)= 0.54859E+00 rms(prec ) = 0.55636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 12.7444 2.3120 2.3120 2.0245 1.5097 1.5097 1.2407 1.2407 0.7912 0.7912 0.6793 0.6793 0.6120 0.6120 0.4511 0.1129 0.2758 0.2758 0.3414 0.3056 0.2580 0.2580 0.2380 0.2118 0.2029 0.1797 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.47160522 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -404003.06010059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74679457 PAW double counting = 61272.43211984 -59649.18722270 entropy T*S EENTRO = -0.02945873 eigenvalues EBANDS = -2283.94787173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08459413 eV energy without entropy = -412.05513540 energy(sigma->0) = -412.07477456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15598 total energy-change (2. order) :-0.3950850E+00 (-0.2792535E-01) number of electron 674.0000010 magnetization 6.0470214 augmentation part 200.0280994 magnetization 4.4470306 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.205779 electrons x Angstroem Tr[quadrupol] -14392.232686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001239 eV added-field ion interaction -4.834096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50403E+00 rms(broyden)= 0.50401E+00 rms(prec ) = 0.51539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 15.8869 2.2746 2.2746 2.0620 1.5563 1.5563 1.2358 1.2358 0.7428 0.7428 0.6846 0.6846 0.6369 0.6369 0.4736 0.1129 0.2758 0.2758 0.3177 0.3177 0.2925 0.2634 0.2352 0.2029 0.2122 0.2238 0.1793 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.81697962 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403966.34602579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10293688 PAW double counting = 61206.26386607 -59583.30023231 entropy T*S EENTRO = 0.00942644 eigenvalues EBANDS = -2325.51616999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47967910 eV energy without entropy = -412.48910554 energy(sigma->0) = -412.48282124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14200 total energy-change (2. order) :-0.9235232E+00 (-0.1176267E-01) number of electron 674.0000010 magnetization 5.3623455 augmentation part 200.0583179 magnetization 4.4174946 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.193900 electrons x Angstroem Tr[quadrupol] -14391.902476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001100 eV added-field ion interaction -2.819474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30891E+00 rms(broyden)= 0.30891E+00 rms(prec ) = 0.31748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 16.0477 2.2667 2.2667 2.0591 1.5699 1.5699 1.2285 1.2285 0.7344 0.7344 0.6572 0.6572 0.6472 0.6472 0.4548 0.1129 0.2759 0.2759 0.3043 0.3043 0.3082 0.2736 0.2370 0.2370 0.2029 0.2122 0.1760 0.1760 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83174102 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403944.22426375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06744979 PAW double counting = 61164.40761440 -59541.45125563 entropy T*S EENTRO = 0.01085233 eigenvalues EBANDS = -2349.53488045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40320232 eV energy without entropy = -413.41405464 energy(sigma->0) = -413.40681976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.2433476E+00 (-0.8381942E-03) number of electron 674.0000010 magnetization 6.3900711 augmentation part 200.0626489 magnetization 5.5774322 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.198516 electrons x Angstroem Tr[quadrupol] -14391.644060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001153 eV added-field ion interaction -4.071175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27057E+00 rms(broyden)= 0.27057E+00 rms(prec ) = 0.27696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2258 15.8208 2.3322 2.3322 2.0139 1.5856 1.5856 1.2315 1.2315 0.7071 0.7071 0.5679 0.5679 0.6570 0.6570 0.6931 0.6237 0.4450 0.1129 0.3371 0.2758 0.2758 0.3037 0.2608 0.2608 0.2380 0.2118 0.2029 0.1749 0.1809 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.57998706 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403938.80227952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79378250 PAW double counting = 61167.58845134 -59544.69025215 entropy T*S EENTRO = 0.00724378 eigenvalues EBANDS = -2353.61302294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64654995 eV energy without entropy = -413.65379373 energy(sigma->0) = -413.64896454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10477 total energy-change (2. order) :-0.1360551E+00 (-0.7965115E-03) number of electron 674.0000010 magnetization 4.2911554 augmentation part 200.0689638 magnetization 3.3655141 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.198383 electrons x Angstroem Tr[quadrupol] -14391.498232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001151 eV added-field ion interaction -4.660351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26078E+00 rms(broyden)= 0.26078E+00 rms(prec ) = 0.26689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3438 19.1151 2.3207 2.3207 1.9487 1.9487 1.6414 1.3181 1.3181 0.9610 0.9610 0.6731 0.6731 0.6737 0.6737 0.6412 0.6412 0.4921 0.1129 0.3584 0.2759 0.2759 0.3244 0.3043 0.2561 0.2510 0.2386 0.2118 0.2029 0.1795 0.1745 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.99081237 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403935.02672164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61947140 PAW double counting = 61198.17089931 -59575.53410277 entropy T*S EENTRO = 0.01079194 eigenvalues EBANDS = -2356.50329564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78260506 eV energy without entropy = -413.79339699 energy(sigma->0) = -413.78620237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13553 total energy-change (2. order) :-0.6423959E+00 (-0.5462372E-02) number of electron 674.0000010 magnetization 2.1081754 augmentation part 200.1394959 magnetization 1.5840239 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.153300 electrons x Angstroem Tr[quadrupol] -14390.553158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000688 eV added-field ion interaction -2.686503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14918E+00 rms(broyden)= 0.14918E+00 rms(prec ) = 0.15605E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 21.0915 2.0786 2.0786 2.2320 2.2320 1.4241 1.4241 1.5167 1.0046 1.0046 0.7060 0.7060 0.6529 0.6529 0.6525 0.6525 0.5880 0.4309 0.1129 0.3599 0.2759 0.2759 0.3079 0.2921 0.2532 0.2532 0.2382 0.2118 0.2029 0.1795 0.1745 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.96512410 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403896.39909973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65136207 PAW double counting = 61259.08234335 -59637.52361742 entropy T*S EENTRO = 0.00236467 eigenvalues EBANDS = -2395.69301797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42500095 eV energy without entropy = -414.42736562 energy(sigma->0) = -414.42578918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12516 total energy-change (2. order) :-0.5137041E+00 (-0.2863759E-02) number of electron 674.0000010 magnetization 1.2349984 augmentation part 200.1689348 magnetization 1.1400931 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.116409 electrons x Angstroem Tr[quadrupol] -14389.724568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction -5.165884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10244E+00 rms(broyden)= 0.10243E+00 rms(prec ) = 0.10907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 21.6403 2.3274 2.3274 2.0028 2.0028 1.4707 1.4707 1.5331 1.0481 1.0481 0.7608 0.7608 0.6601 0.6601 0.6475 0.6475 0.6493 0.4098 0.1129 0.3662 0.2758 0.2758 0.3149 0.3149 0.2765 0.2592 0.2461 0.2391 0.2118 0.2029 0.1795 0.1745 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.48603425 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403873.27919252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.00252158 PAW double counting = 61264.10987881 -59642.82177675 entropy T*S EENTRO = -0.00246962 eigenvalues EBANDS = -2415.92324080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93870506 eV energy without entropy = -414.93623544 energy(sigma->0) = -414.93788185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11600 total energy-change (2. order) :-0.4457669E+00 (-0.1653656E-02) number of electron 674.0000010 magnetization 1.1095412 augmentation part 200.1758074 magnetization 1.1797492 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.086975 electrons x Angstroem Tr[quadrupol] -14389.193039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000221 eV added-field ion interaction -5.157157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10382E+00 rms(broyden)= 0.10382E+00 rms(prec ) = 0.11242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 21.7620 2.3484 2.3484 1.9766 1.9766 1.5197 1.5197 1.5414 1.0876 1.0876 0.7962 0.7962 0.6605 0.6605 0.6646 0.6303 0.6303 0.4407 0.4407 0.1129 0.3597 0.2758 0.2758 0.3128 0.2959 0.2568 0.2506 0.2387 0.2029 0.2118 0.2096 0.1795 0.1745 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.49493638 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403857.23766710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51289450 PAW double counting = 61265.55554382 -59644.27588300 entropy T*S EENTRO = -0.00205169 eigenvalues EBANDS = -2431.92178482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38447193 eV energy without entropy = -415.38242024 energy(sigma->0) = -415.38378803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.2204228E+00 (-0.9708167E-03) number of electron 674.0000010 magnetization 1.0545037 augmentation part 200.1763400 magnetization 1.1305369 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.074626 electrons x Angstroem Tr[quadrupol] -14388.846921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -4.870278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75291E-01 rms(broyden)= 0.75289E-01 rms(prec ) = 0.81058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 22.1157 2.5263 2.5263 1.9350 1.9350 1.4018 1.4018 1.3954 1.3954 1.1918 0.9018 0.9018 0.6910 0.6910 0.6613 0.6613 0.6631 0.6174 0.5018 0.1129 0.2758 0.2758 0.3610 0.3414 0.3063 0.2802 0.2525 0.2525 0.2384 0.2118 0.2029 0.1795 0.1745 0.1711 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.78187409 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403847.75664471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27774359 PAW double counting = 61266.63815845 -59645.29975236 entropy T*S EENTRO = -0.00264846 eigenvalues EBANDS = -2441.73316532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60489473 eV energy without entropy = -415.60224627 energy(sigma->0) = -415.60401191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11973 total energy-change (2. order) :-0.1273004E+00 (-0.2122166E-02) number of electron 674.0000010 magnetization 0.8066872 augmentation part 200.1794141 magnetization 0.8579559 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.066788 electrons x Angstroem Tr[quadrupol] -14388.261064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction -4.358752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69863E-01 rms(broyden)= 0.69861E-01 rms(prec ) = 0.74406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 22.4051 2.6601 2.6601 1.9506 1.9506 1.6751 1.6751 1.3643 1.3643 0.9451 0.9451 0.8387 0.7176 0.7176 0.6600 0.6600 0.6863 0.5675 0.5111 0.4366 0.1129 0.3738 0.2758 0.2758 0.3158 0.2995 0.2765 0.2542 0.2507 0.2385 0.2118 0.2029 0.1795 0.1745 0.1699 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.29343266 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403829.94988756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12231566 PAW double counting = 61270.87589164 -59649.45595454 entropy T*S EENTRO = -0.00236159 eigenvalues EBANDS = -2460.10517132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73219508 eV energy without entropy = -415.72983349 energy(sigma->0) = -415.73140789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) : 0.2026630E-01 (-0.1020031E-02) number of electron 674.0000010 magnetization 0.5689269 augmentation part 200.1830498 magnetization 0.6463928 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.062330 electrons x Angstroem Tr[quadrupol] -14387.810991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -3.881854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66361E-01 rms(broyden)= 0.66360E-01 rms(prec ) = 0.69462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 22.7287 2.6729 2.6729 2.3075 1.9770 1.9770 1.3967 1.3967 1.5276 1.0086 1.0086 0.7863 0.7863 0.7926 0.6661 0.6661 0.6610 0.6332 0.6332 0.4769 0.1129 0.3767 0.3503 0.2758 0.2758 0.3079 0.2914 0.2635 0.2384 0.2515 0.2511 0.2118 0.2029 0.1795 0.1745 0.1699 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.77034706 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403815.93606310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11467744 PAW double counting = 61271.22576389 -59649.75536612 entropy T*S EENTRO = -0.00216329 eigenvalues EBANDS = -2474.61866464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71192879 eV energy without entropy = -415.70976550 energy(sigma->0) = -415.71120769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11492 total energy-change (2. order) :-0.5690647E-01 (-0.9586334E-03) number of electron 674.0000010 magnetization 0.5021214 augmentation part 200.1830453 magnetization 0.5904550 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.061353 electrons x Angstroem Tr[quadrupol] -14387.372152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -3.637921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62198E-01 rms(broyden)= 0.62197E-01 rms(prec ) = 0.65641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 22.9219 3.0970 2.5563 2.5563 1.9847 1.9847 1.4672 1.4672 1.4278 1.0582 1.0582 0.8321 0.8321 0.8295 0.6730 0.6730 0.6472 0.6472 0.6185 0.4809 0.4591 0.1129 0.3699 0.2758 0.2758 0.3309 0.3076 0.2879 0.2029 0.2118 0.2384 0.2562 0.2500 0.2500 0.1795 0.1745 0.1699 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.01428397 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403802.48860813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04876338 PAW double counting = 61261.18763433 -59639.54677980 entropy T*S EENTRO = -0.00167012 eigenvalues EBANDS = -2488.47199887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76883525 eV energy without entropy = -415.76716514 energy(sigma->0) = -415.76827855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11783 total energy-change (2. order) :-0.1189903E+00 (-0.1017319E-02) number of electron 674.0000010 magnetization 0.4373927 augmentation part 200.1809699 magnetization 0.4960029 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.067682 electrons x Angstroem Tr[quadrupol] -14386.967961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -4.013180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49065E-01 rms(broyden)= 0.49064E-01 rms(prec ) = 0.52496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 23.0383 4.2133 2.3182 2.3182 1.9674 1.9674 1.5971 1.4715 1.4715 1.1675 1.1675 0.8832 0.8832 0.8058 0.7016 0.7016 0.6911 0.6911 0.6205 0.6205 0.4711 0.4012 0.1129 0.3597 0.2758 0.2758 0.3179 0.3018 0.2826 0.2029 0.2118 0.2385 0.2526 0.2526 0.2455 0.1795 0.1745 0.1699 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63900038 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403790.74802668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92164572 PAW double counting = 61252.60664752 -59630.79691494 entropy T*S EENTRO = -0.00121132 eigenvalues EBANDS = -2499.99850620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88782555 eV energy without entropy = -415.88661422 energy(sigma->0) = -415.88742177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11974 total energy-change (2. order) :-0.1564572E+00 (-0.9385176E-03) number of electron 674.0000010 magnetization 0.3596529 augmentation part 200.1778396 magnetization 0.3783909 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.089626 electrons x Angstroem Tr[quadrupol] -14386.568669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -4.779566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36748E-01 rms(broyden)= 0.36747E-01 rms(prec ) = 0.45024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 23.1320 5.3486 2.4671 2.4671 1.9594 1.9594 1.7959 1.3935 1.3935 1.1314 1.1314 0.9537 0.9537 0.7615 0.7615 0.6901 0.6901 0.7187 0.6433 0.6433 0.4927 0.4927 0.1129 0.3586 0.3586 0.2758 0.2758 0.3092 0.2996 0.2814 0.2029 0.2118 0.2548 0.2385 0.2477 0.2468 0.1795 0.1745 0.1699 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.87251352 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403778.80427228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73814561 PAW double counting = 61251.54485246 -59629.64386425 entropy T*S EENTRO = -0.00136432 eigenvalues EBANDS = -2511.23983351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04428278 eV energy without entropy = -416.04291847 energy(sigma->0) = -416.04382801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.8652803E-01 (-0.4266465E-03) number of electron 674.0000010 magnetization 0.2288918 augmentation part 200.1727639 magnetization 0.2197144 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.101122 electrons x Angstroem Tr[quadrupol] -14386.389996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction -5.090920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28871E-01 rms(broyden)= 0.28870E-01 rms(prec ) = 0.36310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 23.2375 6.3635 2.5458 2.5458 1.9581 1.9581 1.8679 1.3968 1.3968 1.1973 1.1973 0.9878 0.9878 0.7883 0.7883 0.6840 0.6840 0.7096 0.6423 0.6423 0.5315 0.5315 0.1129 0.4133 0.3815 0.2758 0.2758 0.3435 0.3081 0.2974 0.2796 0.2029 0.2118 0.2535 0.2514 0.2385 0.2439 0.1795 0.1745 0.1699 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.56109512 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403773.21650574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63767033 PAW double counting = 61252.22826582 -59630.29338853 entropy T*S EENTRO = -0.00144665 eigenvalues EBANDS = -2516.53604115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13081082 eV energy without entropy = -416.12936417 energy(sigma->0) = -416.13032860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10894 total energy-change (2. order) :-0.5434319E-01 (-0.1857070E-03) number of electron 674.0000010 magnetization 0.1120112 augmentation part 200.1717500 magnetization 0.1034538 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.107877 electrons x Angstroem Tr[quadrupol] -14386.319724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction -5.109105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19848E-01 rms(broyden)= 0.19847E-01 rms(prec ) = 0.23366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 23.2520 8.5434 2.7339 2.7339 1.9575 1.9575 1.9996 1.4124 1.4124 1.3458 1.3458 0.9840 0.9840 0.8289 0.8289 0.6906 0.6906 0.7415 0.6791 0.6791 0.6044 0.6044 0.4643 0.1129 0.3883 0.3597 0.2758 0.2758 0.3240 0.3055 0.2924 0.2750 0.2029 0.2118 0.2385 0.2543 0.2502 0.2441 0.1795 0.1745 0.1699 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.54286898 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403770.77048046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57364315 PAW double counting = 61255.87347134 -59633.97868700 entropy T*S EENTRO = -0.00171091 eigenvalues EBANDS = -2518.91379909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18515401 eV energy without entropy = -416.18344310 energy(sigma->0) = -416.18458371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.1083703E+00 (-0.2547920E-03) number of electron 674.0000010 magnetization 0.0679889 augmentation part 200.1744254 magnetization 0.0638540 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.120140 electrons x Angstroem Tr[quadrupol] -14386.245098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000422 eV added-field ion interaction -5.331464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16274E-01 rms(broyden)= 0.16274E-01 rms(prec ) = 0.18341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 23.2475 9.8790 2.7932 2.7932 1.9591 1.9591 2.0327 1.4172 1.4172 1.4019 1.4019 0.9805 0.9805 0.8296 0.8296 0.6896 0.6896 0.6990 0.6990 0.7262 0.6343 0.6343 0.4506 0.4506 0.1129 0.3595 0.3595 0.2758 0.2758 0.3136 0.2943 0.2943 0.2029 0.2118 0.2727 0.2385 0.2536 0.2509 0.2438 0.1795 0.1745 0.1699 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.32042805 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403768.51003747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45635582 PAW double counting = 61263.37411318 -59641.57688722 entropy T*S EENTRO = -0.00201326 eigenvalues EBANDS = -2520.84502335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29352426 eV energy without entropy = -416.29151100 energy(sigma->0) = -416.29285317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10737 total energy-change (2. order) :-0.5743654E-01 (-0.6858210E-04) number of electron 674.0000010 magnetization 0.0284463 augmentation part 200.1758347 magnetization 0.0269674 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.128824 electrons x Angstroem Tr[quadrupol] -14386.244308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000486 eV added-field ion interaction -5.332476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10251E-01 rms(broyden)= 0.10251E-01 rms(prec ) = 0.11661E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 23.2069 10.7813 2.7205 2.7205 1.9597 1.9597 1.9534 1.9534 1.4164 1.4164 1.1553 0.9895 0.9895 0.8895 0.8895 0.8143 0.8143 0.6858 0.6858 0.6648 0.6648 0.5951 0.5951 0.4757 0.1129 0.3823 0.3633 0.2758 0.2758 0.3279 0.3016 0.3016 0.2792 0.2029 0.2118 0.2574 0.2546 0.2509 0.2385 0.2437 0.1795 0.1745 0.1699 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31935359 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403768.20360838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40067670 PAW double counting = 61264.93546112 -59643.16143665 entropy T*S EENTRO = -0.00204134 eigenvalues EBANDS = -2521.12890582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35096079 eV energy without entropy = -416.34891945 energy(sigma->0) = -416.35028035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10562 total energy-change (2. order) :-0.1835476E-01 (-0.3247431E-04) number of electron 674.0000010 magnetization 0.0189097 augmentation part 200.1754913 magnetization 0.0219821 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.135724 electrons x Angstroem Tr[quadrupol] -14386.266587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000539 eV added-field ion interaction -5.618072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64818E-02 rms(broyden)= 0.64813E-02 rms(prec ) = 0.69579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 23.1633 11.0572 2.7156 1.7571 1.7571 1.8239 1.7068 1.7068 1.4413 1.4413 0.9685 0.9685 0.7845 0.7845 0.7280 0.6632 0.4887 0.4887 0.5562 0.5562 0.4171 0.3595 0.3540 0.3274 0.3274 0.1665 0.1696 0.1795 0.1745 0.2036 0.2136 0.2136 0.3015 0.2930 0.2758 0.2618 0.2618 0.2427 0.2487 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.03370343 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403769.28941311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39438657 PAW double counting = 61262.84727399 -59641.05047525 entropy T*S EENTRO = -0.00193417 eigenvalues EBANDS = -2519.79239699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36931555 eV energy without entropy = -416.36738138 energy(sigma->0) = -416.36867083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) :-0.4581832E-02 (-0.1343302E-04) number of electron 674.0000010 magnetization 0.0097257 augmentation part 200.1759127 magnetization 0.0161786 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.140653 electrons x Angstroem Tr[quadrupol] -14386.309747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000579 eV added-field ion interaction -5.402444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49385E-02 rms(broyden)= 0.49381E-02 rms(prec ) = 0.56545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 23.1039 11.4209 2.6741 2.2437 1.7576 1.7576 1.7756 1.7756 1.4872 1.4872 0.9928 0.8893 0.8893 0.7940 0.7940 0.6070 0.6070 0.6256 0.4782 0.4782 0.4572 0.4064 0.3583 0.3583 0.1665 0.1696 0.1794 0.1745 0.3215 0.3215 0.2035 0.2146 0.2146 0.3005 0.2954 0.2761 0.2616 0.2616 0.2424 0.2481 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.24929141 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403770.18165261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39473671 PAW double counting = 61263.56648176 -59641.78778444 entropy T*S EENTRO = -0.00191532 eigenvalues EBANDS = -2519.10259487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37389738 eV energy without entropy = -416.37198206 energy(sigma->0) = -416.37325894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9112 total energy-change (2. order) :-0.6571265E-02 (-0.9442865E-05) number of electron 674.0000010 magnetization 0.0038589 augmentation part 200.1753217 magnetization 0.0096354 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.145331 electrons x Angstroem Tr[quadrupol] -14386.340242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000618 eV added-field ion interaction -5.582118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41043E-02 rms(broyden)= 0.41041E-02 rms(prec ) = 0.45495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 23.0826 11.6652 2.7094 2.3785 1.7495 1.7495 1.8540 1.8540 1.4536 1.4536 1.1242 0.9044 0.9044 0.8463 0.8463 0.6467 0.6467 0.4946 0.4946 0.5930 0.4969 0.4772 0.3727 0.3551 0.3551 0.3192 0.3192 0.1665 0.1696 0.1745 0.1793 0.1967 0.2097 0.2097 0.3003 0.2869 0.2757 0.2546 0.2546 0.2403 0.2487 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06957903 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403771.43151200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39494619 PAW double counting = 61263.20547120 -59641.43678737 entropy T*S EENTRO = -0.00193658 eigenvalues EBANDS = -2517.66976912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38046865 eV energy without entropy = -416.37853207 energy(sigma->0) = -416.37982312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8613 total energy-change (2. order) :-0.3802145E-02 (-0.5828190E-05) number of electron 674.0000010 magnetization -0.0053188 augmentation part 200.1748302 magnetization -0.0014826 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.150632 electrons x Angstroem Tr[quadrupol] -14386.393284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction -5.336311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33743E-02 rms(broyden)= 0.33740E-02 rms(prec ) = 0.43011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 23.0882 11.8188 2.7778 2.4842 1.7497 1.7497 1.8804 1.8804 1.4130 1.4130 1.2998 0.9715 0.9715 0.8386 0.8386 0.7021 0.7021 0.5828 0.5828 0.4899 0.4899 0.4917 0.4163 0.3699 0.3522 0.3522 0.1665 0.1696 0.1745 0.1794 0.1990 0.2087 0.2087 0.3242 0.3097 0.2990 0.2836 0.2756 0.2546 0.2546 0.2393 0.2489 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31534034 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403772.67348387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39767623 PAW double counting = 61262.18686521 -59640.42253712 entropy T*S EENTRO = -0.00196153 eigenvalues EBANDS = -2516.67571003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38427079 eV energy without entropy = -416.38230926 energy(sigma->0) = -416.38361695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7781 total energy-change (2. order) :-0.2367167E-02 (-0.2965876E-05) number of electron 674.0000010 magnetization -0.0065496 augmentation part 200.1745906 magnetization -0.0029516 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.154281 electrons x Angstroem Tr[quadrupol] -14386.438872 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000696 eV added-field ion interaction -5.005270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26573E-02 rms(broyden)= 0.26571E-02 rms(prec ) = 0.32017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 23.1302 11.9009 3.0424 2.6322 1.7422 1.7422 1.8178 1.8178 1.5854 1.4093 1.4093 0.9802 0.9802 0.8951 0.8198 0.8198 0.7293 0.6827 0.5798 0.5798 0.4860 0.4860 0.4573 0.3866 0.3598 0.3483 0.3483 0.3245 0.1665 0.1696 0.1745 0.1794 0.1990 0.2086 0.2086 0.3061 0.2970 0.2789 0.2753 0.2547 0.2547 0.2394 0.2486 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.64634818 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403773.60226626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39983200 PAW double counting = 61261.30561823 -59639.54254401 entropy T*S EENTRO = -0.00196347 eigenvalues EBANDS = -2516.08120260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38663796 eV energy without entropy = -416.38467449 energy(sigma->0) = -416.38598347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6931 total energy-change (2. order) :-0.1260750E-02 (-0.1372217E-05) number of electron 674.0000010 magnetization -0.0037942 augmentation part 200.1743663 magnetization -0.0003765 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.156636 electrons x Angstroem Tr[quadrupol] -14386.476287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000718 eV added-field ion interaction -4.614335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20133E-02 rms(broyden)= 0.20130E-02 rms(prec ) = 0.22673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 18.0426 11.7193 2.7562 2.7562 1.9617 1.5068 1.5068 1.6191 1.6191 1.0532 1.0532 0.9455 0.7641 0.7641 0.7418 0.5900 0.5900 0.5639 0.4698 0.4698 0.4542 0.3838 0.3675 0.3675 0.3339 0.1675 0.1698 0.1698 0.1809 0.1745 0.2105 0.3117 0.2314 0.2948 0.2683 0.2772 0.2808 0.2510 0.2470 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03726215 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403774.22760187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40126431 PAW double counting = 61260.87528983 -59639.11177316 entropy T*S EENTRO = -0.00197033 eigenvalues EBANDS = -2515.84990962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38789871 eV energy without entropy = -416.38592838 energy(sigma->0) = -416.38724193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6823 total energy-change (2. order) :-0.8987801E-03 (-0.1235342E-05) number of electron 674.0000010 magnetization 0.0006296 augmentation part 200.1740741 magnetization 0.0041503 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.158763 electrons x Angstroem Tr[quadrupol] -14386.560885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000737 eV added-field ion interaction -3.255916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12180E-02 rms(broyden)= 0.12175E-02 rms(prec ) = 0.13727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 18.2197 11.8291 3.1781 2.7022 2.0077 1.5612 1.5612 1.6793 1.6793 1.0426 1.0426 0.9118 0.7500 0.7500 0.7367 0.7367 0.5891 0.5891 0.5410 0.4682 0.4682 0.4112 0.3683 0.3683 0.3476 0.1689 0.1689 0.1677 0.1808 0.2103 0.1745 0.3194 0.3118 0.2298 0.2901 0.2784 0.2784 0.2683 0.2510 0.2447 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.39566177 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403774.84214848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40310442 PAW double counting = 61260.67698572 -59638.91196262 entropy T*S EENTRO = -0.00196328 eigenvalues EBANDS = -2516.59801501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38879749 eV energy without entropy = -416.38683421 energy(sigma->0) = -416.38814306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6477 total energy-change (2. order) :-0.5817588E-03 (-0.6009853E-06) number of electron 674.0000010 magnetization -0.0244926 augmentation part 200.1736894 magnetization -0.0223581 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.161611 electrons x Angstroem Tr[quadrupol] -14386.273082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000764 eV added-field ion interaction -9.100532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21215E-02 rms(broyden)= 0.21212E-02 rms(prec ) = 0.29383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 17.5016 11.8197 3.3593 2.6723 2.0783 1.6432 1.6432 1.5982 1.5982 1.2071 1.1155 1.1155 0.9386 0.7380 0.7380 0.7304 0.5842 0.5842 0.5776 0.4762 0.4762 0.1047 0.4028 0.4028 0.3717 0.3717 0.3426 0.1664 0.1698 0.1797 0.1745 0.2108 0.3124 0.2946 0.2946 0.2805 0.2765 0.2680 0.2330 0.2502 0.2463 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.55101900 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.24969184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40437055 PAW double counting = 61260.43807051 -59638.67213256 entropy T*S EENTRO = -0.00197255 eigenvalues EBANDS = -2510.34858235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38937925 eV energy without entropy = -416.38740670 energy(sigma->0) = -416.38872173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6512 total energy-change (2. order) :-0.6501458E-03 (-0.4261753E-06) number of electron 674.0000010 magnetization -0.0267471 augmentation part 200.1737283 magnetization -0.0200228 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.163582 electrons x Angstroem Tr[quadrupol] -14386.151213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000783 eV added-field ion interaction -11.651866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21221E-02 rms(broyden)= 0.21218E-02 rms(prec ) = 0.27645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 17.6396 11.8264 3.6679 2.6622 2.0958 1.6316 1.6316 1.7033 1.7033 1.5231 1.0668 1.0668 0.8567 0.7438 0.7438 0.7294 0.6193 0.5714 0.5714 0.5305 0.4886 0.4886 0.0961 0.4238 0.3730 0.3730 0.1664 0.1698 0.1745 0.1794 0.3341 0.3341 0.2112 0.2227 0.3076 0.2972 0.2789 0.2755 0.2701 0.2622 0.2501 0.2441 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.99966550 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.42428468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40426245 PAW double counting = 61260.13045454 -59638.36359843 entropy T*S EENTRO = -0.00196606 eigenvalues EBANDS = -2507.62410271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39002940 eV energy without entropy = -416.38806334 energy(sigma->0) = -416.38937404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4115 total energy-change (2. order) :-0.1917465E-03 (-0.1407111E-06) number of electron 674.0000010 magnetization -0.0152595 augmentation part 200.1737877 magnetization -0.0081492 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.164182 electrons x Angstroem Tr[quadrupol] -14386.102720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000789 eV added-field ion interaction -12.674287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16400E-02 rms(broyden)= 0.16396E-02 rms(prec ) = 0.19034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 17.5276 11.9426 3.8857 2.6623 2.1490 1.6678 1.6678 1.7205 1.7205 1.6146 1.0820 1.0820 0.8856 0.7307 0.7307 0.7291 0.7291 0.5666 0.5666 0.5638 0.5004 0.5004 0.0852 0.4560 0.3803 0.3803 0.3757 0.1665 0.1699 0.1742 0.1790 0.3405 0.3283 0.2104 0.2152 0.3055 0.2978 0.2793 0.2746 0.2688 0.2538 0.2477 0.2451 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.97723899 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.49063131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40423946 PAW double counting = 61260.09096866 -59638.32427895 entropy T*S EENTRO = -0.00196251 eigenvalues EBANDS = -2506.53533546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39022114 eV energy without entropy = -416.38825863 energy(sigma->0) = -416.38956697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6188 total energy-change (2. order) :-0.7824817E-04 (-0.2589055E-06) number of electron 674.0000010 magnetization -0.0133667 augmentation part 200.1738911 magnetization -0.0085700 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.164420 electrons x Angstroem Tr[quadrupol] -14386.079478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000791 eV added-field ion interaction -13.183269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87600E-03 rms(broyden)= 0.87533E-03 rms(prec ) = 0.94701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 11.9030 11.2644 3.7631 2.6510 1.7473 1.7473 2.1237 1.8111 1.3617 0.8937 0.8937 0.8813 0.8813 0.7779 0.5764 0.5764 0.6201 0.6201 0.5865 0.0449 0.5095 0.4068 0.4068 0.3765 0.1664 0.1697 0.1788 0.1742 0.3435 0.3320 0.2228 0.3087 0.3038 0.2851 0.2816 0.2709 0.2414 0.2440 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.46825441 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.59592282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40451766 PAW double counting = 61260.17056791 -59638.40455649 entropy T*S EENTRO = -0.00195752 eigenvalues EBANDS = -2505.92074253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39029939 eV energy without entropy = -416.38834187 energy(sigma->0) = -416.38964688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.3898548E-04 (-0.4218010E-07) number of electron 674.0000010 magnetization -0.0113668 augmentation part 200.1739037 magnetization -0.0069103 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.164341 electrons x Angstroem Tr[quadrupol] -14386.079267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000790 eV added-field ion interaction -13.176951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77681E-03 rms(broyden)= 0.77613E-03 rms(prec ) = 0.84249E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2750 11.7619 11.5579 3.7966 2.6441 2.2244 1.7124 1.7124 1.8248 1.3579 0.9446 0.9446 0.8692 0.8425 0.8425 0.5982 0.5982 0.6314 0.6314 0.5923 0.0473 0.5348 0.4542 0.3799 0.3799 0.3820 0.1664 0.1697 0.1792 0.1742 0.3470 0.2209 0.3308 0.3087 0.3017 0.2705 0.2798 0.2786 0.2415 0.2442 0.2490 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.47457383 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.64044635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40455261 PAW double counting = 61260.16381941 -59638.39773415 entropy T*S EENTRO = -0.00195536 eigenvalues EBANDS = -2505.88268834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39033838 eV energy without entropy = -416.38838302 energy(sigma->0) = -416.38968659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.5387711E-04 (-0.3743215E-07) number of electron 674.0000010 magnetization -0.0072660 augmentation part 200.1739061 magnetization -0.0035081 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.164070 electrons x Angstroem Tr[quadrupol] -14386.103578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000788 eV added-field ion interaction -12.665634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90198E-03 rms(broyden)= 0.90139E-03 rms(prec ) = 0.11200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 11.7219 11.7219 3.7968 2.6468 2.2930 1.6259 1.6259 1.8289 1.3543 1.0991 1.0991 0.9022 0.5952 0.5952 0.7990 0.7663 0.7663 0.0391 0.6297 0.6297 0.6141 0.4865 0.3992 0.3992 0.3786 0.1664 0.1696 0.1786 0.1744 0.3494 0.2158 0.3330 0.3245 0.3095 0.3000 0.2804 0.2712 0.2619 0.2400 0.2464 0.2464 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.98589268 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.67290928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40457303 PAW double counting = 61260.14342442 -59638.37698920 entropy T*S EENTRO = -0.00195811 eigenvalues EBANDS = -2506.36196577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39039225 eV energy without entropy = -416.38843415 energy(sigma->0) = -416.38973955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3070 total energy-change (2. order) :-0.2625638E-04 (-0.3187825E-07) number of electron 674.0000010 magnetization -0.0037315 augmentation part 200.1738983 magnetization -0.0010471 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.163939 electrons x Angstroem Tr[quadrupol] -14386.126487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction -12.166403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59855E-03 rms(broyden)= 0.59768E-03 rms(prec ) = 0.71018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 11.6990 11.6990 3.7894 2.6084 2.4120 1.6842 1.6842 1.8449 1.2982 1.2982 1.3508 0.8829 0.8037 0.8037 0.8046 0.6015 0.6015 0.6328 0.6328 0.6238 0.5745 0.0472 0.4857 0.3970 0.3970 0.3790 0.3495 0.1664 0.1785 0.1741 0.1698 0.2102 0.3310 0.3085 0.3002 0.2836 0.2814 0.2708 0.2607 0.2356 0.2466 0.2466 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.48512493 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.68387539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40455318 PAW double counting = 61260.15002308 -59638.38331317 entropy T*S EENTRO = -0.00195707 eigenvalues EBANDS = -2506.85051406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39041851 eV energy without entropy = -416.38846144 energy(sigma->0) = -416.38976615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4133 total energy-change (2. order) :-0.7719138E-04 (-0.8514527E-07) number of electron 674.0000010 magnetization -0.0017953 augmentation part 200.1738579 magnetization -0.0001878 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.163857 electrons x Angstroem Tr[quadrupol] -14386.148608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000785 eV added-field ion interaction -11.671472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32840E-03 rms(broyden)= 0.32678E-03 rms(prec ) = 0.33853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 11.6963 11.6963 3.9883 2.5813 2.5813 1.7005 1.7005 1.9295 1.4621 1.4621 1.3433 0.9001 0.9001 0.8703 0.5996 0.5996 0.7984 0.6328 0.6328 0.6414 0.6414 0.5602 0.0459 0.4872 0.3970 0.3970 0.3814 0.3495 0.1664 0.1691 0.1784 0.1742 0.2059 0.3309 0.3084 0.3001 0.2289 0.2800 0.2714 0.2655 0.2538 0.2460 0.2460 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.98005741 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.72238964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40457313 PAW double counting = 61260.14148703 -59638.37448282 entropy T*S EENTRO = -0.00195910 eigenvalues EBANDS = -2507.30732170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39049570 eV energy without entropy = -416.38853661 energy(sigma->0) = -416.38984267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4145 total energy-change (2. order) :-0.1307705E-03 (-0.1017665E-06) number of electron 674.0000010 magnetization -0.0004043 augmentation part 200.1738524 magnetization 0.0005116 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.163723 electrons x Angstroem Tr[quadrupol] -14386.170247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction -11.173419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24490E-03 rms(broyden)= 0.24276E-03 rms(prec ) = 0.27307E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 12.2290 4.7584 4.7584 2.8788 2.1542 2.1542 1.1476 1.1476 1.4562 1.3110 1.3110 0.9473 0.8819 0.5761 0.5761 0.6827 0.6589 0.6589 0.0421 0.5779 0.4197 0.4197 0.4175 0.3888 0.3888 0.1756 0.1698 0.1665 0.3403 0.2041 0.3173 0.3030 0.2843 0.2766 0.2708 0.2606 0.2404 0.2404 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.47811176 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.76587216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40454942 PAW double counting = 61260.15942142 -59638.39237606 entropy T*S EENTRO = -0.00195888 eigenvalues EBANDS = -2507.76204195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39062647 eV energy without entropy = -416.38866759 energy(sigma->0) = -416.38997351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3710 total energy-change (2. order) :-0.8280139E-04 (-0.6182305E-07) number of electron 674.0000010 magnetization -0.0012977 augmentation part 200.1738672 magnetization -0.0008459 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.163362 electrons x Angstroem Tr[quadrupol] -14386.218056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000781 eV added-field ion interaction -10.173976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45892E-03 rms(broyden)= 0.45776E-03 rms(prec ) = 0.64161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1771 12.3476 4.7870 4.7870 3.3099 2.1282 2.1282 1.8348 1.1273 1.1273 1.2547 1.2547 1.0627 0.8750 0.5963 0.5963 0.7601 0.6861 0.6626 0.5855 0.5855 0.0332 0.4136 0.4136 0.4083 0.3970 0.3575 0.1755 0.1698 0.1665 0.3393 0.2052 0.3164 0.3030 0.2836 0.2768 0.2711 0.2592 0.2397 0.2397 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.47755809 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.79405370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40460188 PAW double counting = 61260.20044129 -59638.43358842 entropy T*S EENTRO = -0.00195811 eigenvalues EBANDS = -2508.73325028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39070927 eV energy without entropy = -416.38875116 energy(sigma->0) = -416.39005657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2811 total energy-change (2. order) :-0.5161854E-04 (-0.2265100E-07) number of electron 674.0000010 magnetization -0.0014268 augmentation part 200.1738548 magnetization -0.0008902 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.163227 electrons x Angstroem Tr[quadrupol] -14386.240554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000779 eV added-field ion interaction -9.678523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22005E-03 rms(broyden)= 0.21766E-03 rms(prec ) = 0.26833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 12.3799 4.7447 4.7447 3.9917 2.1476 2.1476 2.0092 1.1398 1.1398 1.3576 1.3576 1.2017 0.8334 0.8334 0.6064 0.6064 0.7245 0.6873 0.6575 0.0351 0.5871 0.5256 0.4091 0.4091 0.4046 0.4046 0.1756 0.1697 0.1664 0.3400 0.3400 0.2053 0.3157 0.3025 0.2828 0.2759 0.2720 0.2361 0.2361 0.2534 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.97301229 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.78699425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40455941 PAW double counting = 61260.21503200 -59638.44815456 entropy T*S EENTRO = -0.00195834 eigenvalues EBANDS = -2509.23579742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39076089 eV energy without entropy = -416.38880256 energy(sigma->0) = -416.39010811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3068 total energy-change (2. order) :-0.4036017E-04 (-0.3198135E-07) number of electron 674.0000010 magnetization -0.0015499 augmentation part 200.1738377 magnetization -0.0010824 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.163059 electrons x Angstroem Tr[quadrupol] -14386.287959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction -8.695572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14112E-03 rms(broyden)= 0.13736E-03 rms(prec ) = 0.14432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2009 12.4025 4.9266 4.9266 4.1313 2.3014 2.0810 2.0810 1.4428 1.4428 1.1506 1.1506 1.2590 0.8382 0.8105 0.8105 0.5923 0.5923 0.6991 0.6596 0.0366 0.5971 0.5764 0.4808 0.4034 0.4034 0.3996 0.3911 0.1756 0.1664 0.1697 0.2055 0.3393 0.3317 0.3147 0.3025 0.2828 0.2734 0.2734 0.2329 0.2379 0.2526 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.95596523 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.78775279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40453005 PAW double counting = 61260.22691768 -59638.46007085 entropy T*S EENTRO = -0.00195899 eigenvalues EBANDS = -2510.21797157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39080125 eV energy without entropy = -416.38884226 energy(sigma->0) = -416.39014826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2876 total energy-change (2. order) :-0.2583573E-04 (-0.2616217E-07) number of electron 674.0000010 magnetization -0.0001251 augmentation part 200.1738257 magnetization 0.0003064 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.162994 electrons x Angstroem Tr[quadrupol] -14386.311792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000777 eV added-field ion interaction -8.205806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12123E-03 rms(broyden)= 0.11685E-03 rms(prec ) = 0.12753E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2236 12.4808 6.2404 4.2998 4.2998 2.3711 2.0289 2.0289 1.5752 1.5752 1.4729 1.1320 1.1320 0.8903 0.8903 0.6941 0.6941 0.7789 0.7411 0.0401 0.6645 0.6438 0.5654 0.5654 0.4169 0.4169 0.3928 0.3928 0.1756 0.1664 0.1695 0.3674 0.2055 0.3393 0.3189 0.3189 0.3027 0.2840 0.2739 0.2735 0.2330 0.2380 0.2526 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.44573162 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.79975245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40455008 PAW double counting = 61260.22775938 -59638.46102001 entropy T*S EENTRO = -0.00195947 eigenvalues EBANDS = -2510.69567621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39082709 eV energy without entropy = -416.38886761 energy(sigma->0) = -416.39017393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3127 total energy-change (2. order) :-0.2247493E-04 (-0.3312521E-07) number of electron 674.0000010 magnetization -0.0004990 augmentation part 200.1738181 magnetization -0.0004443 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.162759 electrons x Angstroem Tr[quadrupol] -14386.532265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000775 eV added-field ion interaction -3.823490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17103E-03 rms(broyden)= 0.16795E-03 rms(prec ) = 0.24305E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3021 12.3421 7.7461 4.9656 3.7315 2.2894 2.1726 1.9818 1.5633 1.2200 1.2200 0.9221 0.9221 0.7804 0.7804 0.7096 0.6472 0.6472 0.0375 0.6058 0.6058 0.4281 0.4281 0.4624 0.4624 0.1697 0.1663 0.4015 0.3727 0.2118 0.3486 0.3235 0.2332 0.2430 0.2462 0.2590 0.2590 0.2842 0.2730 0.3089 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.82804950 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.80594439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40456272 PAW double counting = 61260.23761950 -59638.47093990 entropy T*S EENTRO = -0.00195969 eigenvalues EBANDS = -2515.07177729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39084956 eV energy without entropy = -416.38888988 energy(sigma->0) = -416.39019633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2548 total energy-change (2. order) :-0.1029349E-04 (-0.1221217E-07) number of electron 674.0000010 magnetization -0.0006897 augmentation part 200.1738194 magnetization -0.0005650 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.162783 electrons x Angstroem Tr[quadrupol] -14386.630240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000775 eV added-field ion interaction -1.881320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46005E-04 rms(broyden)= 0.32739E-04 rms(prec ) = 0.35827E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 12.4370 8.2826 5.2058 3.7405 2.5550 2.1778 1.8763 1.8763 1.3477 1.0537 1.0537 1.0264 0.6714 0.6714 0.7214 0.7214 0.0429 0.7164 0.6177 0.6177 0.6200 0.4780 0.4780 0.1700 0.1663 0.4076 0.4076 0.4107 0.2097 0.3559 0.3381 0.2316 0.2430 0.2462 0.2591 0.2591 0.2733 0.2841 0.3228 0.3087 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.77021955 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.79810685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40452165 PAW double counting = 61260.22586731 -59638.45909313 entropy T*S EENTRO = -0.00195974 eigenvalues EBANDS = -2517.02184863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39085986 eV energy without entropy = -416.38890012 energy(sigma->0) = -416.39020661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2786 total energy-change (2. order) :-0.1258168E-04 (-0.1991281E-07) number of electron 674.0000010 magnetization -0.0004325 augmentation part 200.1738097 magnetization -0.0002912 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.162890 electrons x Angstroem Tr[quadrupol] -14386.654547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -1.396556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12296E-03 rms(broyden)= 0.11863E-03 rms(prec ) = 0.17112E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 12.4551 8.3392 5.3278 3.7116 2.6391 2.1779 1.9122 1.9122 1.2954 1.2954 1.2883 0.9586 0.8159 0.8159 0.0401 0.7337 0.7337 0.6169 0.6169 0.6175 0.6175 0.4430 0.4430 0.4775 0.1697 0.1663 0.4195 0.3832 0.3832 0.3563 0.2096 0.2233 0.3361 0.2429 0.2456 0.2535 0.2535 0.2716 0.2827 0.3184 0.3084 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25498238 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.79834134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40452663 PAW double counting = 61260.21695693 -59638.45018750 entropy T*S EENTRO = -0.00196023 eigenvalues EBANDS = -2517.50638928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39087244 eV energy without entropy = -416.38891221 energy(sigma->0) = -416.39021903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2395 total energy-change (2. order) :-0.6132665E-05 (-0.7870382E-08) number of electron 674.0000010 magnetization -0.0004325 augmentation part 200.1738097 magnetization -0.0002912 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.162918 electrons x Angstroem Tr[quadrupol] -14386.654411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -1.396799 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25473885 Ewald energy TEWEN = 353846.53890667 -Hartree energ DENC = -403775.79965540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40454782 PAW double counting = 61260.21621580 -59638.44946265 entropy T*S EENTRO = -0.00196026 eigenvalues EBANDS = -2517.50484271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39087857 eV energy without entropy = -416.38891831 energy(sigma->0) = -416.39022515 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of 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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) -37.71889 E6 (eV) : -19.9437 E8 (eV) : -17.7752 % 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 389366.21766388733.43995************ -367.72067 -179.39960 -13.75434 Hartree399630.19442399153.54348************ -270.89166 -155.53971 29.05987 E(xc) -2990.54973 -2990.95423 -3009.28380 -0.39796 -0.24579 -0.18839 Local ************************807097.93268 625.31715 330.87581 -22.14724 n-local 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-.130E+02 -.480E-05 -.658E-04 0.106E-02 ----------------------------------------------------------------------------------------------- -.775E+02 -.542E+02 0.117E+02 0.284E-13 -.114E-12 0.909E-11 0.775E+02 0.542E+02 -.115E+02 0.816E-04 -.321E-03 -.257E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00217 6.36585 0.01935 0.000680 -0.002116 -0.005557 9.61909 8.76647 0.01607 -0.000869 -0.001742 0.000491 8.23249 6.36687 0.01749 0.000959 -0.000721 -0.006563 6.84462 8.76700 0.02508 0.002386 -0.001794 -0.004193 12.38763 3.96451 0.02069 0.002938 -0.001104 -0.002842 11.00420 1.56243 0.03037 0.001470 -0.000266 0.000603 9.61799 3.96437 0.02109 0.000652 -0.001022 -0.007766 2.68897 1.56590 0.02091 0.000852 -0.000777 -0.004206 15.16038 8.76629 0.03039 0.003782 -0.000957 -0.001560 13.77238 6.36731 0.01606 0.003031 -0.001975 -0.001612 12.38763 8.76591 0.02305 0.002965 -0.001274 0.001057 5.45920 6.36627 0.01496 0.003763 0.000809 -0.004392 8.23114 1.56255 0.02612 0.002226 0.000681 -0.002306 6.84665 3.96368 0.01936 0.002624 -0.000430 -0.008752 5.46017 1.56305 0.02509 0.000405 -0.001842 -0.007194 4.07364 3.96409 0.01545 -0.000225 -0.000202 -0.010285 12.38812 7.16116 2.31687 0.001625 -0.001277 -0.007188 11.00378 4.75789 2.31588 -0.000865 0.000506 -0.008719 9.61835 7.16442 2.31334 0.001847 -0.004297 -0.005379 13.77473 4.76053 2.30804 0.002191 -0.002445 -0.005907 11.00369 9.56109 2.32311 0.002210 0.003483 -0.007738 4.07744 2.36170 2.31845 -0.001408 0.002947 -0.007160 8.23488 9.56625 2.31352 -0.004026 -0.004177 -0.003078 12.39379 2.35866 2.32253 -0.005008 0.003138 -0.001721 8.23225 4.76050 2.31061 -0.003230 -0.001016 -0.003714 6.84441 7.16158 2.31250 0.002084 -0.004717 -0.000258 5.45907 4.75959 2.30586 -0.000616 -0.001203 -0.014801 15.16056 7.15931 2.31575 0.001938 0.001287 -0.005612 9.61926 2.35628 2.32085 -0.001685 0.005938 -0.001618 13.77379 9.56086 2.32582 0.002498 0.000429 -0.003008 6.84588 2.35928 2.32076 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1.54575 6.88346 -0.000892 -0.007125 -0.014629 4.05539 3.94140 6.84189 -0.003203 -0.004696 -0.015367 8.23134 1.54935 6.88695 0.001841 -0.004947 -0.022109 5.45473 6.34914 6.84608 -0.002330 0.014434 -0.021812 15.15446 8.75479 6.89015 -0.000875 0.000741 -0.012433 13.75427 6.36012 6.84143 -0.005131 -0.003429 -0.006745 12.38478 8.75647 6.88475 -0.004109 0.002239 -0.013618 2.68070 1.54590 6.88357 0.000429 0.000488 -0.018672 12.37842 3.95058 6.87578 0.004367 0.002446 -0.011014 10.99864 1.55008 6.88968 0.001987 0.000572 -0.017787 9.62202 3.94800 6.87040 0.011661 0.014237 -0.032937 9.61634 8.75704 6.87770 -0.000774 -0.001599 -0.009539 8.24332 6.36904 6.83013 0.027201 0.023346 -0.017490 6.84709 8.75659 6.88135 -0.004465 -0.004578 -0.008909 11.00160 6.35441 6.87525 -0.013358 -0.004810 0.000711 8.33665 3.67484 9.75500 0.357532 -1.371163 -0.073967 8.26791 5.48122 8.84248 -0.208619 0.002988 0.621221 5.55651 4.88967 9.56630 -0.102898 0.057532 -0.123188 4.70454 6.17143 9.55773 -0.181582 0.004491 0.019307 7.58489 5.01488 9.44159 0.343853 0.291358 0.509806 4.69840 5.24824 9.23826 0.179346 0.125064 0.263944 8.52508 3.25469 10.69759 -0.457725 0.653730 -0.133079 6.39897 4.44408 11.55367 -0.251654 -0.480488 0.523932 7.81070 4.58653 11.29016 0.322452 0.695917 -1.025787 ----------------------------------------------------------------------------------- total drift: -0.000321 0.000014 -0.002604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1097658038 eV energy without entropy= -454.1078055402 energy(sigma->0) = -454.10911238 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 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 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.836 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.837 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.837 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.193 7.832 48 0.365 0.273 7.198 7.836 49 0.370 0.214 7.215 7.800 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.215 7.203 7.793 53 0.364 0.216 7.209 7.789 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 0.377 0.217 7.209 7.802 61 0.376 0.216 7.202 7.793 62 0.382 0.225 7.216 7.823 63 0.375 0.214 7.205 7.793 64 0.375 0.216 7.203 7.794 65 1.083 0.745 0.368 2.196 66 1.119 0.636 0.316 2.071 67 1.154 0.644 0.348 2.146 68 1.177 0.627 0.351 2.156 69 0.153 0.624 0.000 0.777 70 0.148 0.638 0.000 0.786 71 0.153 0.627 0.000 0.780 72 0.154 0.625 0.000 0.780 73 0.530 0.673 0.089 1.293 -------------------------------------------------- tot 29.35 21.45 462.32 513.13 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): 6021.218 User time (sec): 4785.768 System time (sec): 1235.450 Elapsed time (sec): 6025.464 Maximum memory used (kb): 214984. Average memory used (kb): N/A Minor page faults: 214872 Major page faults: 0 Voluntary context switches: 3331