vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.01 20:17:31 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78 26 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 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 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.79 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 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 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78 40 2.78 51 2.80 53 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 46 2.77 39 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 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77 37 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 62 2.77 42 2.77 38 2.77 44 2.77 43 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.77 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.77 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 60 2.77 42 2.77 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.662 0.411 0.237- 66 2.75 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.79 44 2.80 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 2.17 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79 53 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.554 0.388 0.333- 71 1.15 69 1.47 73 1.92 66 1.94 66 0.466 0.567 0.302- 69 1.09 65 1.94 62 2.17 60 2.75 67 0.245 0.509 0.331- 70 0.99 68 1.56 68 0.101 0.645 0.330- 70 0.98 67 1.56 69 0.427 0.524 0.328- 66 1.09 65 1.47 70 0.151 0.551 0.317- 68 0.98 67 0.99 71 0.596 0.342 0.369- 65 1.15 72 0.348 0.458 0.398- 73 0.468 0.476 0.390- 65 1.92 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) 0.660860610 0.662968580 0.000639100 0.411066150 0.913026150 0.000557670 0.410988020 0.663081650 0.000595740 0.160831970 0.913052520 0.000878780 0.910853920 0.412891200 0.000684400 0.911145130 0.162717060 0.001047230 0.661059980 0.412871840 0.000710390 0.160995490 0.163025640 0.000682740 0.910930040 0.912997760 0.001073490 0.910656720 0.663142280 0.000557080 0.660835880 0.912963770 0.000808450 0.160890700 0.663049050 0.000518800 0.661043750 0.162747270 0.000892260 0.411142820 0.412818730 0.000645320 0.411082840 0.162772970 0.000820580 0.160975500 0.412864160 0.000479820 0.744449170 0.745795640 0.079724300 0.744700530 0.495491910 0.079695050 0.494464710 0.746128780 0.079579880 0.994524050 0.495762850 0.079395970 0.494567510 0.995787130 0.079937900 0.244700980 0.245915800 0.079717990 0.244543060 0.996247070 0.079625380 0.994973750 0.245563510 0.079888040 0.494518220 0.495795300 0.079520770 0.244373480 0.745787600 0.079621900 0.244476480 0.495689630 0.079337830 0.994633550 0.745596610 0.079737650 0.744882700 0.245387450 0.079888550 0.744481790 0.995714880 0.080055500 0.494594420 0.245670920 0.079818580 0.994940680 0.995106370 0.080338570 0.328340970 0.328231070 0.157209470 0.077822320 0.578332060 0.156741930 0.077822310 0.328293950 0.157334880 0.827908670 0.578115100 0.157163610 0.578149000 0.078754490 0.157795280 0.578029580 0.828680390 0.157574530 0.327857570 0.078922230 0.157617910 0.827733320 0.829168690 0.157507290 0.578568310 0.578328610 0.157062560 0.578997530 0.328213270 0.157245270 0.328006580 0.578540840 0.156800070 0.828597690 0.327802480 0.157550660 0.327379980 0.830034620 0.156961230 0.077911930 0.078551260 0.157774840 0.078433210 0.827874550 0.158028000 0.828334290 0.078348610 0.157944530 0.412580300 0.409875570 0.235308190 0.411753070 0.160736510 0.236851060 0.160633940 0.409896200 0.235294490 0.661761250 0.161225940 0.237049180 0.161368550 0.660841510 0.235890330 0.910900320 0.911692710 0.237146240 0.909297450 0.662169890 0.235450280 0.661006350 0.911865170 0.236925530 0.161273570 0.160806050 0.236838150 0.910773990 0.411300570 0.236597610 0.911326540 0.161316650 0.237075170 0.662114220 0.411118430 0.236646330 0.411335040 0.911937050 0.236686210 0.411931640 0.663262050 0.234875030 0.161540730 0.911850570 0.236861790 0.661350660 0.661659730 0.236601730 0.553931480 0.387859540 0.333015680 0.466176690 0.566698610 0.302239120 0.245336720 0.509447490 0.330557540 0.100846250 0.645124660 0.330247550 0.427226620 0.524277430 0.328200990 0.150918730 0.551388660 0.317387760 0.595815330 0.342060490 0.368681450 0.348308540 0.457775250 0.397541540 0.467578270 0.475508370 0.390024720 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) 0.66086061 0.66296858 0.00063910 0.41106615 0.91302615 0.00055767 0.41098802 0.66308165 0.00059574 0.16083197 0.91305252 0.00087878 0.91085392 0.41289120 0.00068440 0.91114513 0.16271706 0.00104723 0.66105998 0.41287184 0.00071039 0.16099549 0.16302564 0.00068274 0.91093004 0.91299776 0.00107349 0.91065672 0.66314228 0.00055708 0.66083588 0.91296377 0.00080845 0.16089070 0.66304905 0.00051880 0.66104375 0.16274727 0.00089226 0.41114282 0.41281873 0.00064532 0.41108284 0.16277297 0.00082058 0.16097550 0.41286416 0.00047982 0.74444917 0.74579564 0.07972430 0.74470053 0.49549191 0.07969505 0.49446471 0.74612878 0.07957988 0.99452405 0.49576285 0.07939597 0.49456751 0.99578713 0.07993790 0.24470098 0.24591580 0.07971799 0.24454306 0.99624707 0.07962538 0.99497375 0.24556351 0.07988804 0.49451822 0.49579530 0.07952077 0.24437348 0.74578760 0.07962190 0.24447648 0.49568963 0.07933783 0.99463355 0.74559661 0.07973765 0.74488270 0.24538745 0.07988855 0.74448179 0.99571488 0.08005550 0.49459442 0.24567092 0.07981858 0.99494068 0.99510637 0.08033857 0.32834097 0.32823107 0.15720947 0.07782232 0.57833206 0.15674193 0.07782231 0.32829395 0.15733488 0.82790867 0.57811510 0.15716361 0.57814900 0.07875449 0.15779528 0.57802958 0.82868039 0.15757453 0.32785757 0.07892223 0.15761791 0.82773332 0.82916869 0.15750729 0.57856831 0.57832861 0.15706256 0.57899753 0.32821327 0.15724527 0.32800658 0.57854084 0.15680007 0.82859769 0.32780248 0.15755066 0.32737998 0.83003462 0.15696123 0.07791193 0.07855126 0.15777484 0.07843321 0.82787455 0.15802800 0.82833429 0.07834861 0.15794453 0.41258030 0.40987557 0.23530819 0.41175307 0.16073651 0.23685106 0.16063394 0.40989620 0.23529449 0.66176125 0.16122594 0.23704918 0.16136855 0.66084151 0.23589033 0.91090032 0.91169271 0.23714624 0.90929745 0.66216989 0.23545028 0.66100635 0.91186517 0.23692553 0.16127357 0.16080605 0.23683815 0.91077399 0.41130057 0.23659761 0.91132654 0.16131665 0.23707517 0.66211422 0.41111843 0.23664633 0.41133504 0.91193705 0.23668621 0.41193164 0.66326205 0.23487503 0.16154073 0.91185057 0.23686179 0.66135066 0.66165973 0.23660173 0.55393148 0.38785954 0.33301568 0.46617669 0.56669861 0.30223912 0.24533672 0.50944749 0.33055754 0.10084625 0.64512466 0.33024755 0.42722662 0.52427743 0.32820099 0.15091873 0.55138866 0.31738776 0.59581533 0.34206049 0.36868145 0.34830854 0.45777525 0.39754154 0.46757827 0.47550837 0.39002472 position of ions in cartesian coordinates (Angst): 11.00202735 6.36551690 0.01856740 9.61876283 8.76645374 0.01620166 8.23234200 6.36660255 0.01730768 6.84458795 8.76670693 0.02553068 12.38738668 3.96438985 0.01988347 11.00378769 1.56233376 0.03042456 9.61783920 3.96420397 0.02063854 2.68866506 1.56529660 0.01983524 15.16054587 8.76618115 0.03118747 13.77245446 6.36718469 0.01618452 12.38758878 8.76585480 0.02348742 5.45935758 6.36628954 0.01507239 8.23110644 1.56262382 0.02592231 6.84673850 3.96369403 0.01874810 5.45995756 1.56287058 0.02383983 4.07341055 3.96413023 0.01393993 12.38791285 7.16078392 2.31618322 11.00315367 4.75748357 2.31533344 9.61820716 7.16398258 2.31198747 13.77442373 4.76008501 2.30664445 11.00331525 9.56108630 2.32238882 4.07619675 2.36116949 2.31599990 8.23386910 9.56550243 2.31330936 12.39244220 2.35778696 2.32094027 8.23108952 4.76039658 2.31027019 6.84357966 7.16070673 2.31320826 5.45831625 4.75938199 2.30495534 15.16057847 7.15887293 2.31657107 9.61873203 2.35609651 2.32095508 13.77368909 9.56039258 2.32580538 6.84538257 2.35881826 2.31892229 16.54712824 9.55454995 2.33402925 5.45981537 3.15152254 4.56731432 4.06876253 5.55287628 4.55373116 2.68268888 3.15212628 4.57095778 12.38369136 5.55079313 4.56598198 6.84645102 0.75616410 4.58433351 11.00230307 7.95660486 4.57792019 4.07242510 0.75777466 4.57918049 13.77345006 7.96129329 4.57596671 9.62046357 5.55284315 4.56304623 8.23872064 3.15135163 4.56835440 6.84368749 5.55488089 4.55542026 11.00373519 3.14740742 4.57722671 8.23088340 7.96960755 4.56010235 1.29924660 0.75421278 4.58373968 5.45886149 7.94886756 4.59109459 9.61798007 0.75226702 4.58866959 6.84636043 3.93543517 6.83627053 5.45609932 1.54331744 6.88109462 4.05317097 3.93563325 6.83587251 8.23062787 1.54801672 6.88685048 5.45241807 6.34509376 6.85318310 15.15298189 8.75365067 6.88967031 13.75199398 6.35784825 6.84039858 12.38338873 8.75530655 6.88325815 2.67944392 1.54398513 6.88071955 12.37768293 3.94911736 6.87373129 10.99803586 1.54888767 6.88760556 9.61980751 3.94736854 6.87514672 9.61570662 8.75599671 6.87630533 8.24380386 6.36833466 6.82368618 6.84578296 8.75516637 6.88140635 11.00020494 6.35294993 6.87385098 8.29146194 3.72404746 9.67490880 8.30991873 5.44117729 8.78077549 5.54411964 4.89147858 9.60349390 4.69428789 6.19418785 9.59448794 7.64292359 5.03386879 9.53503044 4.72981567 5.29417825 9.22088002 8.50193924 3.28430622 10.71108545 6.39931537 4.39534569 11.54954068 7.81994945 4.56561089 11.33115893 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4616 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4225863E+04 (-0.2538313E+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] -14385.917819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847519 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -404205.03731168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79623755 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00084102 eigenvalues EBANDS = 2477.81938072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.86299804 eV energy without entropy = 4225.86383906 energy(sigma->0) = 4225.86327838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.4328198E+04 (-0.3923885E+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] -14385.917819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847519 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -404205.03731168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79623755 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00285856 eigenvalues EBANDS = -1850.38231995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.33500306 eV energy without entropy = -102.33786162 energy(sigma->0) = -102.33595591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3233034E+03 (-0.3026256E+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] -14385.917819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847519 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -404205.03731168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79623755 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00718727 eigenvalues EBANDS = -2173.69004577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.63840016 eV energy without entropy = -425.64558743 energy(sigma->0) = -425.64079592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8594994E+01 (-0.8486353E+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] -14385.917819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847519 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -404205.03731168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79623755 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00992047 eigenvalues EBANDS = -2182.28777284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.23339404 eV energy without entropy = -434.24331450 energy(sigma->0) = -434.23670086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.3011725E+00 (-0.3002705E+00) number of electron 674.0000009 magnetization 69.7848132 augmentation part 188.6350187 magnetization 54.6055269 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14385.917819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98943E+01 rms(broyden)= 0.98939E+01 rms(prec ) = 0.99634E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65847519 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -404205.03731168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.79623755 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01024408 eigenvalues EBANDS = -2182.58926895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.53456653 eV energy without entropy = -434.54481061 energy(sigma->0) = -434.53798122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9685 total energy-change (2. order) : 0.5673798E+02 (-0.1145424E+02) number of electron 674.0000009 magnetization 66.5931873 augmentation part 198.5171647 magnetization 48.0621963 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.180287 electrons x Angstroem Tr[quadrupol] -14376.644038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000951 eV added-field ion interaction 1.544612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68169E+01 rms(broyden)= 0.68167E+01 rms(prec ) = 0.70481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0484 1.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.19597607 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403471.04950607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.85279653 PAW double counting = 52017.99089742 -50309.21978094 entropy T*S EENTRO = 0.00102180 eigenvalues EBANDS = -2779.34312330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.79658491 eV energy without entropy = -377.79760671 energy(sigma->0) = -377.79692551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) :-0.1639907E+03 (-0.1933397E+02) number of electron 674.0000009 magnetization 63.9805799 augmentation part 192.7363757 magnetization 50.4792963 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.790157 electrons x Angstroem Tr[quadrupol] -14396.728186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.227748 eV added-field ion interaction -48.878890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97439E+01 rms(broyden)= 0.97436E+01 rms(prec ) = 0.11575E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 1.3749 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.54567679 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -404243.58093751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.45510737 PAW double counting = 56920.46612683 -55255.88499084 entropy T*S EENTRO = 0.00333393 eigenvalues EBANDS = -2062.56668920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -541.78723906 eV energy without entropy = -541.79057298 energy(sigma->0) = -541.78835037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.5680465E+02 (-0.9517631E+01) number of electron 674.0000010 magnetization 62.5270449 augmentation part 198.5438593 magnetization 48.3389623 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.879339 electrons x Angstroem Tr[quadrupol] -14393.453500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.242540 eV added-field ion interaction 84.804548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79343E+01 rms(broyden)= 0.79336E+01 rms(prec ) = 0.10001E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7584 1.6158 0.4499 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.21432282 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403789.22621930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57823588 PAW double counting = 59821.15364077 -58189.67687915 entropy T*S EENTRO = -0.01519801 eigenvalues EBANDS = -2563.78562556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -484.98258896 eV energy without entropy = -484.96739095 energy(sigma->0) = -484.97752296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.6749923E+02 (-0.4250089E+01) number of electron 674.0000009 magnetization 60.3160756 augmentation part 201.1608341 magnetization 50.5080336 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.647971 electrons x Angstroem Tr[quadrupol] -14380.879865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079451 eV added-field ion interaction -53.454234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55766E+01 rms(broyden)= 0.55759E+01 rms(prec ) = 0.77356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7828 1.9501 0.7307 0.3182 0.1324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.11863007 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403560.57382455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22626293 PAW double counting = 60907.98211855 -59288.49370855 entropy T*S EENTRO = 0.01974200 eigenvalues EBANDS = -2575.53770982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48335578 eV energy without entropy = -417.50309778 energy(sigma->0) = -417.48993645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10497 total energy-change (2. order) : 0.7150698E+01 (-0.4848794E+01) number of electron 674.0000010 magnetization 58.0281712 augmentation part 200.3929729 magnetization 41.6387649 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.283494 electrons x Angstroem Tr[quadrupol] -14395.564542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048193 eV added-field ion interaction 41.631930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51300E+01 rms(broyden)= 0.51297E+01 rms(prec ) = 0.63698E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 2.2058 0.8256 0.3543 0.2654 0.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.23605118 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403836.02757969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.02059890 PAW double counting = 61701.74165602 -60087.23837282 entropy T*S EENTRO = 0.00377339 eigenvalues EBANDS = -2382.84391825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.33265769 eV energy without entropy = -410.33643108 energy(sigma->0) = -410.33391549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9624 total energy-change (2. order) : 0.2852639E+02 (-0.8795471E+00) number of electron 674.0000010 magnetization 57.1638358 augmentation part 200.6068760 magnetization 42.5481693 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.185261 electrons x Angstroem Tr[quadrupol] -14394.395673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001004 eV added-field ion interaction 2.692722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33739E+01 rms(broyden)= 0.33738E+01 rms(prec ) = 0.39142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7007 1.9330 0.8009 0.8009 0.2765 0.2765 0.1162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.34403279 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403892.43957276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.55124355 PAW double counting = 62310.72728814 -60700.27444768 entropy T*S EENTRO = 0.00968036 eigenvalues EBANDS = -2257.49962858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.80627058 eV energy without entropy = -381.81595095 energy(sigma->0) = -381.80949737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.5775550E+01 (-0.6090947E+00) number of electron 674.0000010 magnetization 56.0739644 augmentation part 200.9118089 magnetization 40.8875646 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.280080 electrons x Angstroem Tr[quadrupol] -14391.356464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002295 eV added-field ion interaction -0.943017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26852E+01 rms(broyden)= 0.26851E+01 rms(prec ) = 0.33565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6606 1.8163 0.9043 0.9043 0.1151 0.3355 0.2744 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70700300 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403824.64882472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.33051044 PAW double counting = 61730.47904850 -60111.68304627 entropy T*S EENTRO = 0.00287715 eigenvalues EBANDS = -2325.99342227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.03072059 eV energy without entropy = -376.03359773 energy(sigma->0) = -376.03167963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) : 0.2504106E+01 (-0.3611188E+00) number of electron 674.0000010 magnetization 54.7826813 augmentation part 200.8305913 magnetization 38.4535836 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.127617 electrons x Angstroem Tr[quadrupol] -14389.550040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000476 eV added-field ion interaction 0.712600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15883E+01 rms(broyden)= 0.15882E+01 rms(prec ) = 0.18043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6441 1.9238 0.8979 0.8979 0.5809 0.2695 0.2695 0.1153 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.36443855 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403793.48592506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.78163509 PAW double counting = 61578.05424310 -59956.16117883 entropy T*S EENTRO = -0.00322402 eigenvalues EBANDS = -2357.85173698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.52661457 eV energy without entropy = -373.52339055 energy(sigma->0) = -373.52553990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) :-0.1954472E+01 (-0.1655003E+00) number of electron 674.0000010 magnetization 53.5396608 augmentation part 200.7936462 magnetization 37.6066864 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.198022 electrons x Angstroem Tr[quadrupol] -14389.330541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001147 eV added-field ion interaction -1.105733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12420E+01 rms(broyden)= 0.12418E+01 rms(prec ) = 0.13407E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6091 1.9578 0.8993 0.8993 0.5170 0.3034 0.3034 0.1153 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54543491 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403792.15482081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.30375889 PAW double counting = 61735.87930627 -60115.15644737 entropy T*S EENTRO = -0.01690013 eigenvalues EBANDS = -2355.65655203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.48108669 eV energy without entropy = -375.46418655 energy(sigma->0) = -375.47545331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10327 total energy-change (2. order) :-0.4450609E+01 (-0.9496251E-01) number of electron 674.0000010 magnetization 51.2145613 augmentation part 200.7712616 magnetization 34.9364376 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.282611 electrons x Angstroem Tr[quadrupol] -14389.723917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002337 eV added-field ion interaction -1.578068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11892E+01 rms(broyden)= 0.11892E+01 rms(prec ) = 0.13673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6506 1.9995 0.9343 0.9343 0.6590 0.6590 0.4573 0.2724 0.2724 0.1152 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.07191012 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403803.52304797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.08494945 PAW double counting = 61812.09341596 -60192.02518788 entropy T*S EENTRO = -0.00332780 eigenvalues EBANDS = -2344.40554122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.93169577 eV energy without entropy = -379.92836796 energy(sigma->0) = -379.93058650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11371 total energy-change (2. order) :-0.5452674E+01 (-0.2278947E+00) number of electron 674.0000010 magnetization 47.9520590 augmentation part 200.5678096 magnetization 32.3601680 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.166182 electrons x Angstroem Tr[quadrupol] -14390.748501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000808 eV added-field ion interaction -0.432119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11110E+01 rms(broyden)= 0.11110E+01 rms(prec ) = 0.11823E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7307 2.1828 1.3312 1.3312 0.9460 0.5711 0.5711 0.1152 0.2759 0.2759 0.2053 0.2318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21938797 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403837.35627173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.64082415 PAW double counting = 61869.70342322 -60249.98854900 entropy T*S EENTRO = 0.00086283 eigenvalues EBANDS = -2313.37918126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38437024 eV energy without entropy = -385.38523306 energy(sigma->0) = -385.38465784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.5675108E+01 (-0.2229413E+00) number of electron 674.0000010 magnetization 46.3359978 augmentation part 200.3425390 magnetization 31.4200573 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.058778 electrons x Angstroem Tr[quadrupol] -14391.535798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -0.854326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98218E+00 rms(broyden)= 0.98215E+00 rms(prec ) = 0.10431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 2.2552 1.3713 1.3713 1.0382 0.5124 0.5124 0.4214 0.1152 0.2727 0.2727 0.2005 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79788788 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403871.03924049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.18171437 PAW double counting = 61900.00741681 -60280.36239873 entropy T*S EENTRO = -0.00176612 eigenvalues EBANDS = -2281.41822560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.05947831 eV energy without entropy = -391.05771218 energy(sigma->0) = -391.05888960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10251 total energy-change (2. order) :-0.1190679E+01 (-0.4721127E-01) number of electron 674.0000010 magnetization 44.1543170 augmentation part 200.2842265 magnetization 29.4764068 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.102857 electrons x Angstroem Tr[quadrupol] -14391.423852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000310 eV added-field ion interaction -1.495002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83274E+00 rms(broyden)= 0.83273E+00 rms(prec ) = 0.89061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7174 2.2287 1.4830 1.1993 1.1993 0.6340 0.6340 0.5446 0.1152 0.2734 0.2734 0.3181 0.2229 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15700332 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403872.49674033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.76589529 PAW double counting = 61842.65660022 -60222.25269515 entropy T*S EENTRO = -0.00139651 eigenvalues EBANDS = -2280.85395725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.25015683 eV energy without entropy = -392.24876032 energy(sigma->0) = -392.24969133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.2986029E+01 (-0.7744431E-01) number of electron 674.0000010 magnetization 42.2813495 augmentation part 200.2362284 magnetization 28.3159664 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.141659 electrons x Angstroem Tr[quadrupol] -14391.155724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000587 eV added-field ion interaction -2.058971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71395E+00 rms(broyden)= 0.71394E+00 rms(prec ) = 0.80366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7137 2.0927 2.0927 1.0289 1.0289 0.7434 0.7434 0.4639 0.4639 0.1152 0.2756 0.2756 0.2012 0.2382 0.2284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.59275643 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403868.15689658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.00891527 PAW double counting = 61705.74735342 -60083.57882731 entropy T*S EENTRO = 0.00131069 eigenvalues EBANDS = -2287.62593094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.23618543 eV energy without entropy = -395.23749612 energy(sigma->0) = -395.23662233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11126 total energy-change (2. order) :-0.2580124E+01 (-0.4961624E-01) number of electron 674.0000010 magnetization 41.6903718 augmentation part 200.1999514 magnetization 28.3754077 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.148025 electrons x Angstroem Tr[quadrupol] -14390.986183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000641 eV added-field ion interaction -5.684712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62904E+00 rms(broyden)= 0.62903E+00 rms(prec ) = 0.70456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 2.1040 2.1040 1.0125 1.0125 0.7815 0.7815 0.4647 0.4647 0.1152 0.2785 0.2785 0.2344 0.2344 0.2063 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.96696131 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403867.52242557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.19659087 PAW double counting = 61621.46495022 -59998.15132224 entropy T*S EENTRO = -0.00960579 eigenvalues EBANDS = -2286.53659198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.81630961 eV energy without entropy = -397.80670382 energy(sigma->0) = -397.81310768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.8220184E+00 (-0.6861971E-02) number of electron 674.0000010 magnetization 39.6877545 augmentation part 200.1912162 magnetization 26.6509490 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.145462 electrons x Angstroem Tr[quadrupol] -14390.971688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000619 eV added-field ion interaction -7.322278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60577E+00 rms(broyden)= 0.60577E+00 rms(prec ) = 0.66808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7291 2.1970 2.1970 1.0421 1.0421 0.9572 0.9572 0.5397 0.5397 0.5303 0.1152 0.3411 0.2741 0.2741 0.2423 0.2014 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.32941791 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403867.95675282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.50092624 PAW double counting = 61613.09741126 -59989.64626564 entropy T*S EENTRO = -0.01404538 eigenvalues EBANDS = -2284.72415317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.63832803 eV energy without entropy = -398.62428265 energy(sigma->0) = -398.63364624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) :-0.1595205E+01 (-0.3269340E-01) number of electron 674.0000010 magnetization 35.2371369 augmentation part 200.1737071 magnetization 23.0669825 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.135230 electrons x Angstroem Tr[quadrupol] -14391.205299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction -7.614192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57964E+00 rms(broyden)= 0.57964E+00 rms(prec ) = 0.63081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7898 2.9596 2.1474 1.3596 1.3596 0.8831 0.8831 0.6493 0.5967 0.5967 0.3940 0.1152 0.2749 0.2749 0.2745 0.2427 0.2009 0.2137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.03758805 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403871.74101324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.33491737 PAW double counting = 61603.78153791 -59980.20137469 entropy T*S EENTRO = -0.02212548 eigenvalues EBANDS = -2281.19819622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.23353272 eV energy without entropy = -400.21140724 energy(sigma->0) = -400.22615756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13582 total energy-change (2. order) :-0.3238939E+01 (-0.1232188E+00) number of electron 674.0000010 magnetization 29.5760968 augmentation part 200.1248799 magnetization 19.1324360 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.128965 electrons x Angstroem Tr[quadrupol] -14391.634710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000487 eV added-field ion interaction -6.876627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55892E+00 rms(broyden)= 0.55891E+00 rms(prec ) = 0.62235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 4.2771 2.1545 1.4767 1.4767 0.8471 0.8471 0.7541 0.6188 0.6188 0.5026 0.1152 0.2745 0.2745 0.3153 0.2667 0.2339 0.2015 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.77520071 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403876.38017124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.98122995 PAW double counting = 61553.75949326 -59929.73719658 entropy T*S EENTRO = -0.01814474 eigenvalues EBANDS = -2278.62801663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.47247169 eV energy without entropy = -403.45432696 energy(sigma->0) = -403.46642345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14242 total energy-change (2. order) :-0.3742751E+01 (-0.1607954E+00) number of electron 674.0000010 magnetization 24.0537126 augmentation part 199.9930402 magnetization 15.5982600 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.144611 electrons x Angstroem Tr[quadrupol] -14391.972558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000612 eV added-field ion interaction -7.279440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57779E+00 rms(broyden)= 0.57778E+00 rms(prec ) = 0.65743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 6.3674 2.1443 1.5661 1.5661 0.8751 0.8751 0.7588 0.6067 0.6067 0.5624 0.4163 0.1152 0.2747 0.2747 0.3116 0.2453 0.2182 0.2013 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.37226252 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403874.91594186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10312449 PAW double counting = 61462.85397209 -59838.13172273 entropy T*S EENTRO = -0.01821098 eigenvalues EBANDS = -2281.25383995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.21522283 eV energy without entropy = -407.19701185 energy(sigma->0) = -407.20915251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13940 total energy-change (2. order) :-0.2314956E+01 (-0.1135179E+00) number of electron 674.0000010 magnetization 21.3320239 augmentation part 199.9275959 magnetization 15.2289435 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.153920 electrons x Angstroem Tr[quadrupol] -14392.242167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000693 eV added-field ion interaction -6.370339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57839E+00 rms(broyden)= 0.57837E+00 rms(prec ) = 0.64033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 7.2201 2.1422 1.6036 1.6036 0.8930 0.8930 0.5964 0.5964 0.6088 0.5616 0.5616 0.1152 0.2749 0.2749 0.3227 0.2495 0.2263 0.2012 0.2099 0.1583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.28128275 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403866.42357510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12501839 PAW double counting = 61392.59921704 -59767.65552177 entropy T*S EENTRO = -0.02692461 eigenvalues EBANDS = -2291.20480885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.53017857 eV energy without entropy = -409.50325396 energy(sigma->0) = -409.52120370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11694 total energy-change (2. order) :-0.1045903E+01 (-0.2212422E-01) number of electron 674.0000010 magnetization 22.2090467 augmentation part 199.9159330 magnetization 17.4594135 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.167341 electrons x Angstroem Tr[quadrupol] -14392.354441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000819 eV added-field ion interaction -5.927217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56485E+00 rms(broyden)= 0.56484E+00 rms(prec ) = 0.61968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 7.0773 2.1455 1.5658 1.5658 0.8814 0.8814 0.7362 0.5996 0.5996 0.3341 0.5601 0.5601 0.1152 0.2747 0.2747 0.3224 0.2555 0.2341 0.2117 0.2012 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.72427838 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403858.89968982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07114443 PAW double counting = 61370.58473152 -59745.82183994 entropy T*S EENTRO = -0.02599962 eigenvalues EBANDS = -2298.98384017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.57608164 eV energy without entropy = -410.55008202 energy(sigma->0) = -410.56741510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.2996930E+00 (-0.2565531E-02) number of electron 674.0000010 magnetization 24.9279173 augmentation part 199.9230708 magnetization 19.6237933 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.151731 electrons x Angstroem Tr[quadrupol] -14392.395908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000674 eV added-field ion interaction -4.921605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54083E+00 rms(broyden)= 0.54083E+00 rms(prec ) = 0.58757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 6.8936 2.1300 1.5390 1.5103 1.5103 0.8717 0.8717 0.7860 0.6052 0.6052 0.6236 0.6236 0.1152 0.3577 0.2746 0.2746 0.3115 0.2533 0.2370 0.2013 0.2118 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.73003628 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403862.16374107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80333896 PAW double counting = 61371.56619049 -59746.63519068 entropy T*S EENTRO = -0.02858264 eigenvalues EBANDS = -2296.92295960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87577469 eV energy without entropy = -410.84719205 energy(sigma->0) = -410.86624714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11591 total energy-change (2. order) : 0.2618181E+00 (-0.1028027E-01) number of electron 674.0000010 magnetization 26.7589404 augmentation part 199.9264852 magnetization 19.8595493 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.134664 electrons x Angstroem Tr[quadrupol] -14392.353529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000531 eV added-field ion interaction -5.171596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52776E+00 rms(broyden)= 0.52776E+00 rms(prec ) = 0.57418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 6.8045 2.5956 2.1360 1.4893 1.4893 0.8796 0.8796 0.6188 0.6188 0.7246 0.6607 0.6607 0.4009 0.1152 0.2746 0.2746 0.3327 0.2780 0.2518 0.2317 0.2014 0.2112 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.48018777 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403869.74695264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23457797 PAW double counting = 61388.11850962 -59763.03328624 entropy T*S EENTRO = -0.02176811 eigenvalues EBANDS = -2289.42035855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61395660 eV energy without entropy = -410.59218849 energy(sigma->0) = -410.60670056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10604 total energy-change (2. order) : 0.1633523E+00 (-0.3695680E-02) number of electron 674.0000010 magnetization 30.3751928 augmentation part 199.9244397 magnetization 22.5674453 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.131005 electrons x Angstroem Tr[quadrupol] -14392.339438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000502 eV added-field ion interaction -5.421921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52509E+00 rms(broyden)= 0.52509E+00 rms(prec ) = 0.57156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 6.6373 4.3069 2.1590 1.4650 1.4650 0.9133 0.9133 0.6576 0.6576 0.6685 0.6685 0.6474 0.5298 0.1152 0.3640 0.2747 0.2747 0.3039 0.2529 0.2343 0.2118 0.2013 0.1810 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.22989205 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403873.14460750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54104532 PAW double counting = 61400.26788304 -59775.16689221 entropy T*S EENTRO = -0.01311363 eigenvalues EBANDS = -2285.93994491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45060427 eV energy without entropy = -410.43749064 energy(sigma->0) = -410.44623306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) : 0.2496019E+00 (-0.7247884E-02) number of electron 674.0000010 magnetization 26.5675983 augmentation part 199.9070154 magnetization 17.5148395 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.122909 electrons x Angstroem Tr[quadrupol] -14392.382677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction -5.453597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58469E+00 rms(broyden)= 0.58468E+00 rms(prec ) = 0.61623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9402 7.1994 2.1358 1.6289 1.4749 1.4749 1.1938 0.9140 0.9140 0.7630 0.7630 0.6348 0.6348 0.6422 0.5370 0.1152 0.3574 0.2746 0.2746 0.3044 0.2528 0.2354 0.2117 0.2013 0.1806 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19827524 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403878.30888807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11012138 PAW double counting = 61423.48680085 -59798.40014131 entropy T*S EENTRO = -0.00806532 eigenvalues EBANDS = -2281.05423866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20100232 eV energy without entropy = -410.19293700 energy(sigma->0) = -410.19831388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) :-0.4196334E+00 (-0.6622759E-02) number of electron 674.0000010 magnetization 15.6206108 augmentation part 199.9110252 magnetization 7.8273434 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.125152 electrons x Angstroem Tr[quadrupol] -14392.274942 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -5.553099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53816E+00 rms(broyden)= 0.53816E+00 rms(prec ) = 0.57798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0897 9.9933 2.0763 2.0763 2.1025 1.4968 1.4968 0.9995 0.9995 0.8720 0.8720 0.6247 0.6247 0.5989 0.5989 0.3749 0.1152 0.2746 0.2746 0.3148 0.2836 0.2523 0.2357 0.2115 0.2014 0.1836 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.09875749 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403869.23465389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.45388060 PAW double counting = 61396.96784516 -59771.94270767 entropy T*S EENTRO = -0.01178689 eigenvalues EBANDS = -2289.72710414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62063576 eV energy without entropy = -410.60884887 energy(sigma->0) = -410.61670680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15096 total energy-change (2. order) :-0.5568380E+00 (-0.8327217E-01) number of electron 674.0000010 magnetization 6.9641857 augmentation part 199.9323881 magnetization 4.3117493 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.102020 electrons x Angstroem Tr[quadrupol] -14391.948912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction -3.309167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57236E+00 rms(broyden)= 0.57232E+00 rms(prec ) = 0.57987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2562 14.5526 2.3186 2.3186 2.1351 1.4672 1.4672 1.0918 1.0918 0.8456 0.8456 0.6283 0.6283 0.6018 0.6018 0.4717 0.1152 0.2746 0.2746 0.3384 0.3145 0.2724 0.2535 0.2346 0.2115 0.2013 0.1831 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.34284336 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403827.24608009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43697344 PAW double counting = 61330.72071835 -59706.58970129 entropy T*S EENTRO = -0.01021629 eigenvalues EBANDS = -2332.60714479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17747372 eV energy without entropy = -411.16725743 energy(sigma->0) = -411.17406829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14176 total energy-change (2. order) :-0.1461974E+01 (-0.3098209E-01) number of electron 674.0000010 magnetization 4.3757347 augmentation part 200.0003974 magnetization 3.3569948 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.076337 electrons x Angstroem Tr[quadrupol] -14391.359855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction -1.565063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32411E+00 rms(broyden)= 0.32410E+00 rms(prec ) = 0.33205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 15.7583 2.2928 2.2928 2.1182 1.4844 1.4844 1.1165 1.1165 0.7839 0.7839 0.6391 0.6391 0.6182 0.6182 0.5309 0.1152 0.2746 0.2746 0.3308 0.3308 0.2981 0.2594 0.2349 0.2349 0.2013 0.2118 0.1828 0.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08708104 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403792.65048774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70203885 PAW double counting = 61272.72570411 -59649.10668927 entropy T*S EENTRO = 0.01253212 eigenvalues EBANDS = -2368.18476054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.63944785 eV energy without entropy = -412.65197997 energy(sigma->0) = -412.64362523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10938 total energy-change (2. order) :-0.6856439E+00 (-0.3741087E-02) number of electron 674.0000010 magnetization 5.0356214 augmentation part 200.0345601 magnetization 4.4867505 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.076553 electrons x Angstroem Tr[quadrupol] -14390.993941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -1.797879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25574E+00 rms(broyden)= 0.25573E+00 rms(prec ) = 0.26505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2569 15.9118 2.3294 2.3294 2.0284 1.5325 1.5325 1.1488 1.1488 0.7793 0.7793 0.6841 0.6841 0.5930 0.5930 0.6159 0.5283 0.4144 0.1152 0.2746 0.2746 0.3266 0.3076 0.2580 0.2519 0.2347 0.2116 0.2013 0.1829 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.85426465 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403775.76630934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88819238 PAW double counting = 61276.91166588 -59653.66513742 entropy T*S EENTRO = 0.00207255 eigenvalues EBANDS = -2384.32497408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32509180 eV energy without entropy = -413.32716435 energy(sigma->0) = -413.32578265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) :-0.1929612E+00 (-0.1416362E-02) number of electron 674.0000010 magnetization 5.4746536 augmentation part 200.0472361 magnetization 4.8333519 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.076241 electrons x Angstroem Tr[quadrupol] -14390.828792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction -1.790567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24644E+00 rms(broyden)= 0.24644E+00 rms(prec ) = 0.25827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 17.4190 2.4580 2.4580 1.7264 1.7264 1.7387 1.2387 1.2387 0.9107 0.9107 0.7172 0.7172 0.6172 0.6172 0.6649 0.5700 0.4152 0.1152 0.2746 0.2746 0.3411 0.3099 0.2699 0.2525 0.2350 0.2115 0.2014 0.1829 0.1787 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86157750 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403769.46193631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63156846 PAW double counting = 61316.64269458 -59693.80279229 entropy T*S EENTRO = 0.00420665 eigenvalues EBANDS = -2390.16850521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51805303 eV energy without entropy = -413.52225967 energy(sigma->0) = -413.51945524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11002 total energy-change (2. order) :-0.3674455E+00 (-0.2549850E-02) number of electron 674.0000010 magnetization 3.1152278 augmentation part 200.0841649 magnetization 2.4254069 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.062460 electrons x Angstroem Tr[quadrupol] -14390.439392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -1.094189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21807E+00 rms(broyden)= 0.21806E+00 rms(prec ) = 0.22990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 19.9155 2.3529 2.3529 2.0734 2.0734 1.3177 1.3177 1.3758 0.9390 0.9390 0.7128 0.7128 0.6272 0.6272 0.6191 0.6191 0.5162 0.1152 0.3543 0.2746 0.2746 0.3278 0.3011 0.2571 0.2462 0.2352 0.2116 0.2013 0.1828 0.1788 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55801104 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403752.76945426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08483717 PAW double counting = 61381.30653187 -59759.30666554 entropy T*S EENTRO = 0.00548866 eigenvalues EBANDS = -2406.53938100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88549850 eV energy without entropy = -413.89098716 energy(sigma->0) = -413.88732805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.5072540E+00 (-0.3636590E-02) number of electron 674.0000010 magnetization 1.5756990 augmentation part 200.1390614 magnetization 1.3080034 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.042695 electrons x Angstroem Tr[quadrupol] -14389.865834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -0.365793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11478E+00 rms(broyden)= 0.11478E+00 rms(prec ) = 0.12340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 20.9939 2.2284 2.2284 2.2399 2.2399 1.4033 1.4033 1.3235 1.0203 1.0203 0.7924 0.7924 0.6234 0.6234 0.6338 0.6338 0.6275 0.1152 0.3972 0.3656 0.2746 0.2746 0.3111 0.2968 0.2540 0.2483 0.2347 0.2116 0.2013 0.1829 0.1788 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28646832 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403727.04446842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.34979487 PAW double counting = 61394.43407148 -59773.08302816 entropy T*S EENTRO = -0.00122306 eigenvalues EBANDS = -2432.10950108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39275247 eV energy without entropy = -414.39152941 energy(sigma->0) = -414.39234478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11153 total energy-change (2. order) :-0.6063297E+00 (-0.2704119E-02) number of electron 674.0000010 magnetization 1.3441962 augmentation part 200.1694266 magnetization 1.3477275 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.006904 electrons x Angstroem Tr[quadrupol] -14389.198419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.285740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99202E-01 rms(broyden)= 0.99199E-01 rms(prec ) = 0.11050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 21.3621 2.3322 2.3322 2.1248 2.1248 1.4546 1.4546 1.3505 1.0970 1.0970 0.8400 0.8400 0.6229 0.6229 0.6835 0.6300 0.6300 0.1152 0.4140 0.3906 0.2746 0.2746 0.3410 0.3156 0.2834 0.2555 0.2448 0.2349 0.2116 0.2013 0.1829 0.1788 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36657300 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403705.03607688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63703661 PAW double counting = 61388.30914352 -59767.15901268 entropy T*S EENTRO = -0.00242496 eigenvalues EBANDS = -2453.88945435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99908217 eV energy without entropy = -414.99665721 energy(sigma->0) = -414.99827385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11082 total energy-change (2. order) :-0.3530354E+00 (-0.2229969E-02) number of electron 674.0000010 magnetization 1.4218827 augmentation part 200.1798641 magnetization 1.4437959 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.019041 electrons x Angstroem Tr[quadrupol] -14388.643986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.072127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89481E-01 rms(broyden)= 0.89479E-01 rms(prec ) = 0.10268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 21.7563 2.3790 2.3790 2.0280 2.0280 1.4434 1.4434 1.4449 1.1733 1.1733 0.8823 0.8823 0.6934 0.6934 0.6250 0.6250 0.6609 0.5249 0.4785 0.1152 0.3598 0.2746 0.2746 0.3219 0.3002 0.2691 0.2521 0.2437 0.2347 0.2116 0.2013 0.1829 0.1788 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72443152 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403686.93928406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23736840 PAW double counting = 61391.86103779 -59770.75064397 entropy T*S EENTRO = -0.00270818 eigenvalues EBANDS = -2473.25745260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35211753 eV energy without entropy = -415.34940934 energy(sigma->0) = -415.35121480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10807 total energy-change (2. order) :-0.5404098E-01 (-0.1074707E-02) number of electron 674.0000010 magnetization 1.2563103 augmentation part 200.1801688 magnetization 1.2430932 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.026187 electrons x Angstroem Tr[quadrupol] -14388.275660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 1.630745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90154E-01 rms(broyden)= 0.90153E-01 rms(prec ) = 0.10020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 22.1059 2.4645 2.4645 2.0052 2.0052 1.8097 1.3896 1.3896 1.1320 1.1320 0.9182 0.9182 0.7624 0.7624 0.6237 0.6237 0.6086 0.6086 0.4694 0.1152 0.2746 0.2746 0.3570 0.3322 0.3066 0.2810 0.2539 0.2463 0.2348 0.2116 0.2013 0.1829 0.1788 0.1976 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28303981 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403676.16298275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18121599 PAW double counting = 61392.19481598 -59770.99763793 entropy T*S EENTRO = -0.00232158 eigenvalues EBANDS = -2484.67742159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40615851 eV energy without entropy = -415.40383692 energy(sigma->0) = -415.40538464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) :-0.2673306E-01 (-0.1062148E-02) number of electron 674.0000010 magnetization 0.7935474 augmentation part 200.1804898 magnetization 0.7857274 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.029971 electrons x Angstroem Tr[quadrupol] -14387.845478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.955785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69859E-01 rms(broyden)= 0.69858E-01 rms(prec ) = 0.74001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 22.4293 2.5411 2.5411 2.0325 2.0325 2.0947 1.3643 1.3643 1.3264 0.9554 0.9554 0.9351 0.7940 0.7940 0.6210 0.6210 0.6030 0.5531 0.5531 0.4435 0.1152 0.3689 0.2746 0.2746 0.3220 0.3014 0.2720 0.2537 0.2447 0.2348 0.2116 0.2013 0.1829 0.1788 0.1691 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60807289 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403663.43584936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15055520 PAW double counting = 61387.94966607 -59766.61192580 entropy T*S EENTRO = -0.00189241 eigenvalues EBANDS = -2497.86665174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43289156 eV energy without entropy = -415.43099915 energy(sigma->0) = -415.43226076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.8279230E-01 (-0.9490025E-03) number of electron 674.0000010 magnetization 0.4533076 augmentation part 200.1836269 magnetization 0.5084034 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.029770 electrons x Angstroem Tr[quadrupol] -14387.367817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.853876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60313E-01 rms(broyden)= 0.60312E-01 rms(prec ) = 0.62791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 22.7297 3.0563 2.4768 2.4768 2.0746 2.0746 1.3849 1.3849 1.2750 1.0137 1.0137 0.8568 0.8568 0.6224 0.6224 0.7368 0.7368 0.6601 0.6601 0.4673 0.1152 0.2746 0.2746 0.3609 0.3438 0.3121 0.2952 0.2677 0.2525 0.2438 0.2347 0.2116 0.2013 0.1829 0.1788 0.1695 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50616488 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403649.27049991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04823424 PAW double counting = 61382.84318462 -59761.39428959 entropy T*S EENTRO = -0.00132107 eigenvalues EBANDS = -2512.02229061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51568386 eV energy without entropy = -415.51436279 energy(sigma->0) = -415.51524350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11924 total energy-change (2. order) :-0.1333838E+00 (-0.1406121E-02) number of electron 674.0000010 magnetization 0.5400172 augmentation part 200.1827721 magnetization 0.6149744 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.031337 electrons x Angstroem Tr[quadrupol] -14386.798491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.857945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54645E-01 rms(broyden)= 0.54645E-01 rms(prec ) = 0.57961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 22.8855 4.0828 2.3169 2.3169 2.0819 2.0819 1.4175 1.4175 1.3853 1.0758 1.0758 0.8980 0.8980 0.7766 0.7766 0.6239 0.6239 0.6229 0.6229 0.5562 0.4269 0.1152 0.3776 0.2746 0.2746 0.3296 0.3091 0.2882 0.2601 0.2514 0.2445 0.2347 0.2116 0.2013 0.1829 0.1788 0.1694 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51023097 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403632.38236824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90187447 PAW double counting = 61375.74905306 -59754.10419788 entropy T*S EENTRO = -0.00075407 eigenvalues EBANDS = -2529.09803959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64906770 eV energy without entropy = -415.64831363 energy(sigma->0) = -415.64881634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11687 total energy-change (2. order) :-0.1120503E+00 (-0.9616846E-03) number of electron 674.0000010 magnetization 0.4514934 augmentation part 200.1778756 magnetization 0.4587284 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.024405 electrons x Angstroem Tr[quadrupol] -14386.347697 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.301338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42407E-01 rms(broyden)= 0.42406E-01 rms(prec ) = 0.48381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 23.0592 5.2128 2.0473 2.0473 2.1608 2.1608 1.9817 1.3921 1.3921 1.1088 1.1088 0.9282 0.9282 0.8390 0.8390 0.6228 0.6228 0.6907 0.6089 0.6089 0.4576 0.1152 0.3840 0.3535 0.2746 0.2746 0.3203 0.3001 0.2812 0.2545 0.2521 0.2433 0.2347 0.2116 0.2013 0.1829 0.1788 0.1693 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95363509 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403619.73992419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78006701 PAW double counting = 61376.09683467 -59754.32411302 entropy T*S EENTRO = -0.00051587 eigenvalues EBANDS = -2541.30223527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76111801 eV energy without entropy = -415.76060213 energy(sigma->0) = -415.76094605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11303 total energy-change (2. order) :-0.1053309E+00 (-0.4834694E-03) number of electron 674.0000010 magnetization 0.2989057 augmentation part 200.1762543 magnetization 0.2831228 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.014004 electrons x Angstroem Tr[quadrupol] -14386.073180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.704957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32913E-01 rms(broyden)= 0.32912E-01 rms(prec ) = 0.40764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4237 23.1648 5.9161 2.3938 2.3938 2.0214 2.0214 1.9525 1.3676 1.3676 1.0938 1.0938 0.9444 0.9444 0.8572 0.8572 0.7420 0.6230 0.6230 0.6373 0.6373 0.4641 0.4641 0.1152 0.3579 0.3579 0.2746 0.2746 0.3136 0.3020 0.2759 0.2546 0.2480 0.2446 0.2347 0.2116 0.2013 0.1829 0.1788 0.1693 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.35726628 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403611.94528665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64410128 PAW double counting = 61380.05285061 -59758.28607186 entropy T*S EENTRO = -0.00098353 eigenvalues EBANDS = -2548.46345864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86644894 eV energy without entropy = -415.86546541 energy(sigma->0) = -415.86612110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.5373721E-01 (-0.2554588E-03) number of electron 674.0000010 magnetization 0.1964447 augmentation part 200.1745006 magnetization 0.1865423 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.004768 electrons x Angstroem Tr[quadrupol] -14385.990999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.225776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22227E-01 rms(broyden)= 0.22226E-01 rms(prec ) = 0.26492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 23.1332 7.3251 2.5329 2.5329 2.0228 2.0228 1.7759 1.7759 1.3721 1.3721 0.9562 0.9562 0.8582 0.8582 0.9221 0.9221 0.6234 0.6234 0.6542 0.6542 0.6319 0.5029 0.4110 0.1152 0.3721 0.2746 0.2746 0.3337 0.3083 0.2978 0.2747 0.2013 0.2116 0.2347 0.2536 0.2471 0.2442 0.1829 0.1788 0.1693 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87808971 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403609.63868098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57652548 PAW double counting = 61380.31103712 -59758.54175683 entropy T*S EENTRO = -0.00118858 eigenvalues EBANDS = -2550.27934565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.92018615 eV energy without entropy = -415.91899757 energy(sigma->0) = -415.91978996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11443 total energy-change (2. order) :-0.6886190E-01 (-0.2999910E-03) number of electron 674.0000010 magnetization 0.1849111 augmentation part 200.1712111 magnetization 0.1739354 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.011128 electrons x Angstroem Tr[quadrupol] -14385.962139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.493780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13705E-01 rms(broyden)= 0.13703E-01 rms(prec ) = 0.14350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 22.9780 9.2515 2.5353 2.5353 2.0248 2.0248 2.1609 1.5484 1.3730 1.3730 1.4058 0.9651 0.9651 0.8644 0.8644 0.7626 0.7626 0.6232 0.6232 0.6310 0.6310 0.5860 0.4361 0.1152 0.3999 0.3600 0.2746 0.2746 0.3293 0.3058 0.2949 0.2727 0.2013 0.2116 0.2347 0.2537 0.2449 0.2460 0.1829 0.1788 0.1693 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15853142 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403609.54794702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50844682 PAW double counting = 61383.46582915 -59761.71516379 entropy T*S EENTRO = -0.00132892 eigenvalues EBANDS = -2549.63254929 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98904805 eV energy without entropy = -415.98771914 energy(sigma->0) = -415.98860508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11185 total energy-change (2. order) :-0.7447407E-01 (-0.1698409E-03) number of electron 674.0000010 magnetization 0.0751256 augmentation part 200.1705341 magnetization 0.0559266 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.024523 electrons x Angstroem Tr[quadrupol] -14385.915694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.014929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11300E-01 rms(broyden)= 0.11300E-01 rms(prec ) = 0.12654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 23.0864 9.9567 2.5320 2.5320 2.2175 2.0244 2.0244 1.5411 1.5411 1.3720 1.3720 0.9639 0.9639 0.8768 0.8768 0.8089 0.8089 0.6232 0.6232 0.6309 0.6309 0.5786 0.4958 0.4665 0.1152 0.2746 0.2746 0.3700 0.3573 0.3231 0.3046 0.2959 0.2729 0.2013 0.2116 0.2347 0.2535 0.2445 0.2466 0.1829 0.1788 0.1693 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63736830 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403608.90458193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44282385 PAW double counting = 61387.13487276 -59765.41740974 entropy T*S EENTRO = -0.00132980 eigenvalues EBANDS = -2549.73039915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06352212 eV energy without entropy = -416.06219232 energy(sigma->0) = -416.06307886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.3373345E-01 (-0.3930985E-04) number of electron 674.0000010 magnetization -0.0557709 augmentation part 200.1722765 magnetization -0.0562858 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.029159 electrons x Angstroem Tr[quadrupol] -14385.911138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.206830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81840E-02 rms(broyden)= 0.81837E-02 rms(prec ) = 0.89309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 23.1967 10.5700 2.4314 2.4314 2.0239 2.0239 2.0983 2.0983 1.3677 1.3677 1.4335 0.9532 0.9532 0.9719 0.9719 0.8587 0.8587 0.6233 0.6233 0.6952 0.6952 0.6028 0.6028 0.4583 0.1152 0.3843 0.3636 0.2746 0.2746 0.3294 0.3071 0.2983 0.2013 0.2116 0.2808 0.2702 0.2347 0.2536 0.2445 0.2464 0.1829 0.1788 0.1693 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.44545984 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403608.85637619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41139193 PAW double counting = 61386.00586355 -59764.29931181 entropy T*S EENTRO = -0.00129888 eigenvalues EBANDS = -2549.57811761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09725557 eV energy without entropy = -416.09595669 energy(sigma->0) = -416.09682261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.3450563E-01 (-0.3649175E-04) number of electron 674.0000010 magnetization -0.0304383 augmentation part 200.1737690 magnetization -0.0085451 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.036862 electrons x Angstroem Tr[quadrupol] -14385.936101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -1.415644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90339E-02 rms(broyden)= 0.90336E-02 rms(prec ) = 0.96962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 23.1582 10.9637 2.7083 1.9622 1.9622 2.1958 1.6491 1.6491 1.2248 1.2248 0.9840 0.9840 0.9682 0.8305 0.8305 0.6101 0.6101 0.4733 0.4733 0.4932 0.4137 0.3752 0.3438 0.3438 0.1680 0.1693 0.1791 0.1828 0.2071 0.2071 0.3041 0.3041 0.2093 0.2771 0.2771 0.2571 0.2526 0.2526 0.2456 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23663140 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403609.51971661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38241049 PAW double counting = 61383.21378345 -59761.51252545 entropy T*S EENTRO = -0.00127674 eigenvalues EBANDS = -2548.70620132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13176120 eV energy without entropy = -416.13048446 energy(sigma->0) = -416.13133562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10281 total energy-change (2. order) :-0.1777070E-01 (-0.1798166E-04) number of electron 674.0000010 magnetization -0.0085820 augmentation part 200.1736924 magnetization 0.0069362 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.042448 electrons x Angstroem Tr[quadrupol] -14385.950861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -1.630169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54943E-02 rms(broyden)= 0.54941E-02 rms(prec ) = 0.57968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 23.1156 11.4134 2.6098 2.6098 1.9662 1.9662 1.6519 1.6519 1.2207 1.2207 1.2026 1.0390 1.0390 0.8120 0.8120 0.6502 0.4992 0.4992 0.5757 0.5757 0.4487 0.3990 0.3553 0.3478 0.3372 0.1994 0.1994 0.1680 0.1694 0.1792 0.1829 0.2097 0.3013 0.3031 0.2776 0.2776 0.2367 0.2436 0.2489 0.2540 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02209308 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403610.32963470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36883032 PAW double counting = 61384.08793837 -59762.41583865 entropy T*S EENTRO = -0.00131277 eigenvalues EBANDS = -2547.65674115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14953190 eV energy without entropy = -416.14821914 energy(sigma->0) = -416.14909431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9278 total energy-change (2. order) :-0.9566306E-02 (-0.1013051E-04) number of electron 674.0000010 magnetization 0.0126728 augmentation part 200.1726048 magnetization 0.0217517 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.048970 electrons x Angstroem Tr[quadrupol] -14385.978625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -1.734526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48023E-02 rms(broyden)= 0.48019E-02 rms(prec ) = 0.62022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5245 23.0655 11.7150 2.6731 2.6731 1.9536 1.9536 1.7931 1.7931 1.2205 1.2205 1.2464 1.2464 0.8898 0.8297 0.8297 0.7294 0.6046 0.6046 0.4872 0.4872 0.5076 0.4184 0.3861 0.3463 0.3394 0.1680 0.1693 0.1949 0.1949 0.1796 0.1829 0.2099 0.3213 0.3018 0.3018 0.2772 0.2772 0.2365 0.2434 0.2473 0.2540 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91771838 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403611.37461167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36504237 PAW double counting = 61383.36166691 -59761.69211741 entropy T*S EENTRO = -0.00137525 eigenvalues EBANDS = -2546.51055511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15909821 eV energy without entropy = -416.15772296 energy(sigma->0) = -416.15863979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8682 total energy-change (2. order) :-0.4862107E-02 (-0.6329552E-05) number of electron 674.0000010 magnetization 0.0133605 augmentation part 200.1714128 magnetization 0.0148686 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.053266 electrons x Angstroem Tr[quadrupol] -14386.008258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction -1.727753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28608E-02 rms(broyden)= 0.28606E-02 rms(prec ) = 0.37488E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5211 23.0742 11.8931 3.0605 2.4916 1.9536 1.9536 1.8456 1.8456 1.3641 1.3641 1.2294 1.2294 0.8341 0.8341 0.8589 0.8589 0.4841 0.4841 0.6368 0.5728 0.5728 0.5098 0.4173 0.3619 0.3475 0.3371 0.1680 0.1693 0.1922 0.1922 0.1800 0.1829 0.2100 0.3172 0.3064 0.2862 0.2782 0.2773 0.2355 0.2427 0.2473 0.2544 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92447841 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403612.37110292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36620325 PAW double counting = 61382.21116853 -59760.53366109 entropy T*S EENTRO = -0.00138854 eigenvalues EBANDS = -2545.53479154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16396031 eV energy without entropy = -416.16257178 energy(sigma->0) = -416.16349747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7518 total energy-change (2. order) :-0.1684389E-02 (-0.2275413E-05) number of electron 674.0000010 magnetization 0.0025739 augmentation part 200.1711751 magnetization 0.0023951 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.055491 electrons x Angstroem Tr[quadrupol] -14386.030626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction -1.634352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17914E-02 rms(broyden)= 0.17910E-02 rms(prec ) = 0.19639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5146 23.0995 11.9627 3.4249 2.6049 1.9657 1.9657 2.0787 1.4893 1.4893 1.2465 1.2465 1.1586 1.1586 0.8266 0.8266 0.8685 0.6556 0.6556 0.5141 0.5141 0.5509 0.5509 0.4256 0.3791 0.3550 0.3550 0.3319 0.1679 0.1693 0.1807 0.1807 0.1872 0.1827 0.2104 0.3029 0.2987 0.2859 0.2737 0.2737 0.2352 0.2428 0.2470 0.2506 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01787223 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403612.97012853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36771547 PAW double counting = 61381.51069463 -59759.82846267 entropy T*S EENTRO = -0.00137911 eigenvalues EBANDS = -2545.03709030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16564470 eV energy without entropy = -416.16426560 energy(sigma->0) = -416.16518500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6762 total energy-change (2. order) :-0.8759010E-03 (-0.1053244E-05) number of electron 674.0000010 magnetization 0.0063395 augmentation part 200.1713261 magnetization 0.0082560 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.057508 electrons x Angstroem Tr[quadrupol] -14386.048345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -1.522188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13596E-02 rms(broyden)= 0.13592E-02 rms(prec ) = 0.16390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 18.7936 11.8547 3.0120 2.5996 2.0632 1.8018 1.8018 1.4361 1.4361 0.8680 0.8680 1.0305 1.0305 0.8976 0.6145 0.6145 0.4963 0.4963 0.5437 0.5437 0.1056 0.4498 0.3896 0.3896 0.3562 0.1680 0.1691 0.1787 0.1828 0.3328 0.2110 0.3137 0.2920 0.2326 0.2772 0.2721 0.2602 0.2485 0.2459 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.13002985 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403613.41092843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36868500 PAW double counting = 61381.17868970 -59759.49556180 entropy T*S EENTRO = -0.00138167 eigenvalues EBANDS = -2544.71118683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16652060 eV energy without entropy = -416.16513894 energy(sigma->0) = -416.16606005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6462 total energy-change (2. order) :-0.4025063E-03 (-0.6041989E-06) number of electron 674.0000010 magnetization -0.0118731 augmentation part 200.1713030 magnetization -0.0109683 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.058538 electrons x Angstroem Tr[quadrupol] -14386.069262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction -1.200143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10938E-02 rms(broyden)= 0.10933E-02 rms(prec ) = 0.13315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 18.8156 11.9080 3.3570 2.6162 2.0797 1.8570 1.8570 1.4615 1.4615 1.3037 0.8690 0.8690 0.8862 0.8862 0.6971 0.5949 0.5949 0.4971 0.4971 0.5377 0.5377 0.0975 0.4143 0.3707 0.3707 0.3453 0.1680 0.1691 0.1787 0.1828 0.2104 0.3196 0.3127 0.2918 0.2327 0.2762 0.2715 0.2600 0.2486 0.2457 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45207156 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403613.65875826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36960926 PAW double counting = 61381.29471690 -59759.60992531 entropy T*S EENTRO = -0.00136884 eigenvalues EBANDS = -2544.78840200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16692311 eV energy without entropy = -416.16555428 energy(sigma->0) = -416.16646683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6644 total energy-change (2. order) :-0.6483121E-03 (-0.5226011E-06) number of electron 674.0000010 magnetization -0.0065509 augmentation part 200.1713764 magnetization -0.0025587 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.060858 electrons x Angstroem Tr[quadrupol] -14385.961326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -3.426612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16010E-02 rms(broyden)= 0.16007E-02 rms(prec ) = 0.21151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 18.9479 11.9715 3.7265 2.6220 2.0674 1.7411 1.7411 1.5556 1.5556 1.4298 0.8590 0.8590 0.9342 0.9342 0.8082 0.6760 0.5934 0.5007 0.5007 0.5451 0.5451 0.0752 0.4051 0.4051 0.3718 0.3718 0.1680 0.1692 0.1787 0.1828 0.2109 0.3296 0.3184 0.3098 0.2919 0.2328 0.2762 0.2712 0.2597 0.2490 0.2455 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22559389 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403613.91501471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36970169 PAW double counting = 61381.23577609 -59759.55233371 entropy T*S EENTRO = -0.00137042 eigenvalues EBANDS = -2542.30505783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16757142 eV energy without entropy = -416.16620100 energy(sigma->0) = -416.16711462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4819 total energy-change (2. order) :-0.2208504E-03 (-0.2515272E-06) number of electron 674.0000010 magnetization -0.0019672 augmentation part 200.1712105 magnetization 0.0005901 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.062830 electrons x Angstroem Tr[quadrupol] -14385.906114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -4.662450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16916E-02 rms(broyden)= 0.16913E-02 rms(prec ) = 0.24281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 18.9781 12.0066 3.8918 2.6110 2.0786 1.7492 1.7492 1.7382 1.3650 1.3650 1.0716 1.0716 0.8514 0.8514 0.8513 0.6902 0.4923 0.4923 0.5907 0.5353 0.5353 0.5340 0.0799 0.4211 0.3654 0.3654 0.3368 0.3368 0.1680 0.1693 0.1787 0.1828 0.2113 0.3144 0.2984 0.2912 0.2326 0.2762 0.2700 0.2597 0.2491 0.2456 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98974884 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.11027361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37048394 PAW double counting = 61381.37958984 -59759.69686318 entropy T*S EENTRO = -0.00137538 eigenvalues EBANDS = -2540.87423630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16779227 eV energy without entropy = -416.16641689 energy(sigma->0) = -416.16733381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4617 total energy-change (2. order) :-0.1023945E-03 (-0.1336626E-06) number of electron 674.0000010 magnetization -0.0020905 augmentation part 200.1711084 magnetization -0.0006151 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.063309 electrons x Angstroem Tr[quadrupol] -14385.888886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -5.075742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84784E-03 rms(broyden)= 0.84721E-03 rms(prec ) = 0.11943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4246 18.9678 12.0056 4.1425 2.6238 2.0895 1.9797 1.7662 1.7662 1.3168 1.3168 1.1227 1.1227 0.8629 0.8629 0.8333 0.6852 0.6175 0.6175 0.4925 0.4925 0.5360 0.5360 0.0655 0.4518 0.4121 0.3742 0.3742 0.3346 0.3346 0.1680 0.1693 0.1786 0.1828 0.3145 0.2111 0.2912 0.2896 0.2305 0.2766 0.2706 0.2588 0.2489 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.57645545 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.21348695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37096378 PAW double counting = 61381.45011428 -59759.76745061 entropy T*S EENTRO = -0.00137355 eigenvalues EBANDS = -2540.35825066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16789467 eV energy without entropy = -416.16652112 energy(sigma->0) = -416.16743682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4862 total energy-change (2. order) :-0.1292594E-03 (-0.1417775E-06) number of electron 674.0000010 magnetization -0.0085931 augmentation part 200.1711062 magnetization -0.0070680 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.063388 electrons x Angstroem Tr[quadrupol] -14385.881088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -5.271210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50491E-03 rms(broyden)= 0.50380E-03 rms(prec ) = 0.60157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 11.5196 11.5196 3.9374 2.5576 1.6485 1.6485 1.9890 1.8890 1.2301 1.0431 1.0431 0.8220 0.8220 0.7182 0.7182 0.0327 0.6519 0.5584 0.5584 0.5998 0.5194 0.5194 0.3940 0.1693 0.1679 0.1785 0.1828 0.3631 0.3480 0.3285 0.3122 0.3122 0.2919 0.2301 0.2725 0.2725 0.2577 0.2480 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.38098732 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.31461196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37128604 PAW double counting = 61381.46403938 -59759.78160293 entropy T*S EENTRO = -0.00137136 eigenvalues EBANDS = -2540.06188400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16802393 eV energy without entropy = -416.16665256 energy(sigma->0) = -416.16756681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4796 total energy-change (2. order) :-0.1430461E-03 (-0.1263775E-06) number of electron 674.0000010 magnetization -0.0073302 augmentation part 200.1712038 magnetization -0.0042372 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.063081 electrons x Angstroem Tr[quadrupol] -14385.890537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -5.057485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90608E-03 rms(broyden)= 0.90549E-03 rms(prec ) = 0.11959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 11.8453 11.8453 4.0541 2.5466 2.0713 1.9573 1.6864 1.6864 1.2292 1.2292 1.0140 0.8108 0.8108 0.7151 0.7151 0.0327 0.6423 0.6423 0.5481 0.5481 0.5333 0.5333 0.4106 0.1828 0.1786 0.1693 0.1679 0.3667 0.3486 0.3486 0.3316 0.3132 0.3058 0.2909 0.2306 0.2735 0.2700 0.2496 0.2481 0.2427 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.59471295 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.37724450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37122243 PAW double counting = 61381.43029671 -59759.74846237 entropy T*S EENTRO = -0.00136639 eigenvalues EBANDS = -2540.21245938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16816697 eV energy without entropy = -416.16680059 energy(sigma->0) = -416.16771151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2698 total energy-change (2. order) :-0.7268794E-04 (-0.2062690E-07) number of electron 674.0000010 magnetization -0.0026367 augmentation part 200.1711650 magnetization 0.0000716 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.063025 electrons x Angstroem Tr[quadrupol] -14385.898650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -4.864906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76855E-03 rms(broyden)= 0.76789E-03 rms(prec ) = 0.10177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 11.8408 11.8408 4.0559 2.4952 2.2804 1.9534 1.6690 1.6690 1.2924 1.2924 1.0247 0.8233 0.8233 0.0316 0.7136 0.7136 0.6619 0.6619 0.5560 0.5560 0.5981 0.5378 0.5378 0.3935 0.3644 0.1679 0.1692 0.1785 0.1828 0.3487 0.3317 0.3137 0.3046 0.2987 0.2230 0.2798 0.2686 0.2656 0.2509 0.2484 0.2420 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.78729207 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.41052703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37130028 PAW double counting = 61381.42938585 -59759.74718890 entropy T*S EENTRO = -0.00136917 eigenvalues EBANDS = -2540.37226634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16823966 eV energy without entropy = -416.16687049 energy(sigma->0) = -416.16778327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2790 total energy-change (2. order) :-0.2459682E-04 (-0.2082915E-07) number of electron 674.0000010 magnetization -0.0000005 augmentation part 200.1711321 magnetization 0.0014804 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.063048 electrons x Angstroem Tr[quadrupol] -14385.896781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -4.866717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41694E-03 rms(broyden)= 0.41571E-03 rms(prec ) = 0.53549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 12.2307 12.0407 4.0080 2.4797 2.4797 1.9466 1.7205 1.7205 1.2981 1.2981 0.8637 0.8637 1.0593 0.8199 0.0299 0.6879 0.6879 0.6439 0.6439 0.6121 0.5583 0.5583 0.4847 0.4847 0.3834 0.3672 0.1679 0.1692 0.1785 0.1915 0.1829 0.3473 0.3341 0.3127 0.3105 0.2903 0.2302 0.2729 0.2712 0.2562 0.2484 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.78548101 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.41846482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37136147 PAW double counting = 61381.43801656 -59759.75548989 entropy T*S EENTRO = -0.00136989 eigenvalues EBANDS = -2540.36293228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16826426 eV energy without entropy = -416.16689437 energy(sigma->0) = -416.16780763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3646 total energy-change (2. order) :-0.8871337E-04 (-0.6792370E-07) number of electron 674.0000010 magnetization -0.0003070 augmentation part 200.1710783 magnetization 0.0003821 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.062935 electrons x Angstroem Tr[quadrupol] -14385.904496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -4.670250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40382E-03 rms(broyden)= 0.40255E-03 rms(prec ) = 0.56426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 13.8438 11.5596 3.9973 2.5841 2.5841 1.7171 1.7171 1.9638 1.3877 1.3877 1.2132 0.8507 0.8507 0.9913 0.7269 0.7269 0.0303 0.6819 0.6819 0.6160 0.5563 0.5563 0.5281 0.5281 0.3945 0.3770 0.1689 0.1679 0.1830 0.1781 0.1788 0.3661 0.3386 0.3321 0.3140 0.3018 0.2281 0.2883 0.2692 0.2726 0.2552 0.2485 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.98194830 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.45679458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37146163 PAW double counting = 61381.42207226 -59759.73935677 entropy T*S EENTRO = -0.00137040 eigenvalues EBANDS = -2540.52144699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16835297 eV energy without entropy = -416.16698257 energy(sigma->0) = -416.16789617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3342 total energy-change (2. order) :-0.1206324E-03 (-0.5204337E-07) number of electron 674.0000010 magnetization -0.0014717 augmentation part 200.1710431 magnetization -0.0009408 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.062736 electrons x Angstroem Tr[quadrupol] -14385.920091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -4.281106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21376E-03 rms(broyden)= 0.21135E-03 rms(prec ) = 0.25758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1174 11.9356 3.8353 3.8353 2.9476 1.8401 1.8401 1.8181 1.7180 1.3620 1.1913 0.9429 0.9429 0.8286 0.8286 0.0263 0.6629 0.6224 0.6224 0.6032 0.4553 0.4553 0.4768 0.4153 0.4153 0.3649 0.1678 0.1690 0.1810 0.1806 0.3247 0.3202 0.3001 0.2862 0.2365 0.2420 0.2589 0.2485 0.2506 0.2704 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.37109358 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.46252790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37132638 PAW double counting = 61381.37797632 -59759.69507419 entropy T*S EENTRO = -0.00137162 eigenvalues EBANDS = -2540.90502975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16847360 eV energy without entropy = -416.16710198 energy(sigma->0) = -416.16801640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3583 total energy-change (2. order) :-0.9920780E-04 (-0.6533081E-07) number of electron 674.0000010 magnetization -0.0009417 augmentation part 200.1710625 magnetization -0.0003059 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.062517 electrons x Angstroem Tr[quadrupol] -14385.936080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -3.893087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20396E-03 rms(broyden)= 0.20144E-03 rms(prec ) = 0.23926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1183 11.9372 3.9769 3.9769 3.0847 1.9008 1.9008 2.0400 1.6043 1.3189 1.2577 0.9458 0.9458 0.8045 0.8045 0.6559 0.6559 0.6633 0.0229 0.5503 0.5503 0.4578 0.4578 0.4314 0.4314 0.4107 0.1839 0.1804 0.1677 0.1690 0.3456 0.3293 0.3192 0.3061 0.2355 0.2866 0.2420 0.2481 0.2510 0.2703 0.2703 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75911337 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.46796368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37116453 PAW double counting = 61381.35760124 -59759.67486408 entropy T*S EENTRO = -0.00137062 eigenvalues EBANDS = -2541.28738715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16857281 eV energy without entropy = -416.16720219 energy(sigma->0) = -416.16811594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2780 total energy-change (2. order) :-0.4273353E-04 (-0.2254553E-07) number of electron 674.0000010 magnetization 0.0000129 augmentation part 200.1710529 magnetization 0.0004730 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.062467 electrons x Angstroem Tr[quadrupol] -14385.944282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -3.703606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14457E-03 rms(broyden)= 0.14099E-03 rms(prec ) = 0.15240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 11.9425 4.3061 3.9854 3.3283 1.9782 1.9782 2.1206 1.5148 1.3000 1.3000 1.2935 0.8049 0.8049 0.9201 0.9201 0.0235 0.6484 0.6484 0.6053 0.6053 0.4564 0.4564 0.4408 0.4270 0.3952 0.3952 0.1676 0.1690 0.1804 0.1817 0.3326 0.3192 0.3126 0.2280 0.3003 0.2740 0.2740 0.2694 0.2592 0.2428 0.2484 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94859494 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.48326178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37118943 PAW double counting = 61381.35226066 -59759.66958798 entropy T*S EENTRO = -0.00137105 eigenvalues EBANDS = -2541.46157333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16861555 eV energy without entropy = -416.16724449 energy(sigma->0) = -416.16815853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3087 total energy-change (2. order) :-0.5428689E-04 (-0.3621700E-07) number of electron 674.0000010 magnetization -0.0005507 augmentation part 200.1710548 magnetization -0.0003834 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.062283 electrons x Angstroem Tr[quadrupol] -14385.960899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction -3.321031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10263E-03 rms(broyden)= 0.97526E-04 rms(prec ) = 0.10635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1415 11.9682 4.8915 3.9390 3.4053 1.9940 1.9940 2.1248 1.4764 1.4764 1.4897 1.2882 0.8186 0.8186 0.9047 0.9047 0.6558 0.6558 0.6790 0.0240 0.6033 0.4593 0.4593 0.4795 0.4225 0.4322 0.4322 0.3536 0.1676 0.1690 0.1801 0.1801 0.1996 0.3191 0.3187 0.3159 0.2975 0.2708 0.2708 0.2607 0.2417 0.2425 0.2490 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33117008 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.47931787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37113412 PAW double counting = 61381.36024998 -59759.67768872 entropy T*S EENTRO = -0.00137040 eigenvalues EBANDS = -2541.84798060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16866983 eV energy without entropy = -416.16729943 energy(sigma->0) = -416.16821303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3033 total energy-change (2. order) :-0.3821094E-04 (-0.3697849E-07) number of electron 674.0000010 magnetization -0.0002612 augmentation part 200.1710697 magnetization -0.0000245 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.062143 electrons x Angstroem Tr[quadrupol] -14385.968780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction -3.128136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93928E-04 rms(broyden)= 0.88326E-04 rms(prec ) = 0.10646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1611 11.9671 5.5958 3.8719 3.5887 2.4408 1.9402 1.9402 1.6950 1.6950 1.2929 1.1710 0.9827 0.9827 0.8349 0.8349 0.7284 0.7284 0.7287 0.6099 0.6099 0.0261 0.4575 0.4575 0.4677 0.4346 0.4031 0.3615 0.1676 0.1690 0.1802 0.1802 0.1927 0.3197 0.3197 0.3212 0.3104 0.2985 0.2710 0.2710 0.2606 0.2415 0.2415 0.2475 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.52406611 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.46952213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37104580 PAW double counting = 61381.36167297 -59759.67916726 entropy T*S EENTRO = -0.00136996 eigenvalues EBANDS = -2542.05056715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16870804 eV energy without entropy = -416.16733808 energy(sigma->0) = -416.16825139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) :-0.2411989E-04 (-0.2661020E-07) number of electron 674.0000010 magnetization 0.0006672 augmentation part 200.1710641 magnetization 0.0008014 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.061858 electrons x Angstroem Tr[quadrupol] -14386.061532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -1.268217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23451E-03 rms(broyden)= 0.23231E-03 rms(prec ) = 0.34045E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2444 12.0167 6.3716 5.4637 3.5532 2.1063 2.1063 1.9745 1.3304 1.2075 0.9987 0.9987 0.9633 0.8187 0.8187 0.0146 0.7167 0.6604 0.6604 0.4213 0.4213 0.5594 0.5287 0.4462 0.4179 0.3868 0.1676 0.1688 0.1812 0.1990 0.3404 0.3151 0.3151 0.2997 0.2929 0.2408 0.2499 0.2468 0.2698 0.2608 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38398536 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.47572014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37106963 PAW double counting = 61381.36297106 -59759.68050157 entropy T*S EENTRO = -0.00137010 eigenvalues EBANDS = -2543.90429998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16873216 eV energy without entropy = -416.16736207 energy(sigma->0) = -416.16827546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2393 total energy-change (2. order) :-0.5230911E-05 (-0.7272060E-08) number of electron 674.0000010 magnetization 0.0006672 augmentation part 200.1710641 magnetization 0.0008014 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.061902 electrons x Angstroem Tr[quadrupol] -14386.098453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -0.530349 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.12185404 Ewald energy TEWEN = 353711.82450027 -Hartree energ DENC = -403614.47059864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37106557 PAW double counting = 61381.36735296 -59759.68481134 entropy T*S EENTRO = -0.00137082 eigenvalues EBANDS = -2544.64736275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16873739 eV energy without entropy = -416.16736657 energy(sigma->0) = -416.16828045 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8850 2 -73.8771 3 -73.8780 4 -73.8881 5 -73.8856 6 -73.8879 7 -73.8819 8 -73.8888 9 -73.8949 10 -73.8752 11 -73.8868 12 -73.8740 13 -73.8910 14 -73.8845 15 -73.8893 16 -73.8793 17 -74.3983 18 -74.4124 19 -74.3958 20 -74.3993 21 -74.3974 22 -74.4103 23 -74.3927 24 -74.4150 25 -74.4010 26 -74.3995 27 -74.4024 28 -74.3983 29 -74.4105 30 -74.4065 31 -74.4064 32 -74.4094 33 -74.4244 34 -74.3994 35 -74.4249 36 -74.4049 37 -74.3978 38 -74.3894 39 -74.4015 40 -74.4015 41 -74.4023 42 -74.3982 43 -74.4038 44 -74.3979 45 -74.3840 46 -74.4011 47 -74.4264 48 -74.3918 49 -73.8959 50 -73.8724 51 -73.9156 52 -73.8840 53 -73.9483 54 -73.8552 55 -73.8945 56 -73.8866 57 -73.8853 58 -73.8822 59 -73.8851 60 -73.8827 61 -73.8954 62 -73.9430 63 -73.8690 64 -73.8911 65 -38.9321 66 -38.9639 67 -39.5547 68 -40.0863 69 -76.3865 70 -76.3163 71 -76.3972 72 -76.2180 73 -95.0227 E-fermi : -0.2336 XC(G=0): -5.1295 alpha+bet : -5.3846 Fermi energy: -0.2336349644 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4108 1.00000 2 -20.9366 1.00000 3 -20.7965 1.00000 4 -19.4746 1.00000 5 -11.5142 1.00000 6 -9.8360 1.00000 7 -9.2845 1.00000 8 -8.5977 1.00000 9 -8.4679 1.00000 10 -7.9992 1.00000 11 -7.9955 1.00000 12 -7.9940 1.00000 13 -7.9927 1.00000 14 -7.9909 1.00000 15 -7.9863 1.00000 16 -7.3677 1.00000 17 -7.3116 1.00000 18 -7.0679 1.00000 19 -7.0657 1.00000 20 -7.0617 1.00000 21 -7.0008 1.00000 22 -6.9247 1.00000 23 -6.9214 1.00000 24 -6.9208 1.00000 25 -6.9154 1.00000 26 -6.9043 1.00000 27 -6.9020 1.00000 28 -6.8997 1.00000 29 -6.8975 1.00000 30 -6.8884 1.00000 31 -6.5360 1.00000 32 -6.4735 1.00000 33 -6.4604 1.00000 34 -6.4584 1.00000 35 -6.4457 1.00000 36 -6.1824 1.00000 37 -6.1612 1.00000 38 -6.1593 1.00000 39 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0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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) -37.71720 E6 (eV) : -19.9423 E8 (eV) : -17.7749 % 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 389200.67712388602.74785************ -373.23622 -186.74096 -20.38555 Hartree399449.47263398988.78946************ -268.05239 -168.10543 22.69158 E(xc) -2990.56115 -2990.87450 -3009.11141 -0.45125 -0.26799 -0.20528 Local ************************806753.66038 625.36668 353.45824 -8.85057 n-local 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-.132E+02 -.766E-04 -.798E-04 -.242E-04 ----------------------------------------------------------------------------------------------- -.725E+02 -.519E+02 0.300E+01 -.171E-12 -.398E-12 -.307E-10 0.725E+02 0.519E+02 -.300E+01 0.227E-03 -.167E-03 0.685E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00203 6.36552 0.01857 0.001394 -0.001868 -0.008243 9.61876 8.76645 0.01620 0.002122 -0.001819 -0.004153 8.23234 6.36660 0.01731 0.001694 -0.000216 -0.008615 6.84459 8.76671 0.02553 0.001098 -0.001770 -0.004682 12.38739 3.96439 0.01988 0.001658 -0.000428 -0.005195 11.00379 1.56233 0.03042 0.001279 0.000197 -0.002842 9.61784 3.96420 0.02064 0.001503 -0.000463 -0.008112 2.68867 1.56530 0.01984 0.002144 0.002515 -0.008887 15.16055 8.76618 0.03119 0.002287 -0.001322 -0.003267 13.77245 6.36718 0.01618 0.003086 -0.001032 -0.003754 12.38759 8.76585 0.02349 0.002126 -0.000852 -0.003498 5.45936 6.36629 0.01507 0.002271 0.000205 -0.007402 8.23111 1.56262 0.02592 0.002138 -0.000551 -0.006055 6.84674 3.96369 0.01875 0.001969 -0.000260 -0.011321 5.45996 1.56287 0.02384 0.000322 -0.001034 -0.008979 4.07341 3.96413 0.01394 0.000734 -0.001593 -0.011032 12.38791 7.16078 2.31618 0.002199 -0.000329 -0.007530 11.00315 4.75748 2.31533 0.002432 -0.001257 -0.013939 9.61821 7.16398 2.31199 0.000855 0.000355 -0.007495 13.77442 4.76009 2.30664 0.000568 -0.000239 -0.008130 11.00332 9.56109 2.32239 0.001103 0.001502 -0.006928 4.07620 2.36117 2.31600 -0.002821 -0.001820 -0.011430 8.23387 9.56550 2.31331 -0.001422 0.008039 -0.018655 12.39244 2.35779 2.32094 -0.003699 0.000278 -0.007004 8.23109 4.76040 2.31027 -0.001988 -0.002909 -0.009276 6.84358 7.16071 2.31321 -0.000210 0.000178 -0.004470 5.45832 4.75938 2.30496 -0.005471 -0.001454 -0.019619 15.16058 7.15887 2.31657 0.001131 0.000156 -0.003866 9.61873 2.35610 2.32096 -0.001415 0.002714 -0.007207 13.77369 9.56039 2.32581 0.001444 -0.000102 -0.006291 6.84538 2.35882 2.31892 0.001075 -0.000454 -0.012593 16.54713 9.55455 2.33403 -0.000402 -0.000663 -0.005849 5.45982 3.15152 4.56731 -0.002868 -0.001785 -0.014873 4.06876 5.55288 4.55373 -0.001777 -0.000404 -0.002911 2.68269 3.15213 4.57096 -0.006107 -0.000769 -0.013378 12.38369 5.55079 4.56598 -0.001272 0.001805 -0.007107 6.84645 0.75616 4.58433 0.000401 0.000531 -0.009306 11.00230 7.95660 4.57792 -0.001046 -0.002614 -0.010071 4.07243 0.75777 4.57918 -0.002065 -0.003425 -0.012379 13.77345 7.96129 4.57597 -0.000718 0.000085 -0.005264 9.62046 5.55284 4.56305 -0.008115 -0.000013 0.004320 8.23872 3.15135 4.56835 0.003611 0.002366 -0.007644 6.84369 5.55488 4.55542 -0.002527 0.005652 0.002265 11.00374 3.14741 4.57723 -0.012606 0.008455 0.006167 8.23088 7.96961 4.56010 0.000433 -0.011687 0.008652 1.29925 0.75421 4.58374 -0.000890 -0.002038 -0.011825 5.45886 7.94887 4.59109 0.000155 -0.003844 -0.000720 9.61798 0.75227 4.58867 -0.000606 0.000243 -0.006254 6.84636 3.93544 6.83627 -0.014341 -0.002479 -0.026058 5.45610 1.54332 6.88109 0.001456 -0.000569 -0.012395 4.05317 3.93563 6.83587 -0.001329 -0.006453 -0.013791 8.23063 1.54802 6.88685 -0.000175 -0.003911 -0.024968 5.45242 6.34509 6.85318 -0.004738 -0.009843 0.012446 15.15298 8.75365 6.88967 -0.003032 -0.000743 -0.008356 13.75199 6.35785 6.84040 -0.002812 -0.003057 -0.005005 12.38339 8.75531 6.88326 -0.000285 -0.001804 -0.008806 2.67944 1.54399 6.88072 -0.001578 -0.001163 -0.012992 12.37768 3.94912 6.87373 -0.003948 -0.000822 -0.010365 10.99804 1.54889 6.88761 -0.006841 0.006716 -0.011269 9.61981 3.94737 6.87515 0.006908 0.012042 -0.033943 9.61571 8.75600 6.87631 -0.007817 -0.004866 -0.017747 8.24380 6.36833 6.82369 0.003315 -0.080590 0.194271 6.84578 8.75517 6.88141 0.002687 -0.008679 -0.017611 11.00020 6.35295 6.87385 -0.001397 -0.002861 -0.005154 8.29146 3.72405 9.67491 0.096751 -1.027290 1.318727 8.30992 5.44118 8.78078 -0.878381 -0.230661 1.524088 5.54412 4.89148 9.60349 -0.026477 0.140559 -0.040418 4.69429 6.19419 9.59449 -0.088394 0.010117 0.101305 7.64292 5.03387 9.53503 0.878447 0.823877 -1.342825 4.72982 5.29418 9.22088 0.087962 0.075591 0.107738 8.50194 3.28431 10.71109 0.023388 0.037065 -0.953085 6.39932 4.39535 11.54954 -0.240598 -0.246115 0.505885 7.81995 4.56561 11.33116 0.196021 0.539674 -0.883022 ----------------------------------------------------------------------------------- total drift: -0.000237 -0.000109 -0.000726 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8859423268 eV energy without entropy= -453.8845715076 energy(sigma->0) = -453.88548539 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.202 7.841 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.372 0.214 7.216 7.802 50 0.375 0.214 7.205 7.793 51 0.368 0.212 7.211 7.791 52 0.375 0.214 7.203 7.792 53 0.362 0.215 7.206 7.783 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.216 7.209 7.801 61 0.376 0.216 7.202 7.793 62 0.383 0.228 7.212 7.823 63 0.374 0.213 7.205 7.792 64 0.375 0.216 7.203 7.794 65 0.980 0.666 0.318 1.964 66 1.038 0.557 0.263 1.858 67 1.150 0.639 0.346 2.135 68 1.178 0.627 0.352 2.156 69 0.153 0.623 0.000 0.776 70 0.147 0.639 0.000 0.786 71 0.152 0.628 0.000 0.780 72 0.154 0.626 0.000 0.780 73 0.526 0.675 0.095 1.296 -------------------------------------------------- tot 29.17 21.30 462.22 512.68 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): 5821.200 User time (sec): 4590.852 System time (sec): 1230.348 Elapsed time (sec): 5825.036 Maximum memory used (kb): 214520. Average memory used (kb): N/A Minor page faults: 177548 Major page faults: 0 Voluntary context switches: 3647