vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:14:44 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.80 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 24 2.77 18 2.77 27 2.77 22 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 46 2.77 18 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 20 2.77 40 2.77 26 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 49 2.77 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.77 44 2.78 45 2.79 64 2.81 60 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 33 2.78 43 2.78 49 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.77 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 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80 62 2.80 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.78 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.78 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.236- 58 2.76 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.663 0.235- 66 2.20 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.561 0.383 0.336- 71 1.06 69 1.57 73 1.86 66 2.03 66 0.460 0.571 0.304- 69 1.02 65 2.03 62 2.20 67 0.247 0.509 0.329- 70 0.99 68 1.54 68 0.103 0.643 0.329- 70 0.98 67 1.54 69 0.423 0.522 0.325- 66 1.02 65 1.57 70 0.150 0.547 0.318- 68 0.98 67 0.99 71 0.599 0.339 0.368- 65 1.06 72 0.346 0.463 0.398- 73 0.466 0.478 0.388- 65 1.86 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550 length of vectors 11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660857010 0.663002030 0.000665400 0.411094850 0.913026700 0.000553420 0.410987880 0.663109710 0.000600450 0.160820790 0.913082350 0.000862520 0.910871400 0.412903290 0.000711840 0.911178320 0.162726700 0.001045390 0.661065060 0.412888300 0.000724630 0.160991620 0.163088080 0.000719290 0.910911740 0.913008260 0.001045890 0.910644980 0.663154010 0.000552470 0.660837950 0.912969210 0.000793620 0.160878450 0.663047110 0.000514270 0.661051710 0.162739600 0.000898860 0.411136520 0.412817100 0.000665270 0.411093370 0.162790560 0.000862540 0.160998400 0.412860740 0.000530370 0.744449630 0.745834320 0.079746630 0.744735850 0.495533940 0.079712050 0.494456920 0.746171260 0.079625430 0.994529770 0.495807650 0.079443160 0.494602180 0.995789030 0.079961650 0.244784300 0.245972160 0.079800890 0.244594020 0.996323270 0.079631810 0.995046190 0.245657100 0.079943150 0.494616300 0.495805070 0.079531880 0.244404980 0.745876060 0.079597330 0.244533690 0.495711080 0.079366240 0.994608650 0.745643570 0.079708350 0.744917730 0.245409590 0.079884750 0.744467800 0.995763460 0.080055390 0.494615720 0.245720610 0.079880270 0.994928910 0.995221010 0.080317230 0.328369010 0.328459790 0.157358580 0.077874360 0.578445900 0.156739050 0.077999520 0.328433030 0.157475030 0.827950350 0.578175140 0.157217580 0.578116370 0.078838840 0.157841950 0.578020880 0.828774990 0.157618670 0.327902130 0.078994140 0.157677320 0.827759840 0.829229100 0.157507790 0.578539210 0.578475220 0.157149880 0.579002740 0.328318520 0.157298820 0.328200860 0.578642820 0.156823970 0.828690240 0.327861030 0.157577800 0.327473180 0.829979600 0.157056960 0.078006300 0.078677130 0.157804180 0.078357690 0.828170020 0.157922260 0.828336170 0.078457400 0.157963220 0.412543050 0.410305380 0.235539090 0.411714680 0.160988420 0.236930120 0.160535670 0.410495820 0.235498620 0.661758830 0.161361060 0.237047500 0.161362320 0.661272250 0.235639090 0.910974510 0.911811870 0.237160670 0.909383530 0.662405490 0.235484470 0.661068690 0.911989490 0.236974720 0.161287600 0.161007020 0.236933420 0.910763150 0.411455070 0.236666160 0.911317300 0.161443100 0.237143700 0.662291340 0.411189250 0.236469830 0.411337850 0.912043070 0.236732350 0.411846750 0.663366180 0.235080070 0.161585690 0.911994230 0.236858160 0.661394290 0.661807490 0.236649290 0.560607880 0.382579070 0.335647190 0.460294700 0.571021270 0.304371940 0.246607010 0.509242070 0.329264410 0.102842110 0.642840220 0.328991360 0.423120900 0.522080660 0.325061350 0.150468380 0.546610370 0.318009280 0.599023920 0.339201160 0.368417920 0.345868340 0.462526830 0.397750000 0.465854110 0.477897000 0.388475170 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) 0.66085701 0.66300203 0.00066540 0.41109485 0.91302670 0.00055342 0.41098788 0.66310971 0.00060045 0.16082079 0.91308235 0.00086252 0.91087140 0.41290329 0.00071184 0.91117832 0.16272670 0.00104539 0.66106506 0.41288830 0.00072463 0.16099162 0.16308808 0.00071929 0.91091174 0.91300826 0.00104589 0.91064498 0.66315401 0.00055247 0.66083795 0.91296921 0.00079362 0.16087845 0.66304711 0.00051427 0.66105171 0.16273960 0.00089886 0.41113652 0.41281710 0.00066527 0.41109337 0.16279056 0.00086254 0.16099840 0.41286074 0.00053037 0.74444963 0.74583432 0.07974663 0.74473585 0.49553394 0.07971205 0.49445692 0.74617126 0.07962543 0.99452977 0.49580765 0.07944316 0.49460218 0.99578903 0.07996165 0.24478430 0.24597216 0.07980089 0.24459402 0.99632327 0.07963181 0.99504619 0.24565710 0.07994315 0.49461630 0.49580507 0.07953188 0.24440498 0.74587606 0.07959733 0.24453369 0.49571108 0.07936624 0.99460865 0.74564357 0.07970835 0.74491773 0.24540959 0.07988475 0.74446780 0.99576346 0.08005539 0.49461572 0.24572061 0.07988027 0.99492891 0.99522101 0.08031723 0.32836901 0.32845979 0.15735858 0.07787436 0.57844590 0.15673905 0.07799952 0.32843303 0.15747503 0.82795035 0.57817514 0.15721758 0.57811637 0.07883884 0.15784195 0.57802088 0.82877499 0.15761867 0.32790213 0.07899414 0.15767732 0.82775984 0.82922910 0.15750779 0.57853921 0.57847522 0.15714988 0.57900274 0.32831852 0.15729882 0.32820086 0.57864282 0.15682397 0.82869024 0.32786103 0.15757780 0.32747318 0.82997960 0.15705696 0.07800630 0.07867713 0.15780418 0.07835769 0.82817002 0.15792226 0.82833617 0.07845740 0.15796322 0.41254305 0.41030538 0.23553909 0.41171468 0.16098842 0.23693012 0.16053567 0.41049582 0.23549862 0.66175883 0.16136106 0.23704750 0.16136232 0.66127225 0.23563909 0.91097451 0.91181187 0.23716067 0.90938353 0.66240549 0.23548447 0.66106869 0.91198949 0.23697472 0.16128760 0.16100702 0.23693342 0.91076315 0.41145507 0.23666616 0.91131730 0.16144310 0.23714370 0.66229134 0.41118925 0.23646983 0.41133785 0.91204307 0.23673235 0.41184675 0.66336618 0.23508007 0.16158569 0.91199423 0.23685816 0.66139429 0.66180749 0.23664929 0.56060788 0.38257907 0.33564719 0.46029470 0.57102127 0.30437194 0.24660701 0.50924207 0.32926441 0.10284211 0.64284022 0.32899136 0.42312090 0.52208066 0.32506135 0.15046838 0.54661037 0.31800928 0.59902392 0.33920116 0.36841792 0.34586834 0.46252683 0.39775000 0.46585411 0.47789700 0.38847517 position of ions in cartesian coordinates (Angst): 11.00217286 6.36583807 0.01933148 9.61908407 8.76645902 0.01607819 8.23249600 6.36687196 0.01744452 6.84462936 8.76699335 0.02505829 12.38764750 3.96450594 0.02068067 11.00420910 1.56242632 0.03037110 9.61798676 3.96436201 0.02105225 2.68896828 1.56589612 0.02089711 15.16040119 8.76628197 0.03038563 13.77238933 6.36729731 0.01605059 12.38764188 8.76590703 0.02305658 5.45921101 6.36627091 0.01494078 8.23115217 1.56255018 0.02611405 6.84665961 3.96367838 0.01932770 5.46017182 1.56303947 0.02505887 4.07364548 3.96409739 0.01540853 12.38813237 7.16115531 2.31683196 11.00377825 4.75788712 2.31582733 9.61835628 7.16439045 2.31331081 13.77473549 4.76051516 2.30801543 11.00371016 9.56110454 2.32307881 4.07743294 2.36171063 2.31840835 8.23485650 9.56623406 2.31349617 12.39376415 2.35868557 2.32254134 8.23223108 4.76049039 2.31059296 6.84441927 7.16155608 2.31249444 5.45906944 4.75958794 2.30578072 15.16056273 7.15932382 2.31571984 9.61924314 2.35630909 2.32084468 13.77380329 9.56085903 2.32580219 6.84589418 2.35929536 2.32071453 16.54763325 9.55565067 2.33340927 5.46139414 3.15371860 4.57164633 4.06997055 5.55396932 4.55364749 2.68542457 3.15346167 4.57502948 12.38448629 5.55136961 4.56754994 6.84655685 0.75697399 4.58568939 11.00273103 7.95751317 4.57920257 4.07331776 0.75846510 4.58090649 13.77407897 7.96187332 4.57598124 9.62095367 5.55425084 4.56558309 8.23936185 3.15236219 4.56991015 6.84640677 5.55586005 4.55611462 11.00508585 3.14796959 4.57801520 8.23161170 7.96907927 4.56288354 1.30099063 0.75542132 4.58459208 5.45966213 7.95170453 4.58802259 9.61860398 0.75331158 4.58921258 6.84833008 3.93956201 6.84297873 5.45707015 1.54573616 6.88339150 4.05540542 3.94139052 6.84180298 8.23135007 1.54931408 6.88680168 5.45473678 6.34922953 6.84588397 15.15446498 8.75479479 6.89008954 13.75425438 6.36011037 6.84139188 12.38476905 8.75650021 6.88468724 2.68071354 1.54591475 6.88348738 12.37841921 3.95060080 6.87572283 10.99863439 1.55010179 6.88959652 9.62216381 3.94804852 6.87001897 9.61632549 8.75701466 6.87764581 8.24343993 6.36933447 6.82964309 6.84707779 8.75654572 6.88130089 11.00150776 6.35436865 6.87523272 8.33621049 3.67334684 9.75136051 8.26866815 5.48268146 8.84273906 5.55706448 4.88950623 9.56592536 4.70375211 6.17225372 9.55799259 7.58522620 5.01277642 9.44381632 4.69833448 5.24829932 9.23893668 8.52166201 3.25685226 10.70342927 6.39860126 4.44096816 11.55559694 7.81407511 4.58854540 11.28614076 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4226152E+04 (-0.2538439E+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] -14385.983163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846998 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404332.32323250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74720009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00159496 eigenvalues EBANDS = 2476.65751378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.15218351 eV energy without entropy = 4226.15377847 energy(sigma->0) = 4226.15271517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4329151E+04 (-0.3926332E+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] -14385.983163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846998 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404332.32323250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74720009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00012168 eigenvalues EBANDS = -1852.49495923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.99857286 eV energy without entropy = -102.99869454 energy(sigma->0) = -102.99861342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3227239E+03 (-0.3022151E+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] -14385.983163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846998 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404332.32323250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74720009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00774114 eigenvalues EBANDS = -2175.22645143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.72244559 eV energy without entropy = -425.73018673 energy(sigma->0) = -425.72502597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8535632E+01 (-0.8426107E+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] -14385.983163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846998 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404332.32323250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74720009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01033527 eigenvalues EBANDS = -2183.76467803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.25807806 eV energy without entropy = -434.26841334 energy(sigma->0) = -434.26152315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2931862E+00 (-0.2923778E+00) number of electron 674.0000009 magnetization 69.7843993 augmentation part 188.6643597 magnetization 54.6176486 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem Tr[quadrupol] -14385.983163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98536E+01 rms(broyden)= 0.98532E+01 rms(prec ) = 0.99227E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846998 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404332.32323250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.74720009 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01039849 eigenvalues EBANDS = -2184.05792750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55126431 eV energy without entropy = -434.56166280 energy(sigma->0) = -434.55473048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9681 total energy-change (2. order) : 0.5659106E+02 (-0.1145637E+02) number of electron 674.0000010 magnetization 66.5982311 augmentation part 198.5035234 magnetization 48.0021533 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.132484 electrons x Angstroem Tr[quadrupol] -14376.967860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000513 eV added-field ion interaction 1.135834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67862E+01 rms(broyden)= 0.67860E+01 rms(prec ) = 0.70084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 1.0454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.78763509 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403606.50953374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.82773292 PAW double counting = 51983.04363919 -50274.19684622 entropy T*S EENTRO = 0.00157784 eigenvalues EBANDS = -2772.47630989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.96020139 eV energy without entropy = -377.96177923 energy(sigma->0) = -377.96072734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10083 total energy-change (2. order) :-0.1523367E+03 (-0.1829029E+02) number of electron 674.0000009 magnetization 63.8235255 augmentation part 193.2781075 magnetization 51.9355184 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.510979 electrons x Angstroem Tr[quadrupol] -14397.787189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.184452 eV added-field ion interaction -44.002866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95289E+01 rms(broyden)= 0.95286E+01 rms(prec ) = 0.11154E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8475 1.3693 0.3258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.46499625 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404387.48944490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.11990973 PAW double counting = 56847.69502091 -55183.08718877 entropy T*S EENTRO = -0.02156126 eigenvalues EBANDS = -2040.54052883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -530.29689347 eV energy without entropy = -530.27533220 energy(sigma->0) = -530.28970638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.6957100E+02 (-0.8629769E+01) number of electron 674.0000010 magnetization 62.3383930 augmentation part 198.8327446 magnetization 49.2485362 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.413167 electrons x Angstroem Tr[quadrupol] -14392.493477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.170362 eV added-field ion interaction 71.088615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71037E+01 rms(broyden)= 0.71031E+01 rms(prec ) = 0.89861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7825 1.6407 0.4761 0.2308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.57056796 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403895.27684669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.31420386 PAW double counting = 59795.55228090 -58164.52786028 entropy T*S EENTRO = -0.01047074 eigenvalues EBANDS = -2548.90967383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -460.72589541 eV energy without entropy = -460.71542466 energy(sigma->0) = -460.72240516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) : 0.2334563E+02 (-0.4322744E+01) number of electron 674.0000009 magnetization 60.1178633 augmentation part 200.7685671 magnetization 49.6308388 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.927399 electrons x Angstroem Tr[quadrupol] -14380.673581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.108678 eV added-field ion interaction -39.526721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63531E+01 rms(broyden)= 0.63527E+01 rms(prec ) = 0.88402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7957 2.0291 0.7227 0.3014 0.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.01691534 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403658.29840488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.79880582 PAW double counting = 60793.36247630 -59173.11095348 entropy T*S EENTRO = 0.00308289 eigenvalues EBANDS = -2641.71408922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -437.38026381 eV energy without entropy = -437.38334670 energy(sigma->0) = -437.38129144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10455 total energy-change (2. order) : 0.3830776E+02 (-0.4548543E+01) number of electron 674.0000010 magnetization 57.9280221 augmentation part 201.2222237 magnetization 40.3135638 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 1.242662 electrons x Angstroem Tr[quadrupol] -14392.420578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.045176 eV added-field ion interaction 36.607131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46136E+01 rms(broyden)= 0.46133E+01 rms(prec ) = 0.55812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7543 2.2574 0.7950 0.3462 0.2641 0.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.21427002 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403882.20752895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.75616988 PAW double counting = 61706.38094877 -60093.49113901 entropy T*S EENTRO = 0.00170046 eigenvalues EBANDS = -2449.28882723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.07250264 eV energy without entropy = -399.07420311 energy(sigma->0) = -399.07306947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9612 total energy-change (2. order) : 0.2167481E+02 (-0.8234347E+00) number of electron 674.0000010 magnetization 57.0041499 augmentation part 200.9800579 magnetization 41.7832476 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.224430 electrons x Angstroem Tr[quadrupol] -14392.398317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction 5.272188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28774E+01 rms(broyden)= 0.28773E+01 rms(prec ) = 0.32614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 1.9502 0.8127 0.8127 0.2807 0.2807 0.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.92302937 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403959.03191758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.43354373 PAW double counting = 62277.56244732 -60667.83632042 entropy T*S EENTRO = 0.01127592 eigenvalues EBANDS = -2317.02165352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.39769176 eV energy without entropy = -377.40896768 energy(sigma->0) = -377.40145040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10133 total energy-change (2. order) : 0.2789292E+01 (-0.5833007E+00) number of electron 674.0000010 magnetization 55.9798865 augmentation part 200.9975844 magnetization 40.8146264 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.116667 electrons x Angstroem Tr[quadrupol] -14390.324381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction 0.652137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22317E+01 rms(broyden)= 0.22316E+01 rms(prec ) = 0.26172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6665 1.8395 0.9056 0.9056 0.3719 0.2656 0.2656 0.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30405382 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403929.55520086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.64573464 PAW double counting = 61595.83394373 -59976.58272597 entropy T*S EENTRO = -0.01025025 eigenvalues EBANDS = -2349.80585796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.60839943 eV energy without entropy = -374.59814918 energy(sigma->0) = -374.60498268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10147 total energy-change (2. order) : 0.3792078E+00 (-0.2568593E+00) number of electron 674.0000010 magnetization 54.6852234 augmentation part 200.8092390 magnetization 38.6565427 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.065063 electrons x Angstroem Tr[quadrupol] -14389.778737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction -0.557809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13704E+01 rms(broyden)= 0.13703E+01 rms(prec ) = 0.14522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6591 1.9384 0.9226 0.9226 0.6218 0.2746 0.2746 0.1114 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09438133 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403923.10721754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.63301107 PAW double counting = 61489.03800476 -59867.57923382 entropy T*S EENTRO = -0.00042186 eigenvalues EBANDS = -2354.86961895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.22919158 eV energy without entropy = -374.22876972 energy(sigma->0) = -374.22905096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) :-0.2659267E+01 (-0.1124999E+00) number of electron 674.0000010 magnetization 53.1176056 augmentation part 200.8220672 magnetization 37.0400995 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.258245 electrons x Angstroem Tr[quadrupol] -14389.815884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001951 eV added-field ion interaction -2.984526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11788E+01 rms(broyden)= 0.11787E+01 rms(prec ) = 0.12758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 1.9893 0.9649 0.9649 0.6190 0.1115 0.3044 0.3044 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66583795 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403930.22568614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.09860888 PAW double counting = 61656.70263165 -60036.68841248 entropy T*S EENTRO = -0.01737146 eigenvalues EBANDS = -2343.98596993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.88845811 eV energy without entropy = -376.87108665 energy(sigma->0) = -376.88266762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10415 total energy-change (2. order) :-0.4506726E+01 (-0.1006188E+00) number of electron 674.0000010 magnetization 50.5450769 augmentation part 200.7757841 magnetization 34.1435834 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.308053 electrons x Angstroem Tr[quadrupol] -14390.135458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002776 eV added-field ion interaction -4.479272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11665E+01 rms(broyden)= 0.11665E+01 rms(prec ) = 0.13473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6709 2.0226 1.0944 1.0944 0.6147 0.6147 0.4070 0.2722 0.2722 0.1115 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17026687 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403948.00876945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.28748391 PAW double counting = 61743.93346316 -60124.38433046 entropy T*S EENTRO = -0.00105469 eigenvalues EBANDS = -2325.95414665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.39518388 eV energy without entropy = -381.39412920 energy(sigma->0) = -381.39483232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11571 total energy-change (2. order) :-0.6055311E+01 (-0.2680076E+00) number of electron 674.0000010 magnetization 47.4898664 augmentation part 200.4479154 magnetization 31.9258836 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.182594 electrons x Angstroem Tr[quadrupol] -14391.198909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000975 eV added-field ion interaction -2.655024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99915E+00 rms(broyden)= 0.99912E+00 rms(prec ) = 0.10664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7362 2.0740 1.3931 1.3931 0.9834 0.5743 0.5743 0.1115 0.2769 0.2769 0.2328 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.99631491 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403988.38166697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.79791064 PAW double counting = 61707.23792882 -60086.37881249 entropy T*S EENTRO = 0.00472934 eigenvalues EBANDS = -2291.28880256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.45049488 eV energy without entropy = -387.45522422 energy(sigma->0) = -387.45207133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11354 total energy-change (2. order) :-0.5433354E+01 (-0.1827543E+00) number of electron 674.0000010 magnetization 46.0833872 augmentation part 200.1914035 magnetization 31.3218840 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.083908 electrons x Angstroem Tr[quadrupol] -14392.125616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000206 eV added-field ion interaction -1.220075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84335E+00 rms(broyden)= 0.84333E+00 rms(prec ) = 0.88383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7138 2.1061 1.4082 1.4082 1.0774 0.5332 0.5332 0.3936 0.1115 0.2744 0.2744 0.2417 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43203373 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404023.42006389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.45464920 PAW double counting = 61617.97145882 -59995.50000944 entropy T*S EENTRO = 0.00013459 eigenvalues EBANDS = -2261.38395504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.88384862 eV energy without entropy = -392.88398321 energy(sigma->0) = -392.88389349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) :-0.1106539E+01 (-0.2950592E-01) number of electron 674.0000010 magnetization 43.7737839 augmentation part 200.1513728 magnetization 29.2370991 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.118893 electrons x Angstroem Tr[quadrupol] -14392.274651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000414 eV added-field ion interaction -1.728771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71185E+00 rms(broyden)= 0.71184E+00 rms(prec ) = 0.73977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7211 1.9388 1.8236 1.1414 1.1414 0.6915 0.6915 0.5622 0.1115 0.2749 0.2749 0.2907 0.2285 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92313049 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404029.32930277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.82958438 PAW double counting = 61586.66070062 -59963.77240483 entropy T*S EENTRO = -0.00104860 eigenvalues EBANDS = -2255.86295032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.99038761 eV energy without entropy = -393.98933901 energy(sigma->0) = -393.99003808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11105 total energy-change (2. order) :-0.2547457E+01 (-0.5632776E-01) number of electron 674.0000010 magnetization 41.0787625 augmentation part 200.1469551 magnetization 27.2520868 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.162851 electrons x Angstroem Tr[quadrupol] -14392.418918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction -1.396181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65736E+00 rms(broyden)= 0.65735E+00 rms(prec ) = 0.69138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7339 2.1575 2.1575 0.9790 0.9790 0.8507 0.8507 0.5674 0.3843 0.1115 0.2767 0.2767 0.2537 0.2046 0.2249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.25535770 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404032.24644288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.22770831 PAW double counting = 61510.16696144 -59886.38278652 entropy T*S EENTRO = -0.00452755 eigenvalues EBANDS = -2255.11601878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.53784486 eV energy without entropy = -396.53331731 energy(sigma->0) = -396.53633568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11697 total energy-change (2. order) :-0.2695674E+01 (-0.6853053E-01) number of electron 674.0000010 magnetization 40.1288323 augmentation part 200.1359848 magnetization 27.3423954 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.209959 electrons x Angstroem Tr[quadrupol] -14392.488614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001290 eV added-field ion interaction -7.437968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59870E+00 rms(broyden)= 0.59869E+00 rms(prec ) = 0.62352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 2.1682 2.1682 0.9893 0.9893 0.9048 0.9048 0.4858 0.4858 0.1115 0.2784 0.2784 0.2488 0.2488 0.2139 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.21305698 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404036.73073008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.41021269 PAW double counting = 61438.17258996 -59813.53939124 entropy T*S EENTRO = -0.01621569 eigenvalues EBANDS = -2246.30494463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.23351860 eV energy without entropy = -399.21730290 energy(sigma->0) = -399.22811337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10565 total energy-change (2. order) :-0.7922809E+00 (-0.1017724E-01) number of electron 674.0000010 magnetization 38.0008198 augmentation part 200.1272312 magnetization 25.6467217 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.215423 electrons x Angstroem Tr[quadrupol] -14392.558005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001358 eV added-field ion interaction -10.202496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57021E+00 rms(broyden)= 0.57020E+00 rms(prec ) = 0.58614E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7561 2.2384 2.2384 1.1716 1.1716 1.0165 1.0165 0.5556 0.5212 0.5212 0.1115 0.2756 0.2756 0.3133 0.2488 0.2041 0.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.44846142 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404038.67041993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.78182731 PAW double counting = 61433.27978533 -59808.61373413 entropy T*S EENTRO = -0.02093370 eigenvalues EBANDS = -2241.79268918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.02579947 eV energy without entropy = -400.00486577 energy(sigma->0) = -400.01882157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11669 total energy-change (2. order) :-0.1699618E+01 (-0.3396701E-01) number of electron 674.0000010 magnetization 32.5402186 augmentation part 200.1001520 magnetization 21.1067430 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.209906 electrons x Angstroem Tr[quadrupol] -14392.929711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001289 eV added-field ion interaction -9.941210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53985E+00 rms(broyden)= 0.53984E+00 rms(prec ) = 0.55168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8365 3.4945 2.0542 1.4532 1.4532 0.9689 0.9689 0.6844 0.6058 0.6058 0.1115 0.3458 0.2761 0.2761 0.2624 0.2422 0.2033 0.2150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70981559 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404044.00462340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.41667655 PAW double counting = 61437.60925562 -59813.14640490 entropy T*S EENTRO = -0.02156545 eigenvalues EBANDS = -2236.85047511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72541768 eV energy without entropy = -401.70385223 energy(sigma->0) = -401.71822919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14006 total energy-change (2. order) :-0.3884469E+01 (-0.1690814E+00) number of electron 674.0000010 magnetization 27.1027627 augmentation part 200.0253183 magnetization 17.6995489 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.241581 electrons x Angstroem Tr[quadrupol] -14393.459018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001707 eV added-field ion interaction -11.441341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52048E+00 rms(broyden)= 0.52046E+00 rms(prec ) = 0.55077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 5.4094 2.1059 1.5434 1.5434 0.9374 0.9374 0.7693 0.6475 0.6475 0.4836 0.1115 0.2757 0.2757 0.3198 0.2564 0.2381 0.2040 0.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.20926679 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404048.99406628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.38666163 PAW double counting = 61394.18225715 -59769.85367290 entropy T*S EENTRO = -0.01415889 eigenvalues EBANDS = -2231.08807721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.60988629 eV energy without entropy = -405.59572740 energy(sigma->0) = -405.60516666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14099 total energy-change (2. order) :-0.3636432E+01 (-0.1383257E+00) number of electron 674.0000010 magnetization 22.5640859 augmentation part 199.9528027 magnetization 15.3650445 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.284688 electrons x Angstroem Tr[quadrupol] -14393.599420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002371 eV added-field ion interaction -13.482931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64162E+00 rms(broyden)= 0.64161E+00 rms(prec ) = 0.70548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 7.1310 2.1073 1.6105 1.6105 0.9644 0.9644 0.6676 0.6676 0.6937 0.5334 0.1115 0.3371 0.2758 0.2758 0.2618 0.2537 0.2169 0.2039 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.16701235 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404039.57335309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.43173449 PAW double counting = 61310.67388578 -59686.21932426 entropy T*S EENTRO = -0.02715943 eigenvalues EBANDS = -2239.26101737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24631810 eV energy without entropy = -409.21915867 energy(sigma->0) = -409.23726496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13135 total energy-change (2. order) :-0.1696317E+01 (-0.6956648E-01) number of electron 674.0000010 magnetization 21.2457398 augmentation part 199.9548179 magnetization 16.0487592 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.301347 electrons x Angstroem Tr[quadrupol] -14393.737829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002657 eV added-field ion interaction -11.574576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59830E+00 rms(broyden)= 0.59830E+00 rms(prec ) = 0.65012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9677 7.3084 2.1024 1.6236 1.6236 0.9751 0.9751 0.6841 0.6841 0.6552 0.4959 0.1115 0.3392 0.2759 0.2759 0.2596 0.2596 0.2178 0.2041 0.1920 0.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.07508169 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404025.25340849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85476579 PAW double counting = 61258.39039297 -59634.15540000 entropy T*S EENTRO = -0.02787452 eigenvalues EBANDS = -2255.38809644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94263557 eV energy without entropy = -410.91476105 energy(sigma->0) = -410.93334406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10555 total energy-change (2. order) :-0.6020051E+00 (-0.5588430E-02) number of electron 674.0000010 magnetization 22.3312132 augmentation part 199.9508540 magnetization 17.8377052 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.302290 electrons x Angstroem Tr[quadrupol] -14393.762924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002673 eV added-field ion interaction -10.708870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59385E+00 rms(broyden)= 0.59385E+00 rms(prec ) = 0.63961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 7.1784 2.1060 1.5844 1.5844 0.9546 0.9546 0.4988 0.6430 0.6430 0.6720 0.5716 0.4100 0.1115 0.2762 0.2762 0.3047 0.2592 0.2358 0.2039 0.2113 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.94077138 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404019.92055918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22417432 PAW double counting = 61251.91172282 -59627.86819838 entropy T*S EENTRO = -0.02444459 eigenvalues EBANDS = -2261.37001048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.54464069 eV energy without entropy = -411.52019610 energy(sigma->0) = -411.53649249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) : 0.6053484E-01 (-0.2528969E-02) number of electron 674.0000010 magnetization 24.2418689 augmentation part 199.9585098 magnetization 19.0499560 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.296872 electrons x Angstroem Tr[quadrupol] -14393.884324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002578 eV added-field ion interaction -9.631181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55850E+00 rms(broyden)= 0.55850E+00 rms(prec ) = 0.59916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 7.0546 2.0806 1.5667 1.5480 1.5480 0.9482 0.9482 0.6726 0.6726 0.6491 0.5579 0.5579 0.1115 0.2758 0.2758 0.3499 0.3087 0.2549 0.2412 0.2040 0.2120 0.1772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.01855576 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404025.42217450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30766128 PAW double counting = 61257.41561507 -59633.19782662 entropy T*S EENTRO = -0.02961370 eigenvalues EBANDS = -2257.13822656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48410585 eV energy without entropy = -411.45449215 energy(sigma->0) = -411.47423462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) : 0.1899172E+00 (-0.4812077E-02) number of electron 674.0000010 magnetization 27.0766579 augmentation part 199.9552771 magnetization 20.7071604 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.294020 electrons x Angstroem Tr[quadrupol] -14393.961139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002529 eV added-field ion interaction -10.415910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53009E+00 rms(broyden)= 0.53009E+00 rms(prec ) = 0.56600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9865 6.8953 2.7981 2.0431 1.5273 1.5273 0.9602 0.9602 0.7100 0.7100 0.6304 0.6304 0.6501 0.1115 0.3869 0.2758 0.2758 0.3128 0.2554 0.2419 0.2129 0.2040 0.1939 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.23387578 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404032.84898522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58948092 PAW double counting = 61281.93564978 -59657.72724780 entropy T*S EENTRO = -0.02818512 eigenvalues EBANDS = -2249.01068038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29418862 eV energy without entropy = -411.26600350 energy(sigma->0) = -411.28479358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11072 total energy-change (2. order) : 0.4271248E-01 (-0.5745239E-02) number of electron 674.0000010 magnetization 31.8725560 augmentation part 199.9547283 magnetization 23.9924272 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.292850 electrons x Angstroem Tr[quadrupol] -14393.991364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002509 eV added-field ion interaction -11.248200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47870E+00 rms(broyden)= 0.47869E+00 rms(prec ) = 0.50632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0758 6.6755 5.4715 1.9958 1.5071 1.5071 1.0562 1.0562 0.7455 0.7455 0.6735 0.6735 0.6220 0.5102 0.1115 0.3469 0.2759 0.2759 0.3015 0.2569 0.2401 0.2120 0.2039 0.1797 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.40160602 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404038.28097636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78013821 PAW double counting = 61327.81842555 -59703.97477917 entropy T*S EENTRO = -0.01570608 eigenvalues EBANDS = -2242.54208773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25147614 eV energy without entropy = -411.23577006 energy(sigma->0) = -411.24624078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12702 total energy-change (2. order) : 0.7419706E-01 (-0.1378940E-01) number of electron 674.0000010 magnetization 31.5775761 augmentation part 199.9761314 magnetization 22.0203889 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.292712 electrons x Angstroem Tr[quadrupol] -14393.958381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002507 eV added-field ion interaction -12.116259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58126E+00 rms(broyden)= 0.58126E+00 rms(prec ) = 0.59897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 6.7729 4.9761 1.9954 1.5042 1.5042 1.0499 1.0499 0.7471 0.7471 0.6763 0.6763 0.6275 0.5091 0.1115 0.3460 0.2759 0.2759 0.3015 0.2567 0.2401 0.2120 0.2039 0.1794 0.1742 0.1002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.53354920 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404038.03810417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.20014612 PAW double counting = 61392.07979054 -59769.03574453 entropy T*S EENTRO = -0.00908114 eigenvalues EBANDS = -2241.46973851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17727908 eV energy without entropy = -411.16819794 energy(sigma->0) = -411.17425203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) :-0.1187278E+00 (-0.4391906E-03) number of electron 674.0000010 magnetization 20.5767730 augmentation part 199.9755346 magnetization 11.0981011 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.291977 electrons x Angstroem Tr[quadrupol] -14393.954203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002494 eV added-field ion interaction -12.085823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57227E+00 rms(broyden)= 0.57227E+00 rms(prec ) = 0.59009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 8.6420 2.0505 2.0505 1.9853 1.5338 1.5338 1.1337 1.1337 0.8250 0.8250 0.6547 0.6547 0.5812 0.5812 0.1115 0.3631 0.2759 0.2759 0.3085 0.2862 0.2547 0.2406 0.2120 0.2039 0.1783 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.56399755 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -404037.65741383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06318420 PAW double counting = 61388.84927089 -59765.76698895 entropy T*S EENTRO = -0.00897464 eigenvalues EBANDS = -2241.90098550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29600687 eV energy without entropy = -411.28703223 energy(sigma->0) = -411.29301532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16520 total energy-change (2. order) :-0.7522073E+00 (-0.6144898E-01) number of electron 674.0000010 magnetization 13.2786127 augmentation part 200.0244218 magnetization 8.0752988 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.245997 electrons x Angstroem Tr[quadrupol] -14393.312596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001770 eV added-field ion interaction -9.448617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51051E+00 rms(broyden)= 0.51048E+00 rms(prec ) = 0.51906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 11.9776 2.3816 2.3816 2.0083 1.5363 1.5363 1.2310 1.2310 0.7880 0.7880 0.6767 0.6767 0.6095 0.6095 0.4507 0.1115 0.3418 0.2759 0.2759 0.3042 0.2585 0.2585 0.2397 0.2120 0.2039 0.1785 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.20192684 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403993.99611518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79619761 PAW double counting = 61271.61681941 -59648.51205070 entropy T*S EENTRO = -0.03192570 eigenvalues EBANDS = -2287.68496987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.04821418 eV energy without entropy = -412.01628848 energy(sigma->0) = -412.03757228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15925 total energy-change (2. order) : 0.9678211E-01 (-0.2442037E-01) number of electron 674.0000010 magnetization 6.7532346 augmentation part 200.0466565 magnetization 4.6563779 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.214192 electrons x Angstroem Tr[quadrupol] -14392.630139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001342 eV added-field ion interaction -8.226989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53082E+00 rms(broyden)= 0.53080E+00 rms(prec ) = 0.54068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2783 15.6827 2.3642 2.3642 2.0425 1.5720 1.5720 1.2410 1.2410 0.7510 0.7510 0.6797 0.6797 0.6417 0.6417 0.4845 0.1115 0.2759 0.2759 0.3353 0.3071 0.2891 0.2628 0.2377 0.2040 0.2123 0.2209 0.1783 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.42398396 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403958.30000553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64822818 PAW double counting = 61204.54082507 -59581.59531606 entropy T*S EENTRO = -0.00163474 eigenvalues EBANDS = -2324.22941636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.95143207 eV energy without entropy = -411.94979733 energy(sigma->0) = -411.95088715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15196 total energy-change (2. order) :-0.7139978E+00 (-0.1616971E-01) number of electron 674.0000010 magnetization 5.1303355 augmentation part 200.0722647 magnetization 4.0928684 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.192994 electrons x Angstroem Tr[quadrupol] -14392.130160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001090 eV added-field ion interaction -4.533709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33333E+00 rms(broyden)= 0.33332E+00 rms(prec ) = 0.34244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 16.2030 2.3501 2.3501 2.0444 1.5888 1.5888 1.2287 1.2287 0.7371 0.7371 0.6907 0.6907 0.6129 0.6129 0.4673 0.1115 0.2759 0.2759 0.3203 0.3203 0.3091 0.2752 0.2424 0.2424 0.2040 0.2121 0.1777 0.1739 0.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.11751628 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403932.51016838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82195379 PAW double counting = 61154.28603214 -59531.31370010 entropy T*S EENTRO = 0.01412172 eigenvalues EBANDS = -2353.64308873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66542986 eV energy without entropy = -412.67955158 energy(sigma->0) = -412.67013710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11519 total energy-change (2. order) :-0.4974754E+00 (-0.1784843E-02) number of electron 674.0000010 magnetization 5.7419227 augmentation part 200.0818765 magnetization 4.9510724 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.190485 electrons x Angstroem Tr[quadrupol] -14391.932940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001062 eV added-field ion interaction -4.474769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28217E+00 rms(broyden)= 0.28217E+00 rms(prec ) = 0.28858E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 15.9618 2.3732 2.3732 2.0261 1.6008 1.6008 1.2210 1.2210 0.7201 0.7201 0.7708 0.6225 0.6225 0.6150 0.4067 0.4067 0.4465 0.1115 0.2759 0.2759 0.3266 0.2971 0.2638 0.2638 0.2390 0.2120 0.2039 0.1741 0.1778 0.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17648371 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403924.26250120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28195453 PAW double counting = 61149.94257299 -59527.01317815 entropy T*S EENTRO = 0.00708112 eigenvalues EBANDS = -2361.85722172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.16290529 eV energy without entropy = -413.16998641 energy(sigma->0) = -413.16526566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) :-0.1355720E+00 (-0.3140873E-03) number of electron 674.0000010 magnetization 5.0652303 augmentation part 200.0830483 magnetization 4.1986708 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.189526 electrons x Angstroem Tr[quadrupol] -14391.903252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001051 eV added-field ion interaction -4.452238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26738E+00 rms(broyden)= 0.26738E+00 rms(prec ) = 0.27349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 18.2845 2.4286 2.4286 1.8491 1.8491 1.7573 1.2475 1.2475 0.9705 0.9705 0.6949 0.6949 0.6738 0.6738 0.6584 0.6584 0.4816 0.1115 0.3550 0.2759 0.2759 0.3237 0.3038 0.2556 0.2519 0.2404 0.2039 0.2120 0.1784 0.1735 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19902606 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403923.28825371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13222260 PAW double counting = 61165.51415088 -59542.70780338 entropy T*S EENTRO = 0.00876176 eigenvalues EBANDS = -2362.71848491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29847728 eV energy without entropy = -413.30723904 energy(sigma->0) = -413.30139786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14567 total energy-change (2. order) :-0.9170381E+00 (-0.4679231E-02) number of electron 674.0000010 magnetization 2.6410546 augmentation part 200.1298439 magnetization 1.9656885 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.150257 electrons x Angstroem Tr[quadrupol] -14391.110602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000660 eV added-field ion interaction -3.529749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18054E+00 rms(broyden)= 0.18054E+00 rms(prec ) = 0.18642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 20.6641 2.1909 2.1909 2.1503 2.1503 1.5668 1.3718 1.3718 0.9983 0.9983 0.7414 0.7414 0.6488 0.6488 0.6454 0.6454 0.5643 0.4465 0.1115 0.3572 0.2759 0.2759 0.3077 0.2878 0.2539 0.2539 0.2400 0.2120 0.2039 0.1784 0.1735 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12190559 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403892.71236560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92717425 PAW double counting = 61239.13563996 -59617.38467085 entropy T*S EENTRO = 0.00584500 eigenvalues EBANDS = -2392.87094711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.21551533 eV energy without entropy = -414.22136033 energy(sigma->0) = -414.21746367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14037 total energy-change (2. order) :-0.5502459E+00 (-0.3494278E-02) number of electron 674.0000010 magnetization 1.4539424 augmentation part 200.1638914 magnetization 1.2325351 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.127228 electrons x Angstroem Tr[quadrupol] -14390.521949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction -1.470373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10765E+00 rms(broyden)= 0.10764E+00 rms(prec ) = 0.11409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 21.4470 2.0965 2.0965 2.2377 2.2377 1.5669 1.4497 1.4497 1.0580 1.0580 0.8116 0.8116 0.6524 0.6524 0.6618 0.6372 0.6372 0.4397 0.1115 0.3688 0.2759 0.2759 0.3119 0.3119 0.2905 0.2573 0.2504 0.2406 0.2120 0.2039 0.1784 0.1735 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.18146834 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403867.03444385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19927804 PAW double counting = 61252.36032223 -59630.99928597 entropy T*S EENTRO = -0.00184763 eigenvalues EBANDS = -2420.03315583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76576125 eV energy without entropy = -414.76391362 energy(sigma->0) = -414.76514537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12668 total energy-change (2. order) :-0.5459326E+00 (-0.1816769E-02) number of electron 674.0000010 magnetization 1.4911445 augmentation part 200.1727836 magnetization 1.4841962 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.086523 electrons x Angstroem Tr[quadrupol] -14389.784189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction -3.581465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83209E-01 rms(broyden)= 0.83206E-01 rms(prec ) = 0.89693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 21.6009 2.3351 2.3351 2.0577 2.0577 1.5405 1.5405 1.5153 1.1176 1.1176 0.8375 0.8375 0.6614 0.6614 0.6632 0.6236 0.6236 0.5393 0.5393 0.1115 0.3587 0.2759 0.2759 0.3268 0.3028 0.2746 0.2523 0.2523 0.2402 0.2120 0.2039 0.1784 0.1735 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.07063102 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403848.73370749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59134611 PAW double counting = 61253.02389296 -59631.66856775 entropy T*S EENTRO = -0.00267954 eigenvalues EBANDS = -2436.15451258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.31169384 eV energy without entropy = -415.30901431 energy(sigma->0) = -415.31080066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11918 total energy-change (2. order) :-0.3540519E+00 (-0.1329623E-02) number of electron 674.0000010 magnetization 1.2671815 augmentation part 200.1723557 magnetization 1.2393847 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.065292 electrons x Angstroem Tr[quadrupol] -14389.326666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction -3.676662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72791E-01 rms(broyden)= 0.72789E-01 rms(prec ) = 0.81769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 22.1173 2.6391 2.6391 2.0368 2.0368 1.3847 1.3847 1.4294 1.4294 1.0506 0.8969 0.8969 0.7594 0.7594 0.6537 0.6537 0.6403 0.6403 0.4897 0.1115 0.3744 0.3663 0.2759 0.2759 0.3081 0.2903 0.2630 0.2561 0.2405 0.2477 0.2039 0.2120 0.1784 0.1735 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97552766 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403836.30443891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21677496 PAW double counting = 61261.31116059 -59639.93228633 entropy T*S EENTRO = -0.00279449 eigenvalues EBANDS = -2448.49159267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66574577 eV energy without entropy = -415.66295128 energy(sigma->0) = -415.66481428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12917 total energy-change (2. order) : 0.1146786E-01 (-0.2635523E-02) number of electron 674.0000010 magnetization 0.8456711 augmentation part 200.1772694 magnetization 0.8463473 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.054034 electrons x Angstroem Tr[quadrupol] -14388.523140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction -3.042712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72751E-01 rms(broyden)= 0.72749E-01 rms(prec ) = 0.75312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 22.6217 2.6792 2.6792 2.0437 2.0437 1.6982 1.6982 1.3528 1.3528 0.9534 0.9534 0.9311 0.7942 0.7942 0.6498 0.6498 0.6297 0.5912 0.5912 0.4674 0.1115 0.3672 0.2759 0.2759 0.3303 0.3057 0.2875 0.2039 0.2120 0.2542 0.2542 0.2404 0.2459 0.1784 0.1735 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60951739 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403812.62980010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17258155 PAW double counting = 61273.44452817 -59652.05901046 entropy T*S EENTRO = -0.00273300 eigenvalues EBANDS = -2472.75126488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65427791 eV energy without entropy = -415.65154491 energy(sigma->0) = -415.65336691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11384 total energy-change (2. order) :-0.4395333E-01 (-0.7256578E-03) number of electron 674.0000010 magnetization 0.5296548 augmentation part 200.1795093 magnetization 0.5917985 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.048129 electrons x Angstroem Tr[quadrupol] -14388.145768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -2.710175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66351E-01 rms(broyden)= 0.66350E-01 rms(prec ) = 0.68761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 22.9356 2.7737 2.7737 2.3477 2.0567 2.0567 1.3942 1.3942 1.3813 1.0018 1.0018 0.9374 0.8343 0.8343 0.6650 0.6650 0.6282 0.6282 0.6413 0.4743 0.4164 0.1115 0.3619 0.2759 0.2759 0.3184 0.3040 0.2862 0.2039 0.2120 0.2531 0.2531 0.2405 0.2440 0.1784 0.1735 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.94207153 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403800.78691992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11353755 PAW double counting = 61265.18890117 -59643.66859379 entropy T*S EENTRO = -0.00219830 eigenvalues EBANDS = -2485.04693290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69823124 eV energy without entropy = -415.69603294 energy(sigma->0) = -415.69749847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11606 total energy-change (2. order) :-0.1468646E+00 (-0.8201793E-03) number of electron 674.0000010 magnetization 0.3245844 augmentation part 200.1776940 magnetization 0.4096722 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.050109 electrons x Angstroem Tr[quadrupol] -14387.796450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction -2.821685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60415E-01 rms(broyden)= 0.60415E-01 rms(prec ) = 0.66304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 23.1424 3.4397 2.4347 2.4347 2.0684 2.0684 1.4703 1.4703 1.5361 1.0675 1.0675 0.8490 0.8490 0.7756 0.7110 0.7110 0.6715 0.6715 0.6194 0.6194 0.4633 0.1115 0.3713 0.3526 0.2759 0.2759 0.3116 0.2962 0.2810 0.2039 0.2120 0.2526 0.2526 0.2414 0.2414 0.1784 0.1735 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.83055642 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403790.17753739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97007562 PAW double counting = 61250.60588823 -59628.85991545 entropy T*S EENTRO = -0.00131204 eigenvalues EBANDS = -2495.77475467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84509585 eV energy without entropy = -415.84378381 energy(sigma->0) = -415.84465850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) :-0.9893333E-01 (-0.1035234E-02) number of electron 674.0000010 magnetization 0.2956276 augmentation part 200.1757198 magnetization 0.3802249 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.062770 electrons x Angstroem Tr[quadrupol] -14387.319083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction -3.347359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52856E-01 rms(broyden)= 0.52855E-01 rms(prec ) = 0.57792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 23.2018 4.3411 2.0605 2.0605 2.2317 2.2317 1.8363 1.4307 1.4307 1.1196 1.1196 0.8557 0.8557 0.8145 0.8145 0.6707 0.6707 0.6914 0.6339 0.6339 0.4745 0.1115 0.3998 0.3569 0.2759 0.2759 0.3240 0.3008 0.2866 0.2039 0.2120 0.2586 0.2586 0.2495 0.2405 0.2393 0.1784 0.1735 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30483990 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403776.20993964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84837348 PAW double counting = 61248.82130849 -59626.97568075 entropy T*S EENTRO = -0.00100166 eigenvalues EBANDS = -2509.29383242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94402918 eV energy without entropy = -415.94302751 energy(sigma->0) = -415.94369529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.6314633E-01 (-0.3756057E-03) number of electron 674.0000010 magnetization 0.2595142 augmentation part 200.1739734 magnetization 0.3208612 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.073062 electrons x Angstroem Tr[quadrupol] -14387.078143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000156 eV added-field ion interaction -3.678241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44972E-01 rms(broyden)= 0.44971E-01 rms(prec ) = 0.52399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 23.2745 5.4646 2.4308 2.4308 2.0499 2.0499 2.0060 1.3705 1.3705 1.1253 1.1253 0.9302 0.9302 0.8401 0.8401 0.6708 0.6708 0.6801 0.6334 0.6334 0.5173 0.4427 0.1115 0.3559 0.3559 0.2759 0.2759 0.3075 0.2972 0.2825 0.2039 0.2120 0.2540 0.2514 0.2410 0.2421 0.1784 0.1735 0.1684 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97391783 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403768.84321734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76582923 PAW double counting = 61251.12713284 -59629.26680647 entropy T*S EENTRO = -0.00135726 eigenvalues EBANDS = -2516.32457775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00717551 eV energy without entropy = -416.00581825 energy(sigma->0) = -416.00672309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11555 total energy-change (2. order) :-0.8400282E-01 (-0.4146259E-03) number of electron 674.0000010 magnetization 0.1764857 augmentation part 200.1732157 magnetization 0.2085164 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.084089 electrons x Angstroem Tr[quadrupol] -14386.875663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000207 eV added-field ion interaction -3.982461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30371E-01 rms(broyden)= 0.30371E-01 rms(prec ) = 0.37518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 23.3584 6.0882 2.5285 2.5285 2.0489 2.0489 1.9836 1.3778 1.3778 1.1704 1.1704 0.9528 0.9528 0.8350 0.8350 0.6748 0.6748 0.6842 0.6235 0.6235 0.4932 0.4932 0.4457 0.1115 0.3767 0.2759 0.2759 0.3437 0.3084 0.2964 0.2800 0.2039 0.2120 0.2530 0.2530 0.2412 0.2412 0.1784 0.1735 0.1684 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66964666 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403762.48791870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65848186 PAW double counting = 61254.43666943 -59632.58976462 entropy T*S EENTRO = -0.00149107 eigenvalues EBANDS = -2522.33870530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09117832 eV energy without entropy = -416.08968725 energy(sigma->0) = -416.09068130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10786 total energy-change (2. order) :-0.6301880E-01 (-0.1170693E-03) number of electron 674.0000010 magnetization -0.0110600 augmentation part 200.1729454 magnetization 0.0166054 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.089429 electrons x Angstroem Tr[quadrupol] -14386.823536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -4.235392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20050E-01 rms(broyden)= 0.20049E-01 rms(prec ) = 0.24034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 23.4361 7.8561 2.6534 2.6534 2.0479 2.0479 1.8703 1.3858 1.3858 1.4295 1.4295 0.9676 0.9676 0.8376 0.8376 0.6797 0.6797 0.7040 0.7040 0.6580 0.6531 0.6531 0.4531 0.1115 0.3814 0.3590 0.2759 0.2759 0.3276 0.3053 0.2943 0.2782 0.2039 0.2120 0.2529 0.2529 0.2412 0.2412 0.1784 0.1735 0.1684 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.41668873 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403761.06770041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59027035 PAW double counting = 61254.79133901 -59632.95408125 entropy T*S EENTRO = -0.00166656 eigenvalues EBANDS = -2523.49095040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15419712 eV energy without entropy = -416.15253056 energy(sigma->0) = -416.15364160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11777 total energy-change (2. order) :-0.1302461E+00 (-0.2569485E-03) number of electron 674.0000010 magnetization -0.0750625 augmentation part 200.1727035 magnetization -0.0373019 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.105416 electrons x Angstroem Tr[quadrupol] -14386.769444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction -4.677998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17785E-01 rms(broyden)= 0.17784E-01 rms(prec ) = 0.21066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 23.4629 9.3367 2.7377 2.7377 2.0485 2.0485 1.8537 1.8537 1.3895 1.3895 1.2490 0.9703 0.9703 0.8391 0.8391 0.7938 0.7938 0.6742 0.6742 0.6426 0.6426 0.6185 0.5080 0.4394 0.1115 0.3643 0.3643 0.2759 0.2759 0.3156 0.2988 0.2988 0.2772 0.2039 0.2120 0.2529 0.2529 0.2412 0.2412 0.1784 0.1735 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97399124 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403759.91053764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46202214 PAW double counting = 61257.62305360 -59635.83265899 entropy T*S EENTRO = -0.00197393 eigenvalues EBANDS = -2524.16024306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28444323 eV energy without entropy = -416.28246930 energy(sigma->0) = -416.28378526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11013 total energy-change (2. order) :-0.6785924E-01 (-0.9199604E-04) number of electron 674.0000010 magnetization -0.0851605 augmentation part 200.1736741 magnetization -0.0471367 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.115492 electrons x Angstroem Tr[quadrupol] -14386.765337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -4.780574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12501E-01 rms(broyden)= 0.12500E-01 rms(prec ) = 0.14231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 23.3832 10.5800 2.6963 2.6963 2.0501 2.0501 2.0112 2.0112 1.3929 1.3929 1.1621 0.9685 0.9685 0.9386 0.9386 0.8388 0.8388 0.6766 0.6766 0.6412 0.6412 0.6126 0.6126 0.4527 0.1115 0.3703 0.3703 0.2759 0.2759 0.3268 0.3051 0.2995 0.2824 0.2039 0.2120 0.2711 0.2530 0.2530 0.2412 0.2412 0.1784 0.1735 0.1684 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.87135045 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403759.63863561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39909507 PAW double counting = 61257.53158372 -59635.74831546 entropy T*S EENTRO = -0.00196754 eigenvalues EBANDS = -2524.32731652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35230248 eV energy without entropy = -416.35033494 energy(sigma->0) = -416.35164663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10814 total energy-change (2. order) :-0.3064982E-01 (-0.5259501E-04) number of electron 674.0000010 magnetization -0.0514675 augmentation part 200.1742965 magnetization -0.0202881 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.123717 electrons x Angstroem Tr[quadrupol] -14386.795259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -4.751890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90386E-02 rms(broyden)= 0.90381E-02 rms(prec ) = 0.95659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5333 23.2406 11.1605 2.6339 1.8524 1.8524 2.1074 1.6533 1.6533 1.4614 1.4614 0.8348 0.8348 0.8694 0.8694 0.8393 0.5579 0.5579 0.6107 0.6107 0.5212 0.4130 0.3561 0.3465 0.3465 0.1590 0.1680 0.1663 0.1741 0.1785 0.2001 0.2115 0.3101 0.3026 0.2959 0.2805 0.2404 0.2529 0.2529 0.2521 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.89997646 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403760.18073855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37725682 PAW double counting = 61255.80676963 -59634.01064211 entropy T*S EENTRO = -0.00185816 eigenvalues EBANDS = -2523.83561980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38295229 eV energy without entropy = -416.38109413 energy(sigma->0) = -416.38233291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9932 total energy-change (2. order) :-0.5548277E-02 (-0.1351727E-04) number of electron 674.0000010 magnetization -0.0200070 augmentation part 200.1746282 magnetization 0.0040988 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.126126 electrons x Angstroem Tr[quadrupol] -14386.804080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction -4.844439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64533E-02 rms(broyden)= 0.64531E-02 rms(prec ) = 0.69274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 23.2064 11.4420 2.4663 2.4663 1.8500 1.8500 1.6802 1.6802 1.4606 1.4606 1.1529 0.8414 0.8414 0.8242 0.8242 0.5823 0.5823 0.5920 0.5920 0.5804 0.4199 0.1457 0.3816 0.3493 0.3493 0.3453 0.3054 0.3026 0.3026 0.1681 0.1663 0.1740 0.1785 0.2003 0.2116 0.2785 0.2518 0.2518 0.2412 0.2449 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.80741019 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403760.63936897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37369946 PAW double counting = 61257.18053029 -59635.40870153 entropy T*S EENTRO = -0.00188890 eigenvalues EBANDS = -2523.26208453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38850057 eV energy without entropy = -416.38661167 energy(sigma->0) = -416.38787094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9215 total energy-change (2. order) :-0.4038350E-02 (-0.1014349E-04) number of electron 674.0000010 magnetization 0.0007389 augmentation part 200.1746014 magnetization 0.0157345 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.131321 electrons x Angstroem Tr[quadrupol] -14386.831085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction -5.043956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42148E-02 rms(broyden)= 0.42145E-02 rms(prec ) = 0.47645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 23.1285 11.7027 2.5708 2.5708 1.8312 1.8312 1.6991 1.6991 1.4781 1.4781 1.2874 0.8585 0.8585 0.8613 0.8613 0.6396 0.6396 0.5500 0.5500 0.5890 0.5692 0.4176 0.3617 0.3439 0.3439 0.1664 0.1664 0.1663 0.1741 0.1787 0.1989 0.3298 0.2114 0.3081 0.2991 0.2991 0.2771 0.2414 0.2508 0.2485 0.2485 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.60785407 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403761.78789764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37544577 PAW double counting = 61256.73358563 -59634.97033664 entropy T*S EENTRO = -0.00192779 eigenvalues EBANDS = -2521.91116575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39253892 eV energy without entropy = -416.39061113 energy(sigma->0) = -416.39189632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8777 total energy-change (2. order) :-0.3162280E-02 (-0.6501659E-05) number of electron 674.0000010 magnetization 0.0056473 augmentation part 200.1738283 magnetization 0.0121933 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.136884 electrons x Angstroem Tr[quadrupol] -14386.881403 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction -4.849235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41787E-02 rms(broyden)= 0.41784E-02 rms(prec ) = 0.55838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 23.0860 11.8813 2.6627 2.5905 1.8355 1.8355 1.6691 1.6691 1.5796 1.5796 1.2244 0.8684 0.8684 0.9396 0.9396 0.6915 0.6915 0.5570 0.5570 0.5909 0.5909 0.4577 0.3960 0.3542 0.3468 0.3468 0.1661 0.1661 0.1663 0.1740 0.1787 0.1989 0.2114 0.3182 0.3027 0.2995 0.2924 0.2761 0.2512 0.2485 0.2485 0.2414 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.80253118 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403763.05733205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37949654 PAW double counting = 61255.82491256 -59634.06195294 entropy T*S EENTRO = -0.00195920 eigenvalues EBANDS = -2520.84330072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39570120 eV energy without entropy = -416.39374200 energy(sigma->0) = -416.39504813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7704 total energy-change (2. order) :-0.2120417E-02 (-0.2977675E-05) number of electron 674.0000010 magnetization 0.0062225 augmentation part 200.1731929 magnetization 0.0088620 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.140139 electrons x Angstroem Tr[quadrupol] -14386.921826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000575 eV added-field ion interaction -4.546408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32386E-02 rms(broyden)= 0.32384E-02 rms(prec ) = 0.43439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 23.1068 12.0452 3.0506 2.4966 1.8299 1.8299 2.0301 1.6287 1.6287 1.4616 1.2346 1.2346 0.8594 0.8594 0.8947 0.8947 0.5644 0.5644 0.6510 0.6040 0.6040 0.5778 0.4040 0.1672 0.1672 0.1664 0.1742 0.1788 0.3643 0.3552 0.3490 0.3404 0.1984 0.2111 0.3050 0.3050 0.3015 0.2792 0.2711 0.2412 0.2515 0.2430 0.2484 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10533181 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403763.86979872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38172902 PAW double counting = 61255.13950262 -59633.37494569 entropy T*S EENTRO = -0.00196584 eigenvalues EBANDS = -2520.33957823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39782162 eV energy without entropy = -416.39585577 energy(sigma->0) = -416.39716634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7345 total energy-change (2. order) :-0.1729108E-02 (-0.2150760E-05) number of electron 674.0000010 magnetization 0.0023488 augmentation part 200.1729513 magnetization 0.0033673 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.142829 electrons x Angstroem Tr[quadrupol] -14386.959974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000597 eV added-field ion interaction -4.207553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22005E-02 rms(broyden)= 0.22002E-02 rms(prec ) = 0.26261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 16.8379 12.0313 2.9676 2.5285 1.7332 1.7332 2.1603 1.6391 1.1896 0.9705 0.9705 1.0061 0.7990 0.7990 0.6944 0.6148 0.6148 0.4960 0.4960 0.5039 0.4044 0.3845 0.3845 0.1503 0.1666 0.1666 0.1784 0.1737 0.3453 0.3278 0.2133 0.3052 0.2936 0.2803 0.2739 0.2649 0.2358 0.2501 0.2435 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.44416510 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403764.59035127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38308516 PAW double counting = 61254.46385067 -59632.69801899 entropy T*S EENTRO = -0.00196530 eigenvalues EBANDS = -2519.96221950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39955072 eV energy without entropy = -416.39758542 energy(sigma->0) = -416.39889562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6612 total energy-change (2. order) :-0.6857162E-03 (-0.1038913E-05) number of electron 674.0000010 magnetization -0.0075402 augmentation part 200.1726501 magnetization -0.0056159 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.144367 electrons x Angstroem Tr[quadrupol] -14387.017013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000610 eV added-field ion interaction -3.391381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13206E-02 rms(broyden)= 0.13201E-02 rms(prec ) = 0.14370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 16.8149 12.0939 3.1410 2.6519 2.2142 1.7797 1.7797 1.6110 1.6110 0.9982 0.9982 0.9448 0.7719 0.7719 0.7146 0.7146 0.5913 0.5480 0.5480 0.4400 0.4400 0.3885 0.3885 0.1431 0.3735 0.1667 0.1667 0.1784 0.1737 0.3341 0.2131 0.3147 0.2925 0.2925 0.2745 0.2777 0.2354 0.2565 0.2419 0.2436 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26032359 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403765.16724515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38510176 PAW double counting = 61254.35601756 -59632.58916011 entropy T*S EENTRO = -0.00195757 eigenvalues EBANDS = -2520.20521995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40023644 eV energy without entropy = -416.39827887 energy(sigma->0) = -416.39958392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6652 total energy-change (2. order) :-0.8494161E-03 (-0.7300793E-06) number of electron 674.0000010 magnetization -0.0247734 augmentation part 200.1725135 magnetization -0.0209902 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.147435 electrons x Angstroem Tr[quadrupol] -14386.754282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000636 eV added-field ion interaction -8.742093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19732E-02 rms(broyden)= 0.19729E-02 rms(prec ) = 0.26319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 16.5726 12.0388 3.2813 2.6629 2.2728 1.8181 1.8181 1.6545 1.6545 1.0479 1.0479 0.9307 0.7873 0.7873 0.7737 0.7737 0.5832 0.5832 0.5700 0.4519 0.4519 0.1099 0.4174 0.3821 0.3821 0.3596 0.1662 0.1677 0.1737 0.1783 0.3353 0.2135 0.3097 0.2920 0.2920 0.2764 0.2744 0.2366 0.2559 0.2513 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.90958607 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403765.56877585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38550898 PAW double counting = 61254.05713888 -59632.29008876 entropy T*S EENTRO = -0.00195934 eigenvalues EBANDS = -2514.45439925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40108586 eV energy without entropy = -416.39912652 energy(sigma->0) = -416.40043275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6512 total energy-change (2. order) :-0.5541195E-03 (-0.4158675E-06) number of electron 674.0000010 magnetization -0.0283304 augmentation part 200.1725714 magnetization -0.0212681 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.149456 electrons x Angstroem Tr[quadrupol] -14386.642266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction -11.091515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23715E-02 rms(broyden)= 0.23713E-02 rms(prec ) = 0.31664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 16.6343 12.0110 3.6835 2.5982 1.8290 1.8290 2.3024 1.6799 1.6799 1.1224 1.0282 1.0282 0.7741 0.7741 0.8945 0.8945 0.5611 0.5611 0.5592 0.5177 0.5177 0.1075 0.4088 0.4088 0.3768 0.3768 0.1677 0.1662 0.1783 0.1737 0.3390 0.3317 0.2139 0.2945 0.2945 0.2854 0.2773 0.2722 0.2370 0.2543 0.2507 0.2409 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.56014583 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403765.72605334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38532842 PAW double counting = 61253.89389253 -59632.12684741 entropy T*S EENTRO = -0.00195545 eigenvalues EBANDS = -2511.94805397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40163998 eV energy without entropy = -416.39968452 energy(sigma->0) = -416.40098816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4655 total energy-change (2. order) :-0.3324729E-03 (-0.2376444E-06) number of electron 674.0000010 magnetization -0.0122974 augmentation part 200.1725947 magnetization -0.0047420 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.150281 electrons x Angstroem Tr[quadrupol] -14386.600852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction -12.049511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15931E-02 rms(broyden)= 0.15928E-02 rms(prec ) = 0.17467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 17.4857 12.1121 4.1558 2.6626 1.7320 1.7320 2.0694 1.9071 1.8394 1.0687 1.0687 1.1183 1.1183 0.7846 0.7846 0.7170 0.7170 0.5442 0.5442 0.5625 0.5625 0.0774 0.4616 0.4231 0.3879 0.3760 0.3760 0.1662 0.1684 0.1783 0.1735 0.3410 0.3308 0.2138 0.2971 0.2971 0.2704 0.2757 0.2789 0.2370 0.2498 0.2472 0.2404 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.60214315 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403765.91364378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38572128 PAW double counting = 61253.87875478 -59632.11236097 entropy T*S EENTRO = -0.00195090 eigenvalues EBANDS = -2510.80253943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40197245 eV energy without entropy = -416.40002154 energy(sigma->0) = -416.40132215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6416 total energy-change (2. order) :-0.1818675E-03 (-0.4039817E-06) number of electron 674.0000010 magnetization -0.0134304 augmentation part 200.1725669 magnetization -0.0092814 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.150471 electrons x Angstroem Tr[quadrupol] -14386.628363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000662 eV added-field ion interaction -11.615800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11216E-02 rms(broyden)= 0.11210E-02 rms(prec ) = 0.14440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 11.8359 11.8359 3.9004 2.6214 1.7447 1.7447 2.1840 1.7290 1.3856 0.8947 0.8947 0.9529 0.9140 0.6824 0.6824 0.7143 0.6126 0.6126 0.5952 0.0545 0.5025 0.3755 0.3755 0.3799 0.1780 0.1663 0.1684 0.1734 0.3452 0.3323 0.3188 0.3052 0.2291 0.2913 0.2793 0.2710 0.2516 0.2477 0.2417 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.03585243 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.17663979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38661629 PAW double counting = 61253.99676823 -59632.23175637 entropy T*S EENTRO = -0.00194987 eigenvalues EBANDS = -2510.97294866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40215432 eV energy without entropy = -416.40020445 energy(sigma->0) = -416.40150436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3005 total energy-change (2. order) :-0.5071946E-04 (-0.3197460E-07) number of electron 674.0000010 magnetization -0.0077491 augmentation part 200.1726088 magnetization -0.0032521 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.150437 electrons x Angstroem Tr[quadrupol] -14386.626827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000662 eV added-field ion interaction -11.613227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83229E-03 rms(broyden)= 0.83166E-03 rms(prec ) = 0.94238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 11.8487 11.8487 4.0114 2.6220 2.2475 1.6754 1.6754 1.7301 1.3931 0.9813 0.9813 1.0269 0.6760 0.6760 0.8303 0.8303 0.6715 0.6126 0.6126 0.0591 0.5637 0.4996 0.1782 0.1734 0.1663 0.1684 0.3790 0.3584 0.3584 0.3488 0.3324 0.2264 0.3165 0.3052 0.2919 0.2784 0.2715 0.2507 0.2484 0.2409 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.03842520 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.17788587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38637852 PAW double counting = 61253.96271133 -59632.19765716 entropy T*S EENTRO = -0.00194956 eigenvalues EBANDS = -2510.97413090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40220504 eV energy without entropy = -416.40025547 energy(sigma->0) = -416.40155518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.8849663E-04 (-0.4528751E-07) number of electron 674.0000010 magnetization -0.0029079 augmentation part 200.1725990 magnetization 0.0000718 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.150298 electrons x Angstroem Tr[quadrupol] -14386.648736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000661 eV added-field ion interaction -11.154052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73270E-03 rms(broyden)= 0.73198E-03 rms(prec ) = 0.92564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 11.8383 11.8383 4.1273 2.6210 2.3328 1.6782 1.6782 1.7968 1.3981 1.2440 1.2440 0.6928 0.6928 0.9032 0.8411 0.8411 0.7100 0.6112 0.6112 0.6213 0.5329 0.0630 0.4490 0.3838 0.3583 0.3583 0.1780 0.1663 0.1686 0.1734 0.3485 0.3326 0.3061 0.3054 0.2226 0.2811 0.2744 0.2680 0.2516 0.2480 0.2409 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.49760171 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.23640857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38646482 PAW double counting = 61253.94057926 -59632.17522670 entropy T*S EENTRO = -0.00195046 eigenvalues EBANDS = -2511.37525702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40229353 eV energy without entropy = -416.40034308 energy(sigma->0) = -416.40164338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4242 total energy-change (2. order) :-0.1359809E-03 (-0.1223655E-06) number of electron 674.0000010 magnetization -0.0024398 augmentation part 200.1725593 magnetization -0.0008163 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.150198 electrons x Angstroem Tr[quadrupol] -14386.669226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000660 eV added-field ion interaction -10.698471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44810E-03 rms(broyden)= 0.44693E-03 rms(prec ) = 0.55542E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 11.8629 11.8629 4.2725 2.6175 2.4340 1.6701 1.6701 1.8810 1.5020 1.5020 1.4097 0.7002 0.7002 0.8918 0.8152 0.8152 0.7208 0.6611 0.6175 0.6175 0.0657 0.5423 0.4747 0.1780 0.1734 0.1685 0.1662 0.4070 0.3787 0.3585 0.3585 0.3480 0.3324 0.2226 0.3086 0.3048 0.2815 0.2748 0.2685 0.2515 0.2481 0.2409 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.95318385 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.28894743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38653019 PAW double counting = 61253.90857273 -59632.14264404 entropy T*S EENTRO = -0.00195009 eigenvalues EBANDS = -2511.77907813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40242951 eV energy without entropy = -416.40047942 energy(sigma->0) = -416.40177948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3800 total energy-change (2. order) :-0.1492107E-03 (-0.7604104E-07) number of electron 674.0000010 magnetization -0.0057410 augmentation part 200.1725468 magnetization -0.0045296 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.150036 electrons x Angstroem Tr[quadrupol] -14386.688440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000659 eV added-field ion interaction -10.239275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31320E-03 rms(broyden)= 0.31152E-03 rms(prec ) = 0.33353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 11.9833 11.9833 4.6180 2.8815 2.6477 1.6488 1.6488 1.9931 1.5279 1.5279 1.4027 0.8674 0.8674 0.7028 0.7028 0.9004 0.8435 0.7208 0.6052 0.6052 0.6243 0.0653 0.5518 0.4799 0.1779 0.1733 0.1690 0.1662 0.3823 0.3628 0.3628 0.3407 0.3407 0.2200 0.3312 0.3076 0.3046 0.2815 0.2747 0.2682 0.2410 0.2428 0.2515 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.41238144 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.29991780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38644828 PAW double counting = 61253.86499136 -59632.09852020 entropy T*S EENTRO = -0.00194992 eigenvalues EBANDS = -2512.22791531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40257872 eV energy without entropy = -416.40062880 energy(sigma->0) = -416.40192875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3607 total energy-change (2. order) :-0.1674062E-03 (-0.7112536E-07) number of electron 674.0000010 magnetization -0.0014559 augmentation part 200.1726042 magnetization 0.0002852 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.149572 electrons x Angstroem Tr[quadrupol] -14386.729935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000654 eV added-field ion interaction -9.315089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41073E-03 rms(broyden)= 0.40946E-03 rms(prec ) = 0.43724E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 12.1297 4.6310 4.6310 3.0323 2.0273 2.0273 1.6232 1.1835 1.1835 1.4109 1.4109 0.9245 0.6641 0.6641 0.8484 0.6721 0.6721 0.6066 0.0483 0.5007 0.5007 0.4274 0.3809 0.3809 0.3930 0.1747 0.1684 0.1662 0.3331 0.3186 0.3051 0.3051 0.2931 0.2748 0.2688 0.2334 0.2504 0.2478 0.2478 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.33657112 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.29067726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38614244 PAW double counting = 61253.85659288 -59632.09019286 entropy T*S EENTRO = -0.00194883 eigenvalues EBANDS = -2513.16113705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40274613 eV energy without entropy = -416.40079730 energy(sigma->0) = -416.40209652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3224 total energy-change (2. order) :-0.4405864E-04 (-0.3509148E-07) number of electron 674.0000010 magnetization -0.0030142 augmentation part 200.1725426 magnetization -0.0023437 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.149450 electrons x Angstroem Tr[quadrupol] -14386.751056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction -8.861572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22725E-03 rms(broyden)= 0.22495E-03 rms(prec ) = 0.25457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 12.2143 4.7262 4.7262 3.5480 1.9979 1.9979 2.0258 1.1895 1.1895 1.4245 1.4245 1.0292 0.6665 0.6665 0.8483 0.7033 0.7033 0.6144 0.0467 0.5266 0.5266 0.4748 0.3962 0.3962 0.3934 0.1747 0.1662 0.1686 0.3601 0.2150 0.3332 0.3186 0.3041 0.2956 0.2379 0.2415 0.2506 0.2471 0.2706 0.2775 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.79008898 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.30741414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38624459 PAW double counting = 61253.91947081 -59632.15320705 entropy T*S EENTRO = -0.00194944 eigenvalues EBANDS = -2513.59792735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40279019 eV energy without entropy = -416.40084075 energy(sigma->0) = -416.40214038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2975 total energy-change (2. order) :-0.5890002E-04 (-0.2877964E-07) number of electron 674.0000010 magnetization -0.0013473 augmentation part 200.1725448 magnetization -0.0004091 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.149272 electrons x Angstroem Tr[quadrupol] -14386.772176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction -8.405699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29961E-03 rms(broyden)= 0.29787E-03 rms(prec ) = 0.35515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 12.2800 4.7078 4.7078 4.0124 2.1335 2.0744 2.0744 1.4896 1.4896 1.2056 1.2056 1.0602 0.6677 0.6677 0.8264 0.7456 0.6953 0.6953 0.0472 0.5949 0.5218 0.5218 0.4501 0.3925 0.3816 0.3816 0.1662 0.1683 0.1749 0.1834 0.3338 0.3207 0.3103 0.3037 0.2957 0.2775 0.2338 0.2697 0.2616 0.2504 0.2470 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.24596398 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.30752693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38618720 PAW double counting = 61253.93391684 -59632.16779671 entropy T*S EENTRO = -0.00194985 eigenvalues EBANDS = -2514.05354704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40284909 eV energy without entropy = -416.40089923 energy(sigma->0) = -416.40219914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3211 total energy-change (2. order) :-0.3476080E-04 (-0.3609712E-07) number of electron 674.0000010 magnetization -0.0010021 augmentation part 200.1725247 magnetization -0.0005434 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.149142 electrons x Angstroem Tr[quadrupol] -14386.815646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000651 eV added-field ion interaction -7.508372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16567E-03 rms(broyden)= 0.16250E-03 rms(prec ) = 0.18779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 12.2803 4.8741 4.8741 4.1003 2.1998 1.9407 1.9407 1.6644 1.6644 1.2131 1.2131 1.1857 0.6675 0.6675 0.8125 0.8125 0.7203 0.7203 0.6443 0.0513 0.5834 0.5081 0.4230 0.4230 0.3937 0.3937 0.3921 0.1662 0.1685 0.1747 0.1806 0.3329 0.2261 0.3210 0.3089 0.3039 0.2902 0.2753 0.2693 0.2401 0.2543 0.2500 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.14329182 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.31473104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38619275 PAW double counting = 61253.96107774 -59632.19508588 entropy T*S EENTRO = -0.00195011 eigenvalues EBANDS = -2514.94358255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40288385 eV energy without entropy = -416.40093374 energy(sigma->0) = -416.40223381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2843 total energy-change (2. order) :-0.1901541E-04 (-0.2296295E-07) number of electron 674.0000010 magnetization -0.0001593 augmentation part 200.1725228 magnetization 0.0001708 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.149093 electrons x Angstroem Tr[quadrupol] -14386.837260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction -7.061070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11467E-03 rms(broyden)= 0.11004E-03 rms(prec ) = 0.11301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2044 12.2849 5.0784 5.0784 4.2208 2.3167 1.9995 1.9995 1.7716 1.6261 1.4663 1.1273 1.1273 0.6643 0.6643 0.8406 0.8406 0.8474 0.7176 0.6652 0.6063 0.0616 0.5286 0.5286 0.4586 0.3947 0.3864 0.3864 0.1662 0.1685 0.1748 0.1794 0.3551 0.2095 0.3327 0.3099 0.3083 0.3030 0.2787 0.2743 0.2393 0.2467 0.2516 0.2516 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.59059415 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.31500312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38616478 PAW double counting = 61253.96245007 -59632.19646607 entropy T*S EENTRO = -0.00195077 eigenvalues EBANDS = -2515.39059532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40290287 eV energy without entropy = -416.40095209 energy(sigma->0) = -416.40225261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3002 total energy-change (2. order) :-0.1724565E-04 (-0.2649621E-07) number of electron 674.0000010 magnetization -0.0006233 augmentation part 200.1725178 magnetization -0.0005400 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.148930 electrons x Angstroem Tr[quadrupol] -14387.016745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000649 eV added-field ion interaction -3.498580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87834E-04 rms(broyden)= 0.81706E-04 rms(prec ) = 0.10702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 11.9937 7.6976 5.3685 3.6817 2.2607 2.0523 1.8968 1.6633 1.3429 1.3429 0.9921 0.7335 0.7335 0.8836 0.7869 0.7283 0.0595 0.6307 0.6307 0.5877 0.4657 0.4657 0.4858 0.1680 0.1663 0.1816 0.3799 0.3799 0.3724 0.2241 0.3135 0.3135 0.3123 0.2984 0.2403 0.2498 0.2517 0.2602 0.2750 0.2704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15308623 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.32108032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38616470 PAW double counting = 61253.96808082 -59632.20212741 entropy T*S EENTRO = -0.00195133 eigenvalues EBANDS = -2518.94699622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40292011 eV energy without entropy = -416.40096878 energy(sigma->0) = -416.40226967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2953 total energy-change (2. order) :-0.1412001E-04 (-0.2932128E-07) number of electron 674.0000010 magnetization -0.0007743 augmentation part 200.1725166 magnetization -0.0006231 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.149015 electrons x Angstroem Tr[quadrupol] -14387.061254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction -2.611375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11662E-03 rms(broyden)= 0.11207E-03 rms(prec ) = 0.15536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 12.0980 8.9727 5.3917 3.6778 2.3736 2.0558 1.7775 1.7775 1.3278 1.3278 1.0362 0.7585 0.7585 0.8882 0.8150 0.7012 0.6803 0.6803 0.6304 0.0585 0.5019 0.5019 0.4367 0.4367 0.1677 0.1664 0.1814 0.3689 0.3689 0.3738 0.2174 0.3104 0.3104 0.3118 0.2980 0.2400 0.2756 0.2714 0.2580 0.2485 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04028967 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.32021672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38614669 PAW double counting = 61253.95884500 -59632.19284059 entropy T*S EENTRO = -0.00195167 eigenvalues EBANDS = -2519.83511003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40293423 eV energy without entropy = -416.40098256 energy(sigma->0) = -416.40228368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2523 total energy-change (2. order) :-0.6204944E-05 (-0.1190809E-07) number of electron 674.0000010 magnetization -0.0007743 augmentation part 200.1725166 magnetization -0.0006231 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.149049 electrons x Angstroem Tr[quadrupol] -14387.083656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction -2.167256 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48440901 Ewald energy TEWEN = 353840.61127011 -Hartree energ DENC = -403766.32348684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38616350 PAW double counting = 61253.95514134 -59632.18913036 entropy T*S EENTRO = -0.00195163 eigenvalues EBANDS = -2520.27598888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40294044 eV energy without entropy = -416.40098881 energy(sigma->0) = -416.40228989 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71923 E6 (eV) : -19.9438 E8 (eV) : -17.7754 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65231 1353.65231 1353.65231 Ewald 389357.59822388729.39642************ -367.04994 -179.87402 -13.46931 Hartree399620.08656399143.87629************ -270.17482 -156.21587 29.26398 E(xc) -2990.53047 -2990.92793 -3009.25797 -0.39596 -0.24743 -0.18880 Local ************************807080.85903 623.89367 332.18656 -22.61797 n-local 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-.129E+02 -.174E-04 -.530E-04 0.105E-02 ----------------------------------------------------------------------------------------------- -.767E+02 -.546E+02 0.116E+02 -.711E-12 0.853E-13 -.500E-11 0.767E+02 0.546E+02 -.114E+02 0.102E-03 -.231E-03 -.252E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00217 6.36584 0.01933 0.000689 -0.002069 -0.005772 9.61908 8.76646 0.01608 -0.000832 -0.001718 0.000255 8.23250 6.36687 0.01744 0.001006 -0.000810 -0.006401 6.84463 8.76699 0.02506 0.002401 -0.001771 -0.004204 12.38765 3.96451 0.02068 0.002886 -0.001146 -0.003117 11.00421 1.56243 0.03037 0.001413 -0.000190 0.000487 9.61799 3.96436 0.02105 0.000658 -0.001020 -0.007747 2.68897 1.56590 0.02090 0.000860 -0.000761 -0.004143 15.16040 8.76628 0.03039 0.003714 -0.000892 -0.001721 13.77239 6.36730 0.01605 0.002993 -0.001935 -0.001697 12.38764 8.76591 0.02306 0.002915 -0.001273 0.000836 5.45921 6.36627 0.01494 0.003743 0.000861 -0.004584 8.23115 1.56255 0.02611 0.002232 0.000612 -0.002434 6.84666 3.96368 0.01933 0.002724 -0.000487 -0.008978 5.46017 1.56304 0.02506 0.000414 -0.001724 -0.007240 4.07365 3.96410 0.01541 -0.000240 -0.000356 -0.010503 12.38813 7.16116 2.31683 0.001554 -0.001272 -0.006932 11.00378 4.75789 2.31583 -0.000878 0.000710 -0.008359 9.61836 7.16439 2.31331 0.001970 -0.003984 -0.005135 13.77474 4.76052 2.30802 0.002393 -0.002313 -0.005705 11.00371 9.56110 2.32308 0.001943 0.003410 -0.007553 4.07743 2.36171 2.31841 -0.001191 0.002906 -0.006650 8.23486 9.56623 2.31350 -0.003802 -0.003936 -0.003067 12.39376 2.35869 2.32254 -0.004775 0.002832 -0.002018 8.23223 4.76049 2.31059 -0.003072 -0.000762 -0.003876 6.84442 7.16156 2.31249 0.001868 -0.004478 -0.000335 5.45907 4.75959 2.30578 -0.001084 -0.001124 -0.014156 15.16056 7.15932 2.31572 0.002052 0.000995 -0.005304 9.61924 2.35631 2.32084 -0.001582 0.005679 -0.001716 13.77380 9.56086 2.32580 0.002479 0.000537 -0.002941 6.84589 2.35930 2.32071 0.000645 0.002104 -0.010783 16.54763 9.55565 2.33341 0.000782 0.003698 -0.007311 5.46139 3.15372 4.57165 0.002646 -0.000737 -0.013144 4.06997 5.55397 4.55365 -0.004485 0.000309 -0.005912 2.68542 3.15346 4.57503 -0.006252 -0.000916 -0.011302 12.38449 5.55137 4.56755 -0.002599 0.003591 -0.008894 6.84656 0.75697 4.58569 -0.000480 -0.000889 -0.011003 11.00273 7.95751 4.57920 0.003458 -0.000218 -0.010597 4.07332 0.75847 4.58091 -0.000828 -0.002472 -0.009029 13.77408 7.96187 4.57598 0.000952 0.003463 -0.006232 9.62095 5.55425 4.56558 -0.002043 0.000788 -0.012249 8.23936 3.15236 4.56991 -0.008558 -0.001236 -0.016805 6.84641 5.55586 4.55611 -0.006725 -0.002379 -0.009096 11.00509 3.14797 4.57802 -0.002557 0.003574 -0.011871 8.23161 7.96908 4.56288 -0.001139 0.001299 -0.012115 1.30099 0.75542 4.58459 -0.002254 -0.000831 -0.008058 5.45966 7.95170 4.58802 -0.000041 0.004659 -0.013709 9.61860 0.75331 4.58921 0.001162 0.002912 -0.010254 6.84833 3.93956 6.84298 -0.009087 -0.007500 -0.045894 5.45707 1.54574 6.88339 -0.001183 -0.007208 -0.014279 4.05541 3.94139 6.84180 -0.003094 -0.003632 -0.013325 8.23135 1.54931 6.88680 0.001789 -0.004061 -0.020930 5.45474 6.34923 6.84588 -0.002826 0.012915 -0.018525 15.15446 8.75479 6.89009 -0.000967 0.000811 -0.012297 13.75425 6.36011 6.84139 -0.005314 -0.003279 -0.006413 12.38477 8.75650 6.88469 -0.004206 0.001568 -0.013419 2.68071 1.54591 6.88349 0.000241 0.000248 -0.018394 12.37842 3.95060 6.87572 0.004975 0.002376 -0.010762 10.99863 1.55010 6.88960 0.002433 0.000162 -0.017503 9.62216 3.94805 6.87002 0.008758 0.014531 -0.028618 9.61633 8.75701 6.87765 -0.000251 -0.000433 -0.009275 8.24344 6.36933 6.82964 0.026389 0.016342 -0.005380 6.84708 8.75655 6.88130 -0.004480 -0.003385 -0.008703 11.00151 6.35437 6.87523 -0.011722 -0.003996 0.000778 8.33621 3.67335 9.75136 0.358466 -1.399222 0.073064 8.26867 5.48268 8.84274 -0.270105 -0.034832 0.660277 5.55706 4.88951 9.56593 -0.114145 0.065749 -0.115544 4.70375 6.17225 9.55799 -0.175604 -0.025318 0.014670 7.58523 5.01278 9.44382 0.414911 0.325256 0.425441 4.69833 5.24830 9.23894 0.184902 0.144615 0.263031 8.52166 3.25685 10.70343 -0.393372 0.607514 -0.326402 6.39860 4.44097 11.55560 0.023536 -0.421416 0.468859 7.81408 4.58855 11.28614 -0.027180 0.720957 -0.891378 ----------------------------------------------------------------------------------- total drift: -0.000305 -0.000037 -0.002759 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1221659741 eV energy without entropy= -454.1202143454 energy(sigma->0) = -454.12151543 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.836 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.197 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.195 7.836 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.274 7.198 7.837 43 0.366 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.840 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.370 0.214 7.215 7.800 50 0.375 0.213 7.205 7.793 51 0.366 0.212 7.210 7.789 52 0.375 0.215 7.203 7.793 53 0.364 0.216 7.209 7.789 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.800 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.217 7.209 7.802 61 0.376 0.216 7.202 7.793 62 0.383 0.226 7.216 7.824 63 0.375 0.214 7.205 7.793 64 0.375 0.216 7.203 7.794 65 1.074 0.736 0.363 2.173 66 1.115 0.631 0.313 2.060 67 1.153 0.644 0.347 2.144 68 1.176 0.626 0.351 2.153 69 0.153 0.624 0.000 0.777 70 0.148 0.638 0.000 0.786 71 0.153 0.627 0.000 0.780 72 0.154 0.625 0.000 0.779 73 0.529 0.673 0.089 1.292 -------------------------------------------------- tot 29.34 21.43 462.31 513.09 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): 6147.205 User time (sec): 4793.204 System time (sec): 1354.000 Elapsed time (sec): 6151.436 Maximum memory used (kb): 203096. Average memory used (kb): N/A Minor page faults: 586475 Major page faults: 9 Voluntary context switches: 3195