vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.10.01 09:52:13 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 2.79 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 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 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 2.79 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 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 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 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 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 0.495 0.080- 41 2.76 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 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 37 2.77 17 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 20 2.77 21 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 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 20 2.77 22 2.77 18 2.77 46 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 2.75 41 2.76 31 2.77 18 2.77 42 2.77 26 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 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 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 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 48 2.76 26 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 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 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 44 2.77 22 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 34 2.77 44 2.77 55 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 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 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 62 2.78 45 2.79 49 2.79 53 2.80 44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 62 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.80 47 0.078 0.828 0.158- 53 2.77 32 2.77 43 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 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79 62 2.82 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 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.77 60 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 55 2.79 51 2.79 62 2.79 34 2.79 43 2.80 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 58 2.77 36 2.77 40 2.77 54 2.77 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 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.78 42 2.80 62 2.80 41 2.80 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 0.664 0.234- 66 2.14 61 2.75 64 2.76 45 2.76 41 2.76 63 2.76 43 2.78 53 2.79 60 2.80 49 2.82 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.541 0.409 0.327- 69 1.20 66 1.69 66 0.460 0.567 0.301- 69 0.99 65 1.69 62 2.14 60 2.77 67 0.246 0.509 0.330- 70 0.98 68 1.55 68 0.102 0.644 0.330- 70 0.97 67 1.55 69 0.434 0.517 0.323- 66 0.99 65 1.20 70 0.151 0.549 0.318- 68 0.97 67 0.98 71 0.598 0.336 0.378- 72 0.348 0.459 0.397- 73 0.475 0.466 0.395- 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 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660854080 0.662990070 0.000649440 0.411070490 0.913016070 0.000564400 0.410982250 0.663082800 0.000597090 0.160814320 0.913060790 0.000870450 0.910865100 0.412890680 0.000687540 0.911152070 0.162705100 0.001052440 0.661059420 0.412866900 0.000713760 0.160977000 0.163049470 0.000721510 0.910918640 0.912996180 0.001060640 0.910637270 0.663154400 0.000557170 0.660834290 0.912953380 0.000801470 0.160872080 0.663051150 0.000520530 0.661043850 0.162735390 0.000897050 0.411135420 0.412811560 0.000650370 0.411084520 0.162784050 0.000850400 0.160971040 0.412864330 0.000499570 0.744454750 0.745802390 0.079740860 0.744756330 0.495492590 0.079676890 0.494510810 0.746106950 0.079594870 0.994516570 0.495770440 0.079412430 0.494600510 0.995787360 0.079949230 0.244741570 0.245992280 0.079770020 0.244544250 0.996288680 0.079615080 0.994933700 0.245650960 0.079928950 0.494560220 0.495778750 0.079507270 0.244374430 0.745810910 0.079603030 0.244495600 0.495686970 0.079344890 0.994603150 0.745612550 0.079723830 0.744858250 0.245415540 0.079890310 0.744477940 0.995727540 0.080057900 0.494616620 0.245717510 0.079853870 0.994906900 0.995173650 0.080328970 0.328387080 0.328294670 0.157291510 0.077808500 0.578375460 0.156735010 0.077908200 0.328344730 0.157403180 0.827942310 0.578143420 0.157186770 0.578136630 0.078773630 0.157823640 0.578000740 0.828757150 0.157593550 0.327866070 0.078984590 0.157652900 0.827730810 0.829217280 0.157510300 0.578668630 0.578355420 0.157005540 0.578952930 0.328228160 0.157231310 0.328082930 0.578547550 0.156720880 0.828764970 0.327745590 0.157518740 0.327225510 0.830366350 0.156877910 0.077931970 0.078629240 0.157797480 0.078379600 0.828062800 0.157945360 0.828322560 0.078395600 0.157957810 0.412297900 0.410046900 0.235166990 0.411735620 0.160794550 0.236902950 0.160533330 0.410175980 0.235359430 0.661797940 0.161234250 0.237010110 0.161248110 0.661294710 0.235628340 0.910941470 0.911731570 0.237164530 0.909346620 0.662281980 0.235473770 0.661036790 0.911926400 0.236957540 0.161276040 0.160920760 0.236883800 0.910821760 0.411386970 0.236635060 0.911386690 0.161305300 0.237116170 0.662777690 0.411027220 0.236119140 0.411319480 0.912024410 0.236718210 0.411628620 0.664319200 0.234314360 0.161529610 0.911959550 0.236884230 0.661338850 0.661723060 0.236602080 0.541353540 0.408834340 0.326565800 0.460350490 0.566805140 0.300721750 0.245967980 0.508614570 0.330077660 0.101814230 0.644064570 0.329644330 0.434099470 0.517156480 0.323288620 0.151473620 0.549493950 0.317738050 0.598137020 0.336029930 0.378202820 0.347994490 0.458856300 0.397403440 0.474623910 0.466262320 0.395258100 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 11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550 length of vectors 11.086898970 11.086898973 29.052412060 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) 0.66085408 0.66299007 0.00064944 0.41107049 0.91301607 0.00056440 0.41098225 0.66308280 0.00059709 0.16081432 0.91306079 0.00087045 0.91086510 0.41289068 0.00068754 0.91115207 0.16270510 0.00105244 0.66105942 0.41286690 0.00071376 0.16097700 0.16304947 0.00072151 0.91091864 0.91299618 0.00106064 0.91063727 0.66315440 0.00055717 0.66083429 0.91295338 0.00080147 0.16087208 0.66305115 0.00052053 0.66104385 0.16273539 0.00089705 0.41113542 0.41281156 0.00065037 0.41108452 0.16278405 0.00085040 0.16097104 0.41286433 0.00049957 0.74445475 0.74580239 0.07974086 0.74475633 0.49549259 0.07967689 0.49451081 0.74610695 0.07959487 0.99451657 0.49577044 0.07941243 0.49460051 0.99578736 0.07994923 0.24474157 0.24599228 0.07977002 0.24454425 0.99628868 0.07961508 0.99493370 0.24565096 0.07992895 0.49456022 0.49577875 0.07950727 0.24437443 0.74581091 0.07960303 0.24449560 0.49568697 0.07934489 0.99460315 0.74561255 0.07972383 0.74485825 0.24541554 0.07989031 0.74447794 0.99572754 0.08005790 0.49461662 0.24571751 0.07985387 0.99490690 0.99517365 0.08032897 0.32838708 0.32829467 0.15729151 0.07780850 0.57837546 0.15673501 0.07790820 0.32834473 0.15740318 0.82794231 0.57814342 0.15718677 0.57813663 0.07877363 0.15782364 0.57800074 0.82875715 0.15759355 0.32786607 0.07898459 0.15765290 0.82773081 0.82921728 0.15751030 0.57866863 0.57835542 0.15700554 0.57895293 0.32822816 0.15723131 0.32808293 0.57854755 0.15672088 0.82876497 0.32774559 0.15751874 0.32722551 0.83036635 0.15687791 0.07793197 0.07862924 0.15779748 0.07837960 0.82806280 0.15794536 0.82832256 0.07839560 0.15795781 0.41229790 0.41004690 0.23516699 0.41173562 0.16079455 0.23690295 0.16053333 0.41017598 0.23535943 0.66179794 0.16123425 0.23701011 0.16124811 0.66129471 0.23562834 0.91094147 0.91173157 0.23716453 0.90934662 0.66228198 0.23547377 0.66103679 0.91192640 0.23695754 0.16127604 0.16092076 0.23688380 0.91082176 0.41138697 0.23663506 0.91138669 0.16130530 0.23711617 0.66277769 0.41102722 0.23611914 0.41131948 0.91202441 0.23671821 0.41162862 0.66431920 0.23431436 0.16152961 0.91195955 0.23688423 0.66133885 0.66172306 0.23660208 0.54135354 0.40883434 0.32656580 0.46035049 0.56680514 0.30072175 0.24596798 0.50861457 0.33007766 0.10181423 0.64406457 0.32964433 0.43409947 0.51715648 0.32328862 0.15147362 0.54949395 0.31773805 0.59813702 0.33602993 0.37820282 0.34799449 0.45885630 0.39740344 0.47462391 0.46626232 0.39525810 position of ions in cartesian coordinates (Angst): 11.00207415 6.36572326 0.01886780 9.61875514 8.76635699 0.01639718 8.23228446 6.36661361 0.01734690 6.84443817 8.76678637 0.02528867 12.38750782 3.96438488 0.01997470 11.00379839 1.56221893 0.03057592 9.61780566 3.96415655 0.02073645 2.68859218 1.56552541 0.02096161 15.16041082 8.76616602 0.03081415 13.77230610 6.36730108 0.01618713 12.38751364 8.76575507 0.02328464 5.45916283 6.36630973 0.01512265 8.23104174 1.56250976 0.02606147 6.84661675 3.96362520 0.01889482 5.46003764 1.56297697 0.02470617 4.07336207 3.96413188 0.01451371 12.38801222 7.16084876 2.31666432 11.00377616 4.75749012 2.31480584 9.61859732 7.16377301 2.31242296 13.77438295 4.76015791 2.30712264 11.00368247 9.56108854 2.32271797 4.07707075 2.36190382 2.31751149 8.23411302 9.56590199 2.31301011 12.39248302 2.35862662 2.32212879 8.23146348 4.76023769 2.30987797 6.84371946 7.16093057 2.31266003 5.45851352 4.75935647 2.30516044 15.16032989 7.15902601 2.31616956 9.61861673 2.35636623 2.32100621 13.77371668 9.56051418 2.32587510 6.84588701 2.35926561 2.31994754 16.54712680 9.55519598 2.33375034 5.46067919 3.15213321 4.56969776 4.06884992 5.55329301 4.55353009 2.68392265 3.15261386 4.57294204 12.38422139 5.55106507 4.56665481 6.84642002 0.75634787 4.58515742 11.00240892 7.95734191 4.57847275 4.07286505 0.75837341 4.58019701 13.77369168 7.96175986 4.57605414 9.62172449 5.55310059 4.56138964 8.23830875 3.15149461 4.56794881 6.84457122 5.55494534 4.55311958 11.00527450 3.14686120 4.57629934 8.23100980 7.97279270 4.55768168 1.29990107 0.75496151 4.58439741 5.45931072 7.95067508 4.58869368 9.61811056 0.75271820 4.58905538 6.84417930 3.93708022 6.83216830 5.45622763 1.54387472 6.88260212 4.05360649 3.93831959 6.83775914 8.23108076 1.54809651 6.88571538 5.45359510 6.34944520 6.84557163 15.15365363 8.75402382 6.89020165 13.75316058 6.35892451 6.84108100 12.38406572 8.75589449 6.88418809 2.68010721 1.54508653 6.88204577 12.37869158 3.94994695 6.87481927 10.99863988 1.54877870 6.88879668 9.62665778 3.94649280 6.85983055 9.61601845 8.75683553 6.87723498 8.24630462 6.37848495 6.80739734 6.84626385 8.75621278 6.88205826 11.00042514 6.35355802 6.87386112 8.26828438 3.92543778 9.48752419 8.24591484 5.44220016 8.73669220 5.54650114 4.88348129 9.58955219 4.69914327 6.18400939 9.57696291 7.67964761 4.96549675 9.39231420 4.72546449 5.27598614 9.23105676 8.49424954 3.22640359 10.98770417 6.40182631 4.40572545 11.54552849 7.84680880 4.47683462 11.48320119 -------------------------------------------------------------------------------------------------------- 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 4618 (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) : 0.4224893E+04 (-0.2538386E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14391.940389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005083 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739050 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403900.89602752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68585347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00513642 eigenvalues EBANDS = 2473.97213407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.89300405 eV energy without entropy = 4224.88786763 energy(sigma->0) = 4224.89129191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4328682E+04 (-0.3929631E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14391.940389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005083 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739050 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403900.89602752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68585347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00542299 eigenvalues EBANDS = -1854.71023610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.78907955 eV energy without entropy = -103.79450255 energy(sigma->0) = -103.79088722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3224771E+03 (-0.3017711E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14391.940389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005083 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739050 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403900.89602752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68585347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01030446 eigenvalues EBANDS = -2177.19226372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.26622570 eV energy without entropy = -426.27653017 energy(sigma->0) = -426.26966052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.8540446E+01 (-0.8432881E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14391.940389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005083 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739050 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403900.89602752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68585347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01063515 eigenvalues EBANDS = -2185.73304059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80667188 eV energy without entropy = -434.81730703 energy(sigma->0) = -434.81021693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11136 total energy-change (2. order) :-0.3002640E+00 (-0.2994167E+00) number of electron 674.0000009 magnetization 69.8690345 augmentation part 188.2778014 magnetization 53.6451581 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14391.940389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99276E+01 rms(broyden)= 0.99273E+01 rms(prec ) = 0.10004E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65739050 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403900.89602752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.68585347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01075817 eigenvalues EBANDS = -2186.03342764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10693591 eV energy without entropy = -435.11769408 energy(sigma->0) = -435.11052197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4669403E+02 (-0.1105933E+02) number of electron 674.0000009 magnetization 67.2467802 augmentation part 199.3916791 magnetization 50.5406039 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.878271 electrons x Angstroem Tr[quadrupol] -14378.619129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022566 eV added-field ion interaction 10.083482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73478E+01 rms(broyden)= 0.73472E+01 rms(prec ) = 0.79232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 0.8866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.71322260 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403055.27494561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23593231 PAW double counting = 52039.22623979 -50331.17614208 entropy T*S EENTRO = 0.01057660 eigenvalues EBANDS = -2909.76438675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.41290974 eV energy without entropy = -388.42348633 energy(sigma->0) = -388.41643527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.4331689E+03 (-0.4571872E+02) number of electron 674.0000008 magnetization 65.7647197 augmentation part 180.9751298 magnetization 46.4772844 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.562097 electrons x Angstroem Tr[quadrupol] -14383.400758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.259762 eV added-field ion interaction -349.443482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15644E+02 rms(broyden)= 0.15643E+02 rms(prec ) = 0.20962E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5819 1.0344 0.1293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1002.94906271 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403828.34416500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.77593127 PAW double counting = 55768.01698582 -54091.51128920 entropy T*S EENTRO = 0.01290879 eigenvalues EBANDS = -2170.09785371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -821.58182591 eV energy without entropy = -821.59473470 energy(sigma->0) = -821.58612884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9969 total energy-change (2. order) : 0.3265017E+03 (-0.1079004E+02) number of electron 674.0000009 magnetization 62.8447053 augmentation part 195.4733477 magnetization 51.0725804 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.881201 electrons x Angstroem Tr[quadrupol] -14392.504146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.103532 eV added-field ion interaction 83.338939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91405E+01 rms(broyden)= 0.91402E+01 rms(prec ) = 0.10209E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6142 1.3671 0.3170 0.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1436.88771411 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403605.56614391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.40123200 PAW double counting = 57718.88917680 -56066.47849034 entropy T*S EENTRO = -0.00844821 eigenvalues EBANDS = -2475.82171118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.08007732 eV energy without entropy = -495.07162912 energy(sigma->0) = -495.07726126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.5930568E+02 (-0.6590674E+01) number of electron 674.0000009 magnetization 60.2583371 augmentation part 199.0919722 magnetization 49.9003950 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.823041 electrons x Angstroem Tr[quadrupol] -14371.225571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019817 eV added-field ion interaction -26.638885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65279E+01 rms(broyden)= 0.65276E+01 rms(prec ) = 0.90305E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7037 1.6665 0.6738 0.3575 0.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.99360487 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -402985.15618645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.17698015 PAW double counting = 60536.14697682 -58914.31617698 entropy T*S EENTRO = -0.01484530 eigenvalues EBANDS = -2901.22134071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.77439419 eV energy without entropy = -435.75954889 energy(sigma->0) = -435.76944576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) : 0.6339740E+02 (-0.3705054E+01) number of electron 674.0000009 magnetization 57.8995166 augmentation part 199.6930612 magnetization 42.0241711 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.052282 electrons x Angstroem Tr[quadrupol] -14403.120203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.123219 eV added-field ion interaction -90.917996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26205E+01 rms(broyden)= 0.26203E+01 rms(prec ) = 0.36539E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7235 1.7478 0.7095 0.7095 0.3316 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1262.61109234 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403729.01193759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.12513829 PAW double counting = 60854.00358399 -59225.72593806 entropy T*S EENTRO = -0.00671001 eigenvalues EBANDS = -2039.98881654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.37699417 eV energy without entropy = -372.37028416 energy(sigma->0) = -372.37475750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10406 total energy-change (2. order) :-0.9048000E+01 (-0.1607398E+01) number of electron 674.0000009 magnetization 56.1198135 augmentation part 200.9641582 magnetization 40.6724079 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.396876 electrons x Angstroem Tr[quadrupol] -14406.901117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004608 eV added-field ion interaction -21.134336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40709E+01 rms(broyden)= 0.40704E+01 rms(prec ) = 0.53357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7359 2.1809 0.7742 0.5202 0.5202 0.3005 0.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.51336303 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403696.21415364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14559451 PAW double counting = 61436.19757278 -59811.74614730 entropy T*S EENTRO = -0.02056138 eigenvalues EBANDS = -2145.91725608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.42499467 eV energy without entropy = -381.40443329 energy(sigma->0) = -381.41814088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9943 total energy-change (2. order) : 0.1148101E+02 (-0.4298784E+00) number of electron 674.0000009 magnetization 55.0402420 augmentation part 200.9038906 magnetization 39.5163582 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.164686 electrons x Angstroem Tr[quadrupol] -14401.627688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000793 eV added-field ion interaction -6.804385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18671E+01 rms(broyden)= 0.18670E+01 rms(prec ) = 0.21779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 2.1266 0.5565 0.5565 0.1191 0.6006 0.5111 0.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.84712842 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403610.35234396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.41562058 PAW double counting = 62219.31226148 -60603.31501340 entropy T*S EENTRO = -0.01762583 eigenvalues EBANDS = -2225.45060636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.94398566 eV energy without entropy = -369.92635983 energy(sigma->0) = -369.93811038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10128 total energy-change (2. order) :-0.1372006E+01 (-0.1467816E+00) number of electron 674.0000009 magnetization 54.1657591 augmentation part 200.9749087 magnetization 39.0431559 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.079859 electrons x Angstroem Tr[quadrupol] -14396.766105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction 2.108210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14696E+01 rms(broyden)= 0.14695E+01 rms(prec ) = 0.15910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 2.1030 0.6238 0.6238 0.1192 0.4855 0.4855 0.3060 0.3983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.76033120 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403517.12898091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.06485006 PAW double counting = 62131.19936096 -60514.00010121 entropy T*S EENTRO = -0.01333008 eigenvalues EBANDS = -2328.81471519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.31599177 eV energy without entropy = -371.30266169 energy(sigma->0) = -371.31154841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) :-0.2207617E+01 (-0.7890909E-01) number of electron 674.0000009 magnetization 51.0980116 augmentation part 200.9466248 magnetization 35.0566877 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.179460 electrons x Angstroem Tr[quadrupol] -14394.484998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000942 eV added-field ion interaction 5.808465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10861E+01 rms(broyden)= 0.10861E+01 rms(prec ) = 0.11203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 2.1993 0.9611 0.9611 0.6903 0.4974 0.4974 0.2996 0.1192 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.45982969 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403469.83625316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.85366717 PAW double counting = 62059.99846233 -60441.55029956 entropy T*S EENTRO = -0.01058026 eigenvalues EBANDS = -2381.05502851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.52360889 eV energy without entropy = -373.51302863 energy(sigma->0) = -373.52008214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11500 total energy-change (2. order) :-0.9241544E+01 (-0.2070951E+00) number of electron 674.0000009 magnetization 48.5116980 augmentation part 200.8672332 magnetization 33.1099729 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.387251 electrons x Angstroem Tr[quadrupol] -14389.465308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004387 eV added-field ion interaction 10.223120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14027E+01 rms(broyden)= 0.14026E+01 rms(prec ) = 0.16739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7329 2.2422 1.1114 1.1114 0.7746 0.5402 0.5402 0.1192 0.4090 0.2907 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.87104048 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403390.62574224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.85410865 PAW double counting = 62242.16545843 -60624.09520377 entropy T*S EENTRO = -0.01096386 eigenvalues EBANDS = -2467.54044363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76515253 eV energy without entropy = -382.75418867 energy(sigma->0) = -382.76149791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) :-0.4495904E+01 (-0.1800721E+00) number of electron 674.0000009 magnetization 46.8196620 augmentation part 200.5450788 magnetization 31.4641160 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.461306 electrons x Angstroem Tr[quadrupol] -14388.774286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006226 eV added-field ion interaction 24.565400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12605E+01 rms(broyden)= 0.12605E+01 rms(prec ) = 0.15777E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 2.1553 1.1108 1.1108 0.9926 0.5700 0.5700 0.5385 0.1192 0.2877 0.2693 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.21148198 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403393.42755676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.26586679 PAW double counting = 62259.30228080 -60639.73747864 entropy T*S EENTRO = -0.00787697 eigenvalues EBANDS = -2482.48436675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.26105615 eV energy without entropy = -387.25317917 energy(sigma->0) = -387.25843049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10796 total energy-change (2. order) :-0.1914675E+01 (-0.1086308E+00) number of electron 674.0000009 magnetization 44.5805830 augmentation part 200.2814573 magnetization 29.8695015 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.462575 electrons x Angstroem Tr[quadrupol] -14390.068775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006260 eV added-field ion interaction 30.153576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76711E+00 rms(broyden)= 0.76708E+00 rms(prec ) = 0.88054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7269 2.2392 1.5194 0.9589 0.9589 0.6162 0.6162 0.4903 0.4903 0.1192 0.2978 0.2336 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.79962306 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403425.41616779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.80431460 PAW double counting = 62132.83710582 -60511.16625222 entropy T*S EENTRO = -0.00810009 eigenvalues EBANDS = -2458.64284836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.17573159 eV energy without entropy = -389.16763150 energy(sigma->0) = -389.17303156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10729 total energy-change (2. order) :-0.3729902E+01 (-0.6948504E-01) number of electron 674.0000009 magnetization 42.7509833 augmentation part 200.2982957 magnetization 28.8596362 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.592405 electrons x Angstroem Tr[quadrupol] -14389.037789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010267 eV added-field ion interaction 38.616671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72820E+00 rms(broyden)= 0.72818E+00 rms(prec ) = 0.80689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 2.1970 1.9559 0.8752 0.8752 0.7047 0.7047 0.5139 0.5139 0.1192 0.3279 0.2921 0.2295 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.25871095 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403400.94071416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.01062750 PAW double counting = 62087.78789222 -60465.97155284 entropy T*S EENTRO = -0.01270961 eigenvalues EBANDS = -2492.65448134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.90563387 eV energy without entropy = -392.89292426 energy(sigma->0) = -392.90139733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.2316204E+01 (-0.4654234E-01) number of electron 674.0000009 magnetization 40.5010015 augmentation part 200.3982296 magnetization 27.3902162 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.679793 electrons x Angstroem Tr[quadrupol] -14387.798064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013519 eV added-field ion interaction 46.341448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72596E+00 rms(broyden)= 0.72596E+00 rms(prec ) = 0.81578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7445 2.1951 2.1951 0.8629 0.8629 0.8457 0.8457 0.5373 0.5373 0.4582 0.1192 0.2940 0.2645 0.2221 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.98023576 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403367.03801078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.39195426 PAW double counting = 62030.02998466 -60408.12742841 entropy T*S EENTRO = -0.01425774 eigenvalues EBANDS = -2535.06090871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.22183756 eV energy without entropy = -395.20757982 energy(sigma->0) = -395.21708498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11271 total energy-change (2. order) :-0.2148725E+01 (-0.5246300E-01) number of electron 674.0000009 magnetization 36.6886466 augmentation part 200.4552572 magnetization 24.4551003 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.764498 electrons x Angstroem Tr[quadrupol] -14386.755457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017098 eV added-field ion interaction 47.553787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71889E+00 rms(broyden)= 0.71888E+00 rms(prec ) = 0.80832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7793 2.4088 2.4088 1.1593 1.1593 0.7060 0.7060 0.5580 0.5580 0.6045 0.1192 0.3554 0.2955 0.2560 0.1836 0.2113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.18899620 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403346.49498655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.94486936 PAW double counting = 61955.25560390 -60333.02290104 entropy T*S EENTRO = -0.01484382 eigenvalues EBANDS = -2557.84389369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.37056224 eV energy without entropy = -397.35571843 energy(sigma->0) = -397.36561430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12290 total energy-change (2. order) :-0.3244971E+01 (-0.1214511E+00) number of electron 674.0000009 magnetization 31.1655048 augmentation part 200.4024830 magnetization 20.3471824 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.803706 electrons x Angstroem Tr[quadrupol] -14386.538382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018897 eV added-field ion interaction 47.594713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62535E+00 rms(broyden)= 0.62535E+00 rms(prec ) = 0.67590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8709 3.5685 2.3578 1.4343 1.4343 0.6969 0.6969 0.5622 0.5622 0.6649 0.5924 0.1192 0.2959 0.3210 0.2373 0.1833 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.22812321 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403342.32970849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.79306715 PAW double counting = 61806.96269206 -60183.53315227 entropy T*S EENTRO = -0.01593574 eigenvalues EBANDS = -2564.33721260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.61553327 eV energy without entropy = -400.59959753 energy(sigma->0) = -400.61022136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12891 total energy-change (2. order) :-0.4548149E+01 (-0.1889029E+00) number of electron 674.0000009 magnetization 27.2022591 augmentation part 200.2013521 magnetization 18.2819880 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.716707 electrons x Angstroem Tr[quadrupol] -14386.902372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015027 eV added-field ion interaction 29.612396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55273E+00 rms(broyden)= 0.55272E+00 rms(prec ) = 0.58372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 4.6782 2.2775 1.5239 1.5239 0.7223 0.7223 0.6723 0.6723 0.5527 0.5527 0.1192 0.3767 0.2962 0.2962 0.2383 0.1834 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.24967618 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403364.51256603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.49367857 PAW double counting = 61688.57457909 -60064.08837744 entropy T*S EENTRO = -0.01351935 eigenvalues EBANDS = -2526.48374672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.16368230 eV energy without entropy = -405.15016295 energy(sigma->0) = -405.15917585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12133 total energy-change (2. order) :-0.3027037E+01 (-0.8645413E-01) number of electron 674.0000009 magnetization 24.0739105 augmentation part 200.0705346 magnetization 16.7932371 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.591624 electrons x Angstroem Tr[quadrupol] -14388.223205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010240 eV added-field ion interaction 26.209469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55324E+00 rms(broyden)= 0.55323E+00 rms(prec ) = 0.57681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 5.6041 2.3160 1.6023 1.6023 0.7520 0.7520 0.6906 0.6906 0.5528 0.5528 0.4342 0.1192 0.2969 0.3111 0.2403 0.2110 0.1833 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.85153657 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403385.02789574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.06254719 PAW double counting = 61629.24945170 -60004.50619875 entropy T*S EENTRO = -0.02373831 eigenvalues EBANDS = -2503.41301543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.19071937 eV energy without entropy = -408.16698106 energy(sigma->0) = -408.18280660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.1921880E+01 (-0.4768660E-01) number of electron 674.0000009 magnetization 22.3034989 augmentation part 200.0190558 magnetization 16.4110358 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.434430 electrons x Angstroem Tr[quadrupol] -14389.458915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005521 eV added-field ion interaction 16.653301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50555E+00 rms(broyden)= 0.50554E+00 rms(prec ) = 0.51483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 5.8118 2.3412 1.6229 1.6229 0.7587 0.7587 0.6833 0.6833 0.5530 0.5530 0.4145 0.2974 0.3083 0.1192 0.2415 0.2157 0.1830 0.1907 0.1353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.30008710 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403404.83775558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43005434 PAW double counting = 61575.01393203 -59950.15483094 entropy T*S EENTRO = -0.02944948 eigenvalues EBANDS = -2474.45123029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11259941 eV energy without entropy = -410.08314993 energy(sigma->0) = -410.10278292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8523343E+00 (-0.1359582E-01) number of electron 674.0000009 magnetization 21.4668061 augmentation part 199.9907253 magnetization 16.4146334 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.330878 electrons x Angstroem Tr[quadrupol] -14390.381654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003203 eV added-field ion interaction 11.696548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50461E+00 rms(broyden)= 0.50460E+00 rms(prec ) = 0.51122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 5.5945 2.3122 1.5988 1.5988 0.5125 0.7572 0.7572 0.7050 0.7050 0.5540 0.5540 0.4545 0.1192 0.3231 0.2998 0.2885 0.2380 0.2063 0.1834 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.34565247 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403418.60869846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.70779984 PAW double counting = 61538.57992611 -59913.59223291 entropy T*S EENTRO = -0.02936747 eigenvalues EBANDS = -2455.98460667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.96493368 eV energy without entropy = -410.93556621 energy(sigma->0) = -410.95514452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) :-0.2736316E+00 (-0.3121394E-02) number of electron 674.0000009 magnetization 22.2688175 augmentation part 199.9825767 magnetization 17.6397071 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.351466 electrons x Angstroem Tr[quadrupol] -14391.396773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003614 eV added-field ion interaction 26.056699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50878E+00 rms(broyden)= 0.50878E+00 rms(prec ) = 0.51338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 5.5375 2.3111 1.2762 1.5821 1.5821 0.7677 0.7677 0.7038 0.7038 0.5543 0.5543 0.4110 0.4110 0.1192 0.3261 0.2892 0.2892 0.2376 0.2070 0.1834 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.70539278 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403423.67958482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47789578 PAW double counting = 61522.72108842 -59897.66927607 entropy T*S EENTRO = -0.02866302 eigenvalues EBANDS = -2465.38201174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23856526 eV energy without entropy = -411.20990224 energy(sigma->0) = -411.22901092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) :-0.4591109E-01 (-0.1254013E-02) number of electron 674.0000009 magnetization 24.3888524 augmentation part 199.9914262 magnetization 19.3244797 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.361547 electrons x Angstroem Tr[quadrupol] -14390.865021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003824 eV added-field ion interaction 19.253014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50351E+00 rms(broyden)= 0.50351E+00 rms(prec ) = 0.51136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9663 5.5915 2.8309 2.3195 1.5601 1.5601 0.8013 0.8013 0.5586 0.5586 0.6807 0.6807 0.5968 0.5968 0.1192 0.3416 0.3147 0.2924 0.2538 0.2371 0.2065 0.1834 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.90149725 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403421.39644419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43117636 PAW double counting = 61530.45062476 -59905.38239033 entropy T*S EENTRO = -0.02984457 eigenvalues EBANDS = -2460.87568903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.28447635 eV energy without entropy = -411.25463178 energy(sigma->0) = -411.27452816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12567 total energy-change (2. order) :-0.9912013E-01 (-0.7521928E-02) number of electron 674.0000009 magnetization 26.7919479 augmentation part 200.0210213 magnetization 20.5519550 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.476231 electrons x Angstroem Tr[quadrupol] -14390.374182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006635 eV added-field ion interaction 21.097472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59531E+00 rms(broyden)= 0.59530E+00 rms(prec ) = 0.68800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 5.5367 3.7726 2.3459 1.5834 1.5834 0.8009 0.8009 0.5569 0.5569 0.6851 0.6851 0.6594 0.6594 0.1192 0.3406 0.3203 0.2851 0.2670 0.2370 0.1834 0.2085 0.2085 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.74314479 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403416.70272852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.50470382 PAW double counting = 61541.00451795 -59915.92266136 entropy T*S EENTRO = -0.02514568 eigenvalues EBANDS = -2467.60202089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38359648 eV energy without entropy = -411.35845080 energy(sigma->0) = -411.37521459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12447 total energy-change (2. order) :-0.4128279E+00 (-0.6558315E-02) number of electron 674.0000009 magnetization 29.3741855 augmentation part 200.0524285 magnetization 21.7948005 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.603099 electrons x Angstroem Tr[quadrupol] -14391.066347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010641 eV added-field ion interaction 48.310933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68499E+00 rms(broyden)= 0.68498E+00 rms(prec ) = 0.86390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 5.5400 4.5411 2.4054 1.6376 1.6376 0.8063 0.8063 0.7069 0.7069 0.6501 0.6501 0.5530 0.5530 0.3672 0.3672 0.1192 0.3180 0.3026 0.2801 0.2377 0.2071 0.1727 0.1834 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.95259896 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403410.95068472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37403813 PAW double counting = 61556.07149259 -59931.05348581 entropy T*S EENTRO = -0.02256180 eigenvalues EBANDS = -2500.78441511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79642435 eV energy without entropy = -411.77386255 energy(sigma->0) = -411.78890375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) : 0.2381061E+00 (-0.4737900E-02) number of electron 674.0000009 magnetization 35.9381547 augmentation part 200.0634672 magnetization 27.1462748 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.630533 electrons x Angstroem Tr[quadrupol] -14391.048703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011631 eV added-field ion interaction 61.796112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64354E+00 rms(broyden)= 0.64354E+00 rms(prec ) = 0.79976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 7.6039 5.7813 2.4612 1.6182 1.6182 0.9480 0.9480 0.7578 0.7578 0.5549 0.5549 0.6211 0.6211 0.5031 0.5031 0.1192 0.3347 0.3179 0.2953 0.2551 0.2376 0.2067 0.1834 0.1737 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.43678796 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403402.25660629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72777823 PAW double counting = 61571.49968910 -59946.50747705 entropy T*S EENTRO = -0.01478274 eigenvalues EBANDS = -2523.06030084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55831822 eV energy without entropy = -411.54353548 energy(sigma->0) = -411.55339064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14390 total energy-change (2. order) : 0.6419582E+00 (-0.2288515E-01) number of electron 674.0000009 magnetization 27.2520140 augmentation part 200.0940785 magnetization 16.9052384 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.782728 electrons x Angstroem Tr[quadrupol] -14389.109368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017924 eV added-field ion interaction 83.718236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76818E+00 rms(broyden)= 0.76817E+00 rms(prec ) = 0.84654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 6.9856 3.7004 2.3885 1.6604 1.6604 0.6345 0.9018 0.9018 0.7510 0.7510 0.5550 0.5550 0.6323 0.6323 0.5230 0.5230 0.1192 0.3306 0.3199 0.2959 0.2553 0.2376 0.2068 0.1834 0.1737 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1437.35261958 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403361.28329571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86166012 PAW double counting = 61615.53974977 -59990.73372034 entropy T*S EENTRO = 0.00071212 eigenvalues EBANDS = -2586.27067902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91636007 eV energy without entropy = -410.91707219 energy(sigma->0) = -410.91659744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14813 total energy-change (2. order) :-0.9832553E+00 (-0.3374443E-01) number of electron 674.0000009 magnetization 19.1477875 augmentation part 200.0703656 magnetization 10.9322566 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.494220 electrons x Angstroem Tr[quadrupol] -14391.695321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007146 eV added-field ion interaction 54.334845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57416E+00 rms(broyden)= 0.57415E+00 rms(prec ) = 0.65828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0704 9.7124 2.2552 1.8828 1.8828 1.7496 1.7496 0.9949 0.9949 0.7539 0.7539 0.5564 0.5564 0.6180 0.6180 0.6233 0.5756 0.1192 0.3515 0.3279 0.3000 0.3000 0.2536 0.2376 0.2068 0.1834 0.1737 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.98000686 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403411.54281483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35758479 PAW double counting = 61545.81730436 -59920.92770770 entropy T*S EENTRO = -0.00949440 eigenvalues EBANDS = -2506.19108788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89961539 eV energy without entropy = -411.89012100 energy(sigma->0) = -411.89645059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16059 total energy-change (2. order) :-0.5532808E+00 (-0.6552793E-01) number of electron 674.0000009 magnetization 14.3152708 augmentation part 200.0114001 magnetization 9.5155362 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.002108 electrons x Angstroem Tr[quadrupol] -14393.964159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.118551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55992E+00 rms(broyden)= 0.55989E+00 rms(prec ) = 0.57568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 12.7362 2.0385 2.0385 2.0465 1.9781 1.9781 1.0618 1.0618 0.7483 0.7483 0.6609 0.6609 0.5572 0.5572 0.6369 0.6369 0.3990 0.1192 0.3184 0.3184 0.2985 0.2564 0.2375 0.2354 0.2068 0.1834 0.1737 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.53375618 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403463.28897036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58312474 PAW double counting = 61503.60388890 -59879.15773374 entropy T*S EENTRO = -0.03018580 eigenvalues EBANDS = -2399.31336952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.45289618 eV energy without entropy = -412.42271039 energy(sigma->0) = -412.44283425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14489 total energy-change (2. order) :-0.1037433E+01 (-0.2110635E-01) number of electron 674.0000009 magnetization 9.4669593 augmentation part 199.9435052 magnetization 6.7407036 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.150040 electrons x Angstroem Tr[quadrupol] -14396.970856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000659 eV added-field ion interaction -11.571241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65014E+00 rms(broyden)= 0.65013E+00 rms(prec ) = 0.71256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2496 15.4204 1.9654 1.9654 2.1350 2.1350 1.9815 1.1059 1.1059 0.7538 0.7538 0.6809 0.6809 0.5569 0.5569 0.6361 0.6361 0.4099 0.1192 0.3161 0.3161 0.3048 0.2882 0.2540 0.2375 0.2067 0.1834 0.1736 0.1690 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.08040787 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403509.19884980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53412250 PAW double counting = 61513.00813722 -59889.12651999 entropy T*S EENTRO = -0.01540517 eigenvalues EBANDS = -2341.38881486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.49032883 eV energy without entropy = -413.47492366 energy(sigma->0) = -413.48519377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13284 total energy-change (2. order) :-0.3917925E+00 (-0.1038174E-01) number of electron 674.0000009 magnetization 5.5896474 augmentation part 199.9223879 magnetization 4.2485130 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.315188 electrons x Angstroem Tr[quadrupol] -14399.237335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002906 eV added-field ion interaction -26.188346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56893E+00 rms(broyden)= 0.56892E+00 rms(prec ) = 0.65685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 16.8849 2.1994 2.1994 1.8704 1.8704 1.9866 1.1277 1.1277 0.7615 0.7615 0.6868 0.6868 0.5564 0.5564 0.6336 0.6336 0.4084 0.1192 0.3185 0.3185 0.3108 0.2883 0.2478 0.2355 0.2311 0.2070 0.1834 0.1735 0.1690 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.46105470 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403542.36402481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05903150 PAW double counting = 61498.92813798 -59875.46680795 entropy T*S EENTRO = 0.00810243 eigenvalues EBANDS = -2293.12420861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88212135 eV energy without entropy = -413.89022379 energy(sigma->0) = -413.88482217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.1965948E+00 (-0.4660287E-02) number of electron 674.0000009 magnetization 5.2940010 augmentation part 199.9491797 magnetization 4.3885285 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.442169 electrons x Angstroem Tr[quadrupol] -14400.474205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005720 eV added-field ion interaction -36.738915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39509E+00 rms(broyden)= 0.39508E+00 rms(prec ) = 0.46999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2361 16.9991 2.2062 2.2062 1.9811 1.8723 1.8723 1.1189 1.1189 0.7641 0.7641 0.6794 0.6794 0.7022 0.5567 0.5567 0.5926 0.4107 0.1192 0.2627 0.2627 0.3178 0.3178 0.2994 0.2713 0.2488 0.2374 0.2068 0.1834 0.1738 0.1692 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.90767266 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403556.42276183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71208181 PAW double counting = 61475.43949134 -59852.26304002 entropy T*S EENTRO = 0.01313956 eigenvalues EBANDS = -2268.08189304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.07871612 eV energy without entropy = -414.09185568 energy(sigma->0) = -414.08309597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3657728E+00 (-0.5260855E-03) number of electron 674.0000009 magnetization 5.3627005 augmentation part 199.9626203 magnetization 4.5068814 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.443229 electrons x Angstroem Tr[quadrupol] -14400.396815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005747 eV added-field ion interaction -36.827037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37229E+00 rms(broyden)= 0.37229E+00 rms(prec ) = 0.44335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 17.4265 2.2482 2.2482 1.9608 1.9608 1.8723 0.9855 0.9855 1.0421 1.0421 0.7012 0.7012 0.7410 0.6669 0.6669 0.5573 0.5573 0.5785 0.4696 0.1192 0.3551 0.3270 0.3146 0.2965 0.2586 0.2374 0.2440 0.2068 0.1834 0.1737 0.1686 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.81952290 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403552.49729124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31985302 PAW double counting = 61476.84773697 -59853.73957314 entropy T*S EENTRO = 0.01147808 eigenvalues EBANDS = -2271.82280888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44448889 eV energy without entropy = -414.45596697 energy(sigma->0) = -414.44831491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12291 total energy-change (2. order) :-0.4026473E+00 (-0.2407660E-02) number of electron 674.0000009 magnetization 4.4347576 augmentation part 200.0013929 magnetization 3.6138945 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.436438 electrons x Angstroem Tr[quadrupol] -14400.015122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005572 eV added-field ion interaction -36.262818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33611E+00 rms(broyden)= 0.33610E+00 rms(prec ) = 0.39687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 18.6301 2.2832 2.2832 1.8079 1.8079 1.7226 1.5523 1.5523 0.9628 0.9628 0.7086 0.7086 0.6679 0.6679 0.5568 0.5568 0.6436 0.5449 0.5449 0.3797 0.1192 0.3208 0.3208 0.2913 0.2776 0.2610 0.2370 0.2414 0.2068 0.1834 0.1737 0.1686 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.38391712 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403535.92852624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82757124 PAW double counting = 61507.31042757 -59884.61924451 entropy T*S EENTRO = 0.01091485 eigenvalues EBANDS = -2288.44878961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.84713619 eV energy without entropy = -414.85805103 energy(sigma->0) = -414.85077447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12401 total energy-change (2. order) :-0.2450831E+00 (-0.2428166E-02) number of electron 674.0000009 magnetization 3.2354558 augmentation part 200.0553057 magnetization 2.5626862 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.467625 electrons x Angstroem Tr[quadrupol] -14400.005846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006397 eV added-field ion interaction -37.458829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26288E+00 rms(broyden)= 0.26287E+00 rms(prec ) = 0.30711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 19.8983 2.4177 2.4177 1.7141 1.7141 1.6919 1.6919 1.6137 0.9859 0.9859 0.7162 0.7162 0.6633 0.6633 0.5565 0.5565 0.6117 0.5076 0.5076 0.4764 0.1192 0.3695 0.3256 0.3132 0.2995 0.2622 0.2459 0.2373 0.1834 0.2068 0.2038 0.1737 0.1686 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.18708115 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403521.23050012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42353027 PAW double counting = 61522.01734679 -59899.79642603 entropy T*S EENTRO = 0.00644827 eigenvalues EBANDS = -2301.31629304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09221930 eV energy without entropy = -415.09866757 energy(sigma->0) = -415.09436872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.1188565E+00 (-0.8838340E-03) number of electron 674.0000009 magnetization 1.5719966 augmentation part 200.0746997 magnetization 1.1125062 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.500826 electrons x Angstroem Tr[quadrupol] -14400.310618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007338 eV added-field ion interaction -38.624078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21447E+00 rms(broyden)= 0.21447E+00 rms(prec ) = 0.25574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 21.6236 2.7041 2.7041 1.6697 1.6697 1.6776 1.6776 1.5323 1.0135 1.0135 0.7563 0.7563 0.6710 0.6710 0.5542 0.5542 0.5755 0.5755 0.5899 0.5899 0.3960 0.1192 0.3223 0.3223 0.2979 0.2870 0.2579 0.2373 0.2420 0.2068 0.1834 0.1686 0.1636 0.1737 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.02089142 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403518.33679697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21763478 PAW double counting = 61522.02168805 -59900.00380161 entropy T*S EENTRO = 0.00285832 eigenvalues EBANDS = -2302.75014318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21107578 eV energy without entropy = -415.21393410 energy(sigma->0) = -415.21202855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) :-0.4542590E-01 (-0.1154194E-02) number of electron 674.0000009 magnetization 1.0986124 augmentation part 200.0899160 magnetization 0.9748718 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.554374 electrons x Angstroem Tr[quadrupol] -14401.212132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008991 eV added-field ion interaction -27.867363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18541E+00 rms(broyden)= 0.18541E+00 rms(prec ) = 0.22471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 21.9729 2.8231 2.8231 1.6665 1.6665 1.6710 1.6710 1.5526 1.0317 1.0317 0.7892 0.7892 0.6406 0.6406 0.6103 0.6103 0.5541 0.5541 0.6149 0.5704 0.4550 0.1192 0.3385 0.3178 0.3085 0.2926 0.2729 0.2373 0.2466 0.2466 0.2068 0.1834 0.1737 0.1634 0.1685 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.77595295 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403513.55612747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07506708 PAW double counting = 61527.09648561 -59905.28688792 entropy T*S EENTRO = -0.00019861 eigenvalues EBANDS = -2317.97738671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25650168 eV energy without entropy = -415.25630306 energy(sigma->0) = -415.25643547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10482 total energy-change (2. order) :-0.1681255E+00 (-0.4774025E-03) number of electron 674.0000009 magnetization 1.2499629 augmentation part 200.0963395 magnetization 1.2345509 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.514956 electrons x Angstroem Tr[quadrupol] -14400.689205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007758 eV added-field ion interaction -30.495203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18455E+00 rms(broyden)= 0.18455E+00 rms(prec ) = 0.23260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 22.0782 2.9328 2.9328 1.6651 1.6651 1.6794 1.6794 1.5823 1.0734 1.0734 0.8156 0.8156 0.6272 0.6272 0.6694 0.6694 0.5574 0.5574 0.6356 0.5411 0.5411 0.1192 0.3511 0.3511 0.3269 0.3269 0.2987 0.2716 0.2512 0.2374 0.2413 0.2068 0.1834 0.1737 0.1634 0.1687 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.14934673 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403501.44447105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85058408 PAW double counting = 61539.76530167 -59918.05246938 entropy T*S EENTRO = -0.00068067 eigenvalues EBANDS = -2327.30883195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42462716 eV energy without entropy = -415.42394648 energy(sigma->0) = -415.42440026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.1381491E+00 (-0.7279528E-03) number of electron 674.0000009 magnetization 1.1753878 augmentation part 200.1138782 magnetization 1.1279781 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.451317 electrons x Angstroem Tr[quadrupol] -14399.987801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005959 eV added-field ion interaction -18.647203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12351E+00 rms(broyden)= 0.12351E+00 rms(prec ) = 0.15107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 22.6386 2.9581 2.9581 1.6679 1.6679 1.7285 1.7285 1.5842 1.1642 1.1642 0.8565 0.8565 0.7478 0.7478 0.6687 0.6687 0.5562 0.5562 0.5894 0.5894 0.5644 0.5014 0.1192 0.3629 0.3142 0.3142 0.3050 0.2881 0.2591 0.2371 0.2445 0.2445 0.2068 0.1834 0.1737 0.1634 0.1688 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.99914539 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403475.77584648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61157490 PAW double counting = 61556.07319153 -59934.45377445 entropy T*S EENTRO = -0.00105035 eigenvalues EBANDS = -2364.63261022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56277627 eV energy without entropy = -415.56172592 energy(sigma->0) = -415.56242615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11584 total energy-change (2. order) :-0.2116040E+00 (-0.7666054E-03) number of electron 674.0000009 magnetization 1.1992419 augmentation part 200.1361823 magnetization 1.1531495 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.380349 electrons x Angstroem Tr[quadrupol] -14398.793719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004232 eV added-field ion interaction -17.984624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86707E-01 rms(broyden)= 0.86705E-01 rms(prec ) = 0.10222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 22.7315 2.9256 2.9256 1.6688 1.6688 1.7251 1.6858 1.6858 1.2647 1.2647 0.9341 0.9341 0.7267 0.7267 0.6574 0.6574 0.5557 0.5557 0.5821 0.5821 0.5261 0.5049 0.5049 0.1192 0.3663 0.3188 0.3188 0.3001 0.3001 0.2602 0.2373 0.2435 0.2435 0.2068 0.1834 0.1737 0.1634 0.1689 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.66345077 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403448.00268035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28555134 PAW double counting = 61567.36044986 -59945.83808172 entropy T*S EENTRO = -0.00132536 eigenvalues EBANDS = -2392.85833823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77438029 eV energy without entropy = -415.77305493 energy(sigma->0) = -415.77393850 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10566 total energy-change (2. order) :-0.8558287E-01 (-0.1889755E-03) number of electron 674.0000009 magnetization 1.1931178 augmentation part 200.1443960 magnetization 1.1263450 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.341245 electrons x Angstroem Tr[quadrupol] -14398.203771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003407 eV added-field ion interaction -17.153747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80010E-01 rms(broyden)= 0.80010E-01 rms(prec ) = 0.96096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 22.8311 3.0945 3.0945 1.6757 1.6757 1.9772 1.6685 1.6685 1.3834 1.3834 1.0003 1.0003 0.7644 0.7644 0.6451 0.6451 0.5559 0.5559 0.6027 0.6027 0.6149 0.6149 0.5320 0.1192 0.3715 0.3328 0.3233 0.3136 0.2998 0.2862 0.2568 0.2372 0.2429 0.2429 0.2068 0.1834 0.1737 0.1634 0.1689 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.49515337 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403435.26944031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16056058 PAW double counting = 61567.90591676 -59946.37575187 entropy T*S EENTRO = -0.00134467 eigenvalues EBANDS = -2406.39165043 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85996316 eV energy without entropy = -415.85861849 energy(sigma->0) = -415.85951493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12677 total energy-change (2. order) :-0.8258650E-01 (-0.7652030E-03) number of electron 674.0000009 magnetization 0.8648921 augmentation part 200.1627623 magnetization 0.7585283 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.237457 electrons x Angstroem Tr[quadrupol] -14396.782862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001650 eV added-field ion interaction -11.228031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62917E-01 rms(broyden)= 0.62914E-01 rms(prec ) = 0.77819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 22.9391 3.4340 3.4340 2.1089 1.6809 1.6809 1.8404 1.8404 1.4148 1.4148 0.9896 0.9896 0.7763 0.7763 0.6502 0.6502 0.7051 0.7051 0.5561 0.5561 0.6120 0.6120 0.5116 0.5116 0.1192 0.3652 0.3151 0.3120 0.3120 0.2961 0.2718 0.2542 0.2372 0.2426 0.2426 0.2068 0.1834 0.1737 0.1634 0.1689 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.42262649 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403402.47379304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98863893 PAW double counting = 61574.27890852 -59952.75287902 entropy T*S EENTRO = -0.00162277 eigenvalues EBANDS = -2445.02102218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94254965 eV energy without entropy = -415.94092688 energy(sigma->0) = -415.94200873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13157 total energy-change (2. order) :-0.8499697E-01 (-0.1040992E-02) number of electron 674.0000009 magnetization 0.3156103 augmentation part 200.1790456 magnetization 0.2251008 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.113431 electrons x Angstroem Tr[quadrupol] -14395.042955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction -3.332915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53053E-01 rms(broyden)= 0.53049E-01 rms(prec ) = 0.69057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 23.2669 5.6156 2.7660 2.7660 1.6811 1.6811 1.8398 1.8398 1.4822 1.4822 1.1034 0.9271 0.9271 0.7752 0.7752 0.6486 0.6486 0.7410 0.5561 0.5561 0.6071 0.6071 0.5813 0.5813 0.3905 0.1192 0.3544 0.3156 0.3156 0.3031 0.2968 0.2649 0.2518 0.2373 0.2427 0.2427 0.2068 0.1834 0.1737 0.1634 0.1689 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31901632 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403361.51983299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80773305 PAW double counting = 61582.02014978 -59960.48875334 entropy T*S EENTRO = -0.00185245 eigenvalues EBANDS = -2493.78060040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02754662 eV energy without entropy = -416.02569417 energy(sigma->0) = -416.02692914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13225 total energy-change (2. order) :-0.1153557E+00 (-0.1308142E-02) number of electron 674.0000009 magnetization 0.0104118 augmentation part 200.1965011 magnetization -0.0043945 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.010490 electrons x Angstroem Tr[quadrupol] -14393.035891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.276920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40842E-01 rms(broyden)= 0.40838E-01 rms(prec ) = 0.46376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 23.6755 7.2638 2.6888 2.6888 1.6805 1.6805 1.7778 1.7778 1.6312 1.3428 1.3428 0.9722 0.9722 0.7750 0.7750 0.6505 0.6505 0.5560 0.5560 0.6989 0.5994 0.5994 0.6261 0.6261 0.4622 0.1192 0.3661 0.3417 0.3212 0.3212 0.2985 0.2985 0.2651 0.2479 0.2372 0.2441 0.2428 0.2068 0.1834 0.1737 0.1634 0.1689 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37538379 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.64958158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60045986 PAW double counting = 61589.32354116 -59967.79766356 entropy T*S EENTRO = -0.00175610 eigenvalues EBANDS = -2539.60987933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14290235 eV energy without entropy = -416.14114625 energy(sigma->0) = -416.14231698 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.5032401E-01 (-0.3313525E-03) number of electron 674.0000009 magnetization -0.0889569 augmentation part 200.1999806 magnetization -0.0460911 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.007610 electrons x Angstroem Tr[quadrupol] -14392.323074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.496094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38468E-01 rms(broyden)= 0.38467E-01 rms(prec ) = 0.40917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 23.8472 7.8866 2.7340 2.7340 1.6804 1.6804 1.9439 1.7601 1.7601 1.2393 1.2393 1.0489 1.0489 0.7764 0.7764 0.6523 0.6523 0.5561 0.5561 0.6776 0.6776 0.6166 0.6166 0.6150 0.5073 0.4107 0.1192 0.3595 0.3186 0.3110 0.3110 0.2975 0.2836 0.2068 0.2636 0.2494 0.2373 0.2427 0.2427 0.1834 0.1737 0.1634 0.1689 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14839961 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403305.23457153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52324279 PAW double counting = 61594.79107534 -59973.29282084 entropy T*S EENTRO = -0.00160857 eigenvalues EBANDS = -2553.74353658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19322636 eV energy without entropy = -416.19161780 energy(sigma->0) = -416.19269017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11036 total energy-change (2. order) :-0.3042057E-01 (-0.1931116E-03) number of electron 674.0000009 magnetization -0.1537057 augmentation part 200.2009183 magnetization -0.0870099 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.005403 electrons x Angstroem Tr[quadrupol] -14391.989237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.448966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37299E-01 rms(broyden)= 0.37299E-01 rms(prec ) = 0.41433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 23.7693 5.2124 2.9385 1.5804 1.5804 2.1383 1.6614 1.6614 1.2825 1.2825 1.2165 0.9610 0.9610 0.7358 0.7358 0.6235 0.6235 0.6089 0.6089 0.5311 0.5311 0.4693 0.0980 0.3740 0.3566 0.3257 0.3105 0.3046 0.1633 0.1682 0.1695 0.1735 0.1833 0.2067 0.2693 0.2582 0.2368 0.2458 0.2458 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10127225 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403298.94185238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48613406 PAW double counting = 61598.20924368 -59976.72414762 entropy T*S EENTRO = -0.00145746 eigenvalues EBANDS = -2559.96943287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22364693 eV energy without entropy = -416.22218947 energy(sigma->0) = -416.22316111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12844 total energy-change (2. order) : 0.3074411E-01 (-0.6039830E-03) number of electron 674.0000009 magnetization 0.0556473 augmentation part 200.1879393 magnetization 0.1427158 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.043474 electrons x Angstroem Tr[quadrupol] -14392.698550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -2.444754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30004E-01 rms(broyden)= 0.30002E-01 rms(prec ) = 0.35605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 23.5559 6.0928 2.8174 2.1452 2.1452 1.5781 1.5781 1.6820 1.6820 1.1144 1.1144 0.9268 0.9268 0.9394 0.7321 0.7321 0.6041 0.6041 0.5592 0.5592 0.5352 0.5352 0.0911 0.3924 0.3639 0.3229 0.3229 0.1633 0.1681 0.1696 0.1735 0.1834 0.3058 0.3003 0.2065 0.2681 0.2571 0.2451 0.2451 0.2371 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20749805 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.55984960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57418892 PAW double counting = 61583.75098027 -59962.17151336 entropy T*S EENTRO = -0.00102032 eigenvalues EBANDS = -2537.60978019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19290282 eV energy without entropy = -416.19188250 energy(sigma->0) = -416.19256272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11890 total energy-change (2. order) :-0.5231193E-01 (-0.3228291E-03) number of electron 674.0000009 magnetization 0.0085300 augmentation part 200.1777238 magnetization 0.0427551 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.031592 electrons x Angstroem Tr[quadrupol] -14392.122925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -2.624909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15929E-01 rms(broyden)= 0.15929E-01 rms(prec ) = 0.17895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 23.5807 7.7462 2.8056 2.2531 2.2531 1.5722 1.5722 1.6352 1.6352 1.1733 1.1733 1.0734 0.9344 0.9344 0.7359 0.7359 0.6561 0.6561 0.5716 0.5716 0.5650 0.5650 0.4773 0.0941 0.3876 0.3541 0.3193 0.3193 0.1634 0.1682 0.1697 0.1734 0.1834 0.3107 0.3004 0.2066 0.2670 0.2523 0.2452 0.2452 0.2371 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02736868 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403312.43960308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53822772 PAW double counting = 61590.94942723 -59969.37474532 entropy T*S EENTRO = -0.00133370 eigenvalues EBANDS = -2543.56114969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24521475 eV energy without entropy = -416.24388105 energy(sigma->0) = -416.24477018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.3588999E-01 (-0.1087100E-03) number of electron 674.0000009 magnetization -0.0231436 augmentation part 200.1740763 magnetization 0.0049955 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.039211 electrons x Angstroem Tr[quadrupol] -14391.959642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -3.725901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12089E-01 rms(broyden)= 0.12089E-01 rms(prec ) = 0.13584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 23.6409 9.1823 2.8233 1.5656 1.5656 2.0356 2.0356 1.7946 1.6235 1.6235 1.0890 1.0890 0.9397 0.9397 0.7378 0.7378 0.6599 0.6599 0.5915 0.5915 0.5486 0.5486 0.5277 0.4585 0.0946 0.3858 0.3630 0.3203 0.3203 0.1634 0.1682 0.1697 0.1735 0.1834 0.3083 0.2996 0.2065 0.2668 0.2536 0.2452 0.2452 0.2370 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.92636147 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403311.18757354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50232355 PAW double counting = 61590.32137998 -59968.75851515 entropy T*S EENTRO = -0.00145987 eigenvalues EBANDS = -2543.70021459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28110474 eV energy without entropy = -416.27964487 energy(sigma->0) = -416.28061812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11015 total energy-change (2. order) :-0.3782509E-01 (-0.7223516E-04) number of electron 674.0000009 magnetization -0.0194621 augmentation part 200.1730474 magnetization 0.0068547 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.041286 electrons x Angstroem Tr[quadrupol] -14391.822966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -3.923135 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13066E-01 rms(broyden)= 0.13065E-01 rms(prec ) = 0.17436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 23.5997 10.3680 2.8068 2.2039 2.1438 2.1438 1.5613 1.5613 1.6718 1.6718 1.1232 1.1232 0.8759 0.8759 0.7196 0.7196 0.7040 0.7040 0.6321 0.6321 0.6007 0.5550 0.5550 0.4963 0.0999 0.3892 0.3788 0.3338 0.3338 0.1633 0.1682 0.1698 0.1734 0.1835 0.3063 0.3063 0.3010 0.2065 0.2674 0.2517 0.2454 0.2454 0.2369 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72912250 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403309.23582310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46202720 PAW double counting = 61588.42549594 -59966.85442902 entropy T*S EENTRO = -0.00153108 eigenvalues EBANDS = -2545.46038568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31892984 eV energy without entropy = -416.31739875 energy(sigma->0) = -416.31841948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11578 total energy-change (2. order) :-0.4747928E-01 (-0.8481494E-04) number of electron 674.0000009 magnetization 0.0792808 augmentation part 200.1715590 magnetization 0.0980524 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.045982 electrons x Angstroem Tr[quadrupol] -14391.755161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -3.957767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12266E-01 rms(broyden)= 0.12266E-01 rms(prec ) = 0.17282E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 16.4907 11.0755 2.4314 2.2829 1.3636 1.3636 1.7214 1.7214 1.3919 1.3919 1.1569 0.6855 0.6855 0.8199 0.7121 0.6535 0.6535 0.5874 0.5874 0.0852 0.5048 0.5048 0.4263 0.3563 0.1634 0.1729 0.1703 0.1686 0.3431 0.2071 0.3203 0.3073 0.3073 0.2958 0.2766 0.2267 0.2469 0.2469 0.2393 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.69447814 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403308.73573820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41602630 PAW double counting = 61586.46632730 -59964.88519379 entropy T*S EENTRO = -0.00155016 eigenvalues EBANDS = -2545.93735213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36640912 eV energy without entropy = -416.36485896 energy(sigma->0) = -416.36589240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.3316728E-01 (-0.5372135E-04) number of electron 674.0000009 magnetization 0.0318147 augmentation part 200.1710464 magnetization 0.0239583 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.050737 electrons x Angstroem Tr[quadrupol] -14391.762581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.610084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93937E-02 rms(broyden)= 0.93933E-02 rms(prec ) = 0.12366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 16.4493 11.4650 2.8664 2.2426 1.3444 1.3444 1.8614 1.6529 1.3982 1.3982 1.2772 0.6764 0.6764 0.8126 0.7727 0.6552 0.6552 0.5982 0.5982 0.6108 0.5132 0.0856 0.4301 0.3767 0.3564 0.1634 0.1729 0.1703 0.1685 0.3257 0.3257 0.3034 0.3034 0.2072 0.2806 0.2758 0.2266 0.2470 0.2470 0.2393 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04214838 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403308.96797815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38567329 PAW double counting = 61585.25814371 -59963.67008817 entropy T*S EENTRO = -0.00158303 eigenvalues EBANDS = -2546.06248584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39957639 eV energy without entropy = -416.39799336 energy(sigma->0) = -416.39904872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) :-0.1106851E-01 (-0.1994392E-04) number of electron 674.0000009 magnetization -0.0209986 augmentation part 200.1722329 magnetization -0.0196563 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.063533 electrons x Angstroem Tr[quadrupol] -14391.877899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -3.951921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93391E-02 rms(broyden)= 0.93389E-02 rms(prec ) = 0.13062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 16.6729 11.6551 3.2434 2.1373 1.8684 1.8684 1.3345 1.3345 1.3684 1.3684 1.3403 0.9380 0.9380 0.6711 0.6711 0.6628 0.6540 0.6540 0.6219 0.6219 0.4885 0.4885 0.0849 0.4262 0.3603 0.3551 0.1635 0.1729 0.1704 0.1686 0.3221 0.3221 0.3036 0.3036 0.2086 0.2767 0.2269 0.2618 0.2391 0.2444 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.70026827 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403311.06527396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37661869 PAW double counting = 61584.39715386 -59962.82115977 entropy T*S EENTRO = -0.00158352 eigenvalues EBANDS = -2543.61326188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41064491 eV energy without entropy = -416.40906138 energy(sigma->0) = -416.41011706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9257 total energy-change (2. order) :-0.3960653E-02 (-0.9035585E-05) number of electron 674.0000009 magnetization -0.0311268 augmentation part 200.1733255 magnetization -0.0202522 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.069756 electrons x Angstroem Tr[quadrupol] -14391.888131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -5.795908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56332E-02 rms(broyden)= 0.56329E-02 rms(prec ) = 0.74911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 16.6106 12.1589 3.4379 2.0547 2.0547 1.9661 1.3355 1.3355 1.3246 1.3246 1.3349 1.0972 1.0972 0.6717 0.6717 0.6679 0.6679 0.6353 0.6353 0.6419 0.5119 0.5119 0.0746 0.4379 0.3958 0.3583 0.1634 0.1730 0.1701 0.1688 0.3344 0.3199 0.3123 0.3123 0.2083 0.2927 0.2752 0.2273 0.2394 0.2461 0.2461 0.2452 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.85625711 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403312.74333086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37437780 PAW double counting = 61583.66381629 -59962.09308641 entropy T*S EENTRO = -0.00155969 eigenvalues EBANDS = -2540.08767320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41460556 eV energy without entropy = -416.41304587 energy(sigma->0) = -416.41408566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8659 total energy-change (2. order) :-0.2817144E-02 (-0.6324283E-05) number of electron 674.0000009 magnetization -0.0114576 augmentation part 200.1735087 magnetization -0.0004960 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.074595 electrons x Angstroem Tr[quadrupol] -14391.909257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -6.865672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34867E-02 rms(broyden)= 0.34864E-02 rms(prec ) = 0.43276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 16.4601 12.4730 3.6331 2.0723 2.0723 1.9903 1.3275 1.3275 1.3809 1.3809 1.3484 1.1817 1.1817 0.6716 0.6716 0.7167 0.7167 0.6404 0.6404 0.5945 0.5467 0.5467 0.0740 0.4764 0.4263 0.3758 0.3574 0.1634 0.1730 0.1701 0.1688 0.3314 0.2087 0.3219 0.3043 0.3043 0.2961 0.2752 0.2266 0.2396 0.2459 0.2459 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.78647250 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403314.06576745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37433679 PAW double counting = 61583.26345527 -59961.69107490 entropy T*S EENTRO = -0.00155002 eigenvalues EBANDS = -2537.69988828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41742270 eV energy without entropy = -416.41587268 energy(sigma->0) = -416.41690603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7848 total energy-change (2. order) :-0.1366497E-02 (-0.3202906E-05) number of electron 674.0000009 magnetization 0.0056728 augmentation part 200.1728347 magnetization 0.0112911 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.078572 electrons x Angstroem Tr[quadrupol] -14391.940110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -7.466158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25939E-02 rms(broyden)= 0.25937E-02 rms(prec ) = 0.33745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 10.4152 9.5251 3.8933 2.2799 2.2799 1.4964 1.4964 1.3742 1.3742 1.0665 1.0665 0.9848 0.9848 0.7602 0.7602 0.6074 0.5532 0.5532 0.5525 0.5525 0.0756 0.4497 0.4245 0.3821 0.1635 0.1686 0.1699 0.1730 0.3432 0.3288 0.3168 0.3082 0.2916 0.2807 0.2655 0.2484 0.2484 0.2401 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18596909 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403315.28534736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37648716 PAW double counting = 61583.33602299 -59961.76059885 entropy T*S EENTRO = -0.00157408 eigenvalues EBANDS = -2535.88634156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41878920 eV energy without entropy = -416.41721512 energy(sigma->0) = -416.41826451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7497 total energy-change (2. order) :-0.8735396E-03 (-0.2616983E-05) number of electron 674.0000009 magnetization 0.0034604 augmentation part 200.1722503 magnetization 0.0043537 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.082568 electrons x Angstroem Tr[quadrupol] -14391.986035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction -7.845809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19435E-02 rms(broyden)= 0.19431E-02 rms(prec ) = 0.25198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 10.6889 9.5975 4.1907 2.2972 2.2972 1.4984 1.4984 1.4583 1.4583 1.0569 1.0569 1.0307 1.0307 0.7694 0.7694 0.6820 0.6090 0.5541 0.5324 0.5324 0.5047 0.0763 0.4046 0.4046 0.3712 0.1635 0.1686 0.1699 0.1730 0.3336 0.3203 0.3203 0.3059 0.2810 0.2675 0.2675 0.2483 0.2483 0.2413 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.80629873 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403316.50889027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37862064 PAW double counting = 61583.45644246 -59961.87872473 entropy T*S EENTRO = -0.00159420 eigenvalues EBANDS = -2534.28840877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41966274 eV energy without entropy = -416.41806854 energy(sigma->0) = -416.41913134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6910 total energy-change (2. order) :-0.7030043E-03 (-0.1470851E-05) number of electron 674.0000009 magnetization 0.0011791 augmentation part 200.1722615 magnetization 0.0014278 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.084854 electrons x Angstroem Tr[quadrupol] -14392.008610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction -8.063008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14039E-02 rms(broyden)= 0.14036E-02 rms(prec ) = 0.17891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 10.6844 9.5869 4.7007 2.3397 2.3397 1.4910 1.4910 1.5846 1.5846 1.2584 1.0639 1.0639 0.9906 0.7770 0.7770 0.7230 0.6543 0.5852 0.5852 0.5732 0.0762 0.5011 0.4349 0.4349 0.3785 0.1635 0.1727 0.1686 0.1699 0.3485 0.3291 0.3161 0.3161 0.3060 0.2172 0.2771 0.2671 0.2492 0.2492 0.2455 0.2455 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.58908861 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403317.08565967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37884366 PAW double counting = 61583.35287089 -59961.77378888 entropy T*S EENTRO = -0.00158736 eigenvalues EBANDS = -2533.49672641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42036575 eV energy without entropy = -416.41877839 energy(sigma->0) = -416.41983663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6535 total energy-change (2. order) :-0.3674955E-03 (-0.8227928E-06) number of electron 674.0000009 magnetization 0.0016909 augmentation part 200.1723135 magnetization 0.0023005 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.087543 electrons x Angstroem Tr[quadrupol] -14392.144380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -6.228987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99632E-03 rms(broyden)= 0.99580E-03 rms(prec ) = 0.12854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 11.0451 9.5394 4.7574 2.3875 2.3875 1.4819 1.4819 1.6481 1.6481 1.4221 1.0753 1.0753 1.0117 0.7778 0.7778 0.8442 0.6788 0.5876 0.5876 0.5692 0.5692 0.0722 0.4620 0.4371 0.3954 0.3823 0.1635 0.1727 0.1687 0.1698 0.2047 0.3353 0.3271 0.3189 0.3083 0.2995 0.2764 0.2664 0.2491 0.2491 0.2442 0.2442 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.42309647 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403317.79343638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37942291 PAW double counting = 61583.29489433 -59961.71563786 entropy T*S EENTRO = -0.00158487 eigenvalues EBANDS = -2534.62408125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42073324 eV energy without entropy = -416.41914838 energy(sigma->0) = -416.42020495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5415 total energy-change (2. order) :-0.3395566E-03 (-0.5387020E-06) number of electron 674.0000009 magnetization 0.0002915 augmentation part 200.1723633 magnetization 0.0004718 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.088007 electrons x Angstroem Tr[quadrupol] -14392.197979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -5.474273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65285E-03 rms(broyden)= 0.65202E-03 rms(prec ) = 0.82302E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 11.1429 9.4014 4.9858 2.5770 2.2544 2.2544 1.4801 1.4801 1.4527 1.4527 1.0808 1.0808 1.0425 0.7834 0.7834 0.8124 0.8124 0.6467 0.5857 0.5309 0.5309 0.5345 0.0685 0.4706 0.4068 0.3792 0.1635 0.1732 0.1688 0.1695 0.2023 0.3388 0.3206 0.3206 0.3277 0.3046 0.2790 0.2711 0.2367 0.2434 0.2434 0.2514 0.2514 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17780738 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.06918739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37933370 PAW double counting = 61583.35914647 -59961.77984901 entropy T*S EENTRO = -0.00158227 eigenvalues EBANDS = -2535.10333507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42107280 eV energy without entropy = -416.41949053 energy(sigma->0) = -416.42054537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4530 total energy-change (2. order) :-0.1607920E-03 (-0.3054752E-06) number of electron 674.0000009 magnetization -0.0018127 augmentation part 200.1724216 magnetization -0.0013476 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.088975 electrons x Angstroem Tr[quadrupol] -14392.209839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -5.534461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36693E-03 rms(broyden)= 0.36557E-03 rms(prec ) = 0.46454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 11.0362 5.0605 4.2707 2.9205 2.1348 1.9661 1.3242 1.3242 1.2441 1.2441 1.1958 1.0247 0.8640 0.8640 0.7545 0.7545 0.6965 0.6192 0.5779 0.5486 0.5486 0.0683 0.4350 0.3785 0.3501 0.1635 0.1689 0.1708 0.3270 0.3126 0.2973 0.2077 0.2782 0.2751 0.2236 0.2528 0.2528 0.2433 0.2433 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.11761487 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.31613981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37938045 PAW double counting = 61583.30758255 -59961.72808015 entropy T*S EENTRO = -0.00158218 eigenvalues EBANDS = -2534.79660272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42123359 eV energy without entropy = -416.41965141 energy(sigma->0) = -416.42070619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4459 total energy-change (2. order) :-0.1387255E-03 (-0.2196989E-06) number of electron 674.0000009 magnetization -0.0016822 augmentation part 200.1724066 magnetization -0.0008575 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.089946 electrons x Angstroem Tr[quadrupol] -14392.207809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction -5.863234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60549E-03 rms(broyden)= 0.60468E-03 rms(prec ) = 0.85034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 11.0395 4.8502 4.8502 3.0588 2.1614 1.9476 1.3347 1.3347 1.4693 1.1905 1.1905 0.9862 0.8819 0.8819 0.7636 0.7636 0.7788 0.6940 0.5869 0.5442 0.5442 0.0638 0.4603 0.4322 0.3800 0.3503 0.1635 0.1689 0.1708 0.3279 0.3115 0.2989 0.2101 0.2101 0.2829 0.2737 0.2519 0.2519 0.2411 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.78883613 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.55216942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37941224 PAW double counting = 61583.31900779 -59961.73998590 entropy T*S EENTRO = -0.00158426 eigenvalues EBANDS = -2534.23148230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42137231 eV energy without entropy = -416.41978806 energy(sigma->0) = -416.42084423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3962 total energy-change (2. order) :-0.8931556E-04 (-0.1277325E-06) number of electron 674.0000009 magnetization -0.0023214 augmentation part 200.1724109 magnetization -0.0016066 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.089127 electrons x Angstroem Tr[quadrupol] -14392.389052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -2.352872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58346E-03 rms(broyden)= 0.58256E-03 rms(prec ) = 0.84015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 11.0644 4.9457 4.9457 3.2555 2.2437 1.9301 1.3132 1.3132 1.7110 1.2372 1.2372 0.9802 0.9111 0.9111 0.7769 0.7769 0.7806 0.7039 0.5966 0.5966 0.5810 0.0513 0.4601 0.4114 0.4114 0.3800 0.1633 0.1688 0.1704 0.3397 0.3278 0.3115 0.2961 0.2101 0.2101 0.2829 0.2736 0.2532 0.2411 0.2443 0.2443 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.29920253 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.65481535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37939327 PAW double counting = 61583.31494416 -59961.73606127 entropy T*S EENTRO = -0.00158132 eigenvalues EBANDS = -2537.63913706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42146163 eV energy without entropy = -416.41988031 energy(sigma->0) = -416.42093452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3343 total energy-change (2. order) :-0.6072538E-04 (-0.7236848E-07) number of electron 674.0000009 magnetization -0.0007153 augmentation part 200.1724047 magnetization 0.0000803 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.089814 electrons x Angstroem Tr[quadrupol] -14392.465192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -1.031165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25224E-03 rms(broyden)= 0.25027E-03 rms(prec ) = 0.32167E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 11.0859 5.0280 5.0280 3.4804 2.4756 1.9281 1.3134 1.3134 1.7336 1.2494 1.2494 1.0193 0.9311 0.9311 0.9303 0.7767 0.7767 0.7383 0.0408 0.6463 0.5767 0.5554 0.5554 0.4180 0.4180 0.4152 0.3767 0.1633 0.1688 0.1702 0.3368 0.3298 0.3136 0.3009 0.2098 0.2098 0.2812 0.2736 0.2532 0.2412 0.2442 0.2442 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62090590 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.78264985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37943012 PAW double counting = 61583.26570533 -59961.68694988 entropy T*S EENTRO = -0.00158199 eigenvalues EBANDS = -2538.83297540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42152236 eV energy without entropy = -416.41994037 energy(sigma->0) = -416.42099503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3819 total energy-change (2. order) :-0.4648171E-04 (-0.8967723E-07) number of electron 674.0000009 magnetization 0.0003549 augmentation part 200.1723676 magnetization 0.0007439 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.090634 electrons x Angstroem Tr[quadrupol] -14392.498693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction -0.499739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76041E-03 rms(broyden)= 0.75975E-03 rms(prec ) = 0.11186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1568 11.0820 5.1682 4.9566 3.4992 2.6083 1.2989 1.2989 1.9189 1.8246 1.2696 1.2696 1.0799 1.0799 0.9286 0.9286 0.8148 0.8148 0.7409 0.0295 0.6376 0.6376 0.5764 0.5472 0.4339 0.4339 0.4166 0.3792 0.1634 0.1688 0.1699 0.3297 0.3369 0.3140 0.3013 0.2883 0.2071 0.2111 0.2208 0.2733 0.2532 0.2532 0.2444 0.2444 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15232821 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.87067250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37950694 PAW double counting = 61583.25400008 -59961.67526697 entropy T*S EENTRO = -0.00158362 eigenvalues EBANDS = -2539.27647438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42156884 eV energy without entropy = -416.41998522 energy(sigma->0) = -416.42104096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2986 total energy-change (2. order) :-0.1473573E-04 (-0.3456734E-07) number of electron 674.0000009 magnetization 0.0001907 augmentation part 200.1723430 magnetization 0.0002881 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.090984 electrons x Angstroem Tr[quadrupol] -14392.501671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction -0.501667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76944E-03 rms(broyden)= 0.76881E-03 rms(prec ) = 0.11464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 10.2085 6.1780 4.3828 3.2541 2.0947 2.0947 1.7605 1.4674 1.4674 1.1868 0.9202 0.9202 0.7884 0.7884 0.7929 0.0134 0.6764 0.6764 0.4803 0.4803 0.5952 0.5162 0.5009 0.4185 0.3916 0.3648 0.1630 0.1691 0.1842 0.3446 0.3137 0.2995 0.2122 0.2234 0.2651 0.2522 0.2417 0.2441 0.2441 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15039768 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.91638013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37958924 PAW double counting = 61583.25092403 -59961.67215307 entropy T*S EENTRO = -0.00158396 eigenvalues EBANDS = -2539.22897077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42158357 eV energy without entropy = -416.41999961 energy(sigma->0) = -416.42105559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2346 total energy-change (2. order) : 0.7044633E-05 (-0.6897885E-08) number of electron 674.0000009 magnetization 0.0001907 augmentation part 200.1723430 magnetization 0.0002881 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.091079 electrons x Angstroem Tr[quadrupol] -14392.505103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000243 eV added-field ion interaction -0.502192 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14987277 Ewald energy TEWEN = 353410.66596010 -Hartree energ DENC = -403318.97231584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37968828 PAW double counting = 61583.23811559 -59961.65929492 entropy T*S EENTRO = -0.00158369 eigenvalues EBANDS = -2539.17265213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42157653 eV energy without entropy = -416.41999284 energy(sigma->0) = -416.42104863 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8710 2 -73.8627 3 -73.8631 4 -73.8722 5 -73.8717 6 -73.8733 7 -73.8679 8 -73.8774 9 -73.8803 10 -73.8612 11 -73.8722 12 -73.8601 13 -73.8759 14 -73.8692 15 -73.8751 16 -73.8651 17 -74.3841 18 -74.3982 19 -74.3821 20 -74.3855 21 -74.3817 22 -74.3960 23 -74.3839 24 -74.4025 25 -74.3878 26 -74.3844 27 -74.3884 28 -74.3839 29 -74.3955 30 -74.3907 31 -74.3921 32 -74.3966 33 -74.4151 34 -74.3857 35 -74.4111 36 -74.3908 37 -74.3831 38 -74.3748 39 -74.3859 40 -74.3859 41 -74.3924 42 -74.3889 43 -74.3917 44 -74.3859 45 -74.3779 46 -74.3873 47 -74.4113 48 -74.3767 49 -73.8894 50 -73.8549 51 -73.9019 52 -73.8690 53 -73.9301 54 -73.8432 55 -73.8816 56 -73.8720 57 -73.8703 58 -73.8703 59 -73.8707 60 -73.8772 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72600 E6 (eV) : -19.9483 E8 (eV) : -17.7777 % E8 : 47.12 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 388959.09760388364.64829************ -395.00826 -179.10427 23.60914 Hartree399190.75014398719.21993************ -269.31434 -173.27456 50.13968 E(xc) -2990.58351 -2990.88996 -3009.59978 -0.51056 -0.12740 -0.13460 Local ************************806328.74066 644.28614 349.34140 -80.19109 n-local 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-.669E+01 0.216E-03 0.184E-04 0.681E-02 ----------------------------------------------------------------------------------------------- -.758E+02 -.470E+02 -.772E+01 0.284E-13 -.114E-12 0.296E-11 0.758E+02 0.470E+02 0.924E+01 0.525E-03 -.322E-03 -.152E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00207 6.36572 0.01887 0.001318 -0.001895 -0.009495 9.61876 8.76636 0.01640 0.001251 -0.001373 -0.005431 8.23228 6.36661 0.01735 0.001793 -0.000384 -0.009501 6.84444 8.76679 0.02529 0.000777 -0.002015 -0.006265 12.38751 3.96438 0.01997 0.001552 0.000143 -0.007829 11.00380 1.56222 0.03058 0.000461 -0.000156 -0.002096 9.61781 3.96416 0.02074 0.001852 -0.001147 -0.009497 2.68859 1.56553 0.02096 0.002620 -0.001138 -0.003545 15.16041 8.76617 0.03081 0.001839 -0.000818 -0.005387 13.77231 6.36730 0.01619 0.002336 -0.001550 -0.004503 12.38751 8.76576 0.02328 0.002975 -0.001332 -0.002477 5.45916 6.36631 0.01512 0.002540 0.000611 -0.008149 8.23104 1.56251 0.02606 0.001962 -0.000932 -0.005086 6.84662 3.96363 0.01889 0.001632 -0.001126 -0.013048 5.46004 1.56298 0.02471 0.000179 -0.001185 -0.008344 4.07336 3.96413 0.01451 0.000893 -0.000555 -0.010176 12.38801 7.16085 2.31666 0.002666 0.000833 -0.006741 11.00378 4.75749 2.31481 0.001479 0.001022 -0.011684 9.61860 7.16377 2.31242 0.004095 0.000561 -0.019320 13.77438 4.76016 2.30712 0.002704 0.000066 -0.008542 11.00368 9.56109 2.32272 0.001801 0.002553 -0.008058 4.07707 2.36190 2.31751 0.001304 0.000867 -0.006145 8.23411 9.56590 2.31301 -0.001590 0.004279 -0.007959 12.39248 2.35863 2.32213 0.001174 -0.001853 -0.013803 8.23146 4.76024 2.30988 -0.002339 -0.000315 -0.020361 6.84372 7.16093 2.31266 -0.001747 -0.002523 -0.016840 5.45851 4.75936 2.30516 -0.004132 -0.000875 -0.016034 15.16033 7.15903 2.31617 0.000272 0.000681 -0.006784 9.61862 2.35637 2.32101 -0.001369 0.000398 -0.009142 13.77372 9.56051 2.32588 0.001144 0.000503 -0.005983 6.84589 2.35927 2.31995 -0.002630 -0.003312 -0.016638 16.54713 9.55520 2.33375 -0.001059 0.001879 -0.007668 5.46068 3.15213 4.56970 -0.014759 -0.009467 -0.033258 4.06885 5.55329 4.55353 -0.005600 -0.001286 -0.010189 2.68392 3.15261 4.57294 -0.004227 -0.001553 -0.016897 12.38422 5.55107 4.56665 0.000744 0.002132 -0.010858 6.84642 0.75635 4.58516 -0.001203 -0.004106 -0.011646 11.00241 7.95734 4.57847 0.003355 -0.000009 -0.011308 4.07287 0.75837 4.58020 0.001831 0.004630 -0.012356 13.77369 7.96176 4.57605 0.000718 0.001073 -0.006136 9.62172 5.55310 4.56139 0.007029 0.004458 -0.043036 8.23831 3.15149 4.56795 0.001308 -0.005349 -0.030266 6.84457 5.55495 4.55312 -0.009547 0.008781 -0.034261 11.00527 3.14686 4.57630 0.011342 -0.006508 -0.029107 8.23101 7.97279 4.55768 0.000529 0.013753 -0.034608 1.29990 0.75496 4.58440 -0.002871 0.004052 -0.009411 5.45931 7.95068 4.58869 -0.002788 0.005423 -0.012560 9.61811 0.75272 4.58906 0.001045 0.000095 -0.011150 6.84418 3.93708 6.83217 -0.017449 -0.004281 -0.081537 5.45623 1.54387 6.88260 -0.006002 -0.012965 -0.008924 4.05361 3.93832 6.83776 -0.010210 -0.002588 -0.007434 8.23108 1.54810 6.88572 0.001881 0.001998 -0.008724 5.45360 6.34945 6.84557 -0.010460 0.003921 -0.008930 15.15365 8.75402 6.89020 -0.003466 0.002466 -0.009494 13.75316 6.35892 6.84108 -0.005208 -0.001956 -0.001893 12.38407 8.75589 6.88419 -0.002064 -0.002832 -0.008501 2.68011 1.54509 6.88205 -0.001550 -0.001008 -0.011526 12.37869 3.94995 6.87482 0.011578 -0.000720 -0.010858 10.99864 1.54878 6.88880 0.007170 -0.002762 -0.014608 9.62666 3.94649 6.85983 -0.010138 0.000577 -0.007478 9.61602 8.75684 6.87723 0.009449 0.019217 -0.010530 8.24630 6.37848 6.80740 0.009189 0.017574 -0.082061 6.84626 8.75621 6.88206 -0.007168 0.013001 -0.009452 11.00043 6.35356 6.87386 0.010413 0.004560 -0.007821 8.26828 3.92544 9.48752 -1.882484 2.864031 -0.496369 8.24591 5.44220 8.73669 0.402869 0.633082 -0.326254 5.54650 4.88348 9.58955 0.152011 -0.006400 0.112045 4.69914 6.18401 9.57696 -0.093653 0.143128 0.164587 7.67965 4.96550 9.39231 1.645249 -3.481008 0.343568 4.72546 5.27599 9.23106 -0.091994 0.034022 -0.036150 8.49425 3.22640 10.98770 -0.004921 0.541373 0.371838 6.40183 4.40573 11.54553 -0.346958 0.055116 0.535742 7.84681 4.47683 11.48320 0.229256 -0.823583 0.230342 ----------------------------------------------------------------------------------- total drift: -0.000319 0.000222 -0.004363 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.1475780164 eV energy without entropy= -454.1459943277 energy(sigma->0) = -454.14705012 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.366 0.273 7.198 7.837 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.274 7.199 7.839 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.839 45 0.366 0.274 7.202 7.842 46 0.365 0.274 7.198 7.837 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.199 7.836 49 0.370 0.215 7.219 7.804 50 0.375 0.213 7.205 7.793 51 0.367 0.213 7.211 7.791 52 0.375 0.214 7.203 7.793 53 0.364 0.216 7.208 7.788 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 7.792 60 0.377 0.218 7.211 7.806 61 0.376 0.216 7.202 7.794 62 0.384 0.228 7.221 7.833 63 0.375 0.214 7.205 7.793 64 0.375 0.216 7.203 7.794 65 0.899 0.452 0.222 1.573 66 1.171 0.699 0.349 2.219 67 1.162 0.645 0.353 2.160 68 1.181 0.633 0.355 2.169 69 0.152 0.626 0.000 0.779 70 0.147 0.640 0.000 0.787 71 0.154 0.624 0.000 0.778 72 0.154 0.626 0.000 0.780 73 0.525 0.686 0.104 1.315 -------------------------------------------------- tot 29.24 21.26 462.25 512.75 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): 6123.074 User time (sec): 4823.123 System time (sec): 1299.951 Elapsed time (sec): 6125.257 Maximum memory used (kb): 214800. Average memory used (kb): N/A Minor page faults: 161271 Major page faults: 0 Voluntary context switches: 3694