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 09:52:12 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 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 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 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 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77 18 2.78 1 2.80 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 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 2.80 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 2.76 41 2.76 18 2.77 31 2.77 42 2.77 26 2.77 27 2.77 19 2.77 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 12 2.80 3 2.80 27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 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 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 47 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 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78 35 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 35 2.77 36 2.77 33 2.78 43 2.78 40 2.78 53 2.80 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 44 2.77 34 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 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77 36 2.77 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 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 25 2.76 36 2.76 62 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.81 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 2.76 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 2.80 53 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.79 59 2.81 45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 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 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.76 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 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80 43 2.80 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 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 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81 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 2.79 62 2.79 42 2.80 41 2.81 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.235- 66 2.18 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.78 53 2.79 60 2.79 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 61 2.77 59 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 41 2.81 36 2.81 65 0.550 0.398 0.327- 69 1.39 71 1.52 66 1.76 73 2.08 66 0.462 0.564 0.302- 69 0.96 65 1.76 62 2.18 60 2.77 67 0.245 0.509 0.330- 70 0.98 68 1.55 68 0.102 0.644 0.330- 70 0.97 67 1.55 69 0.428 0.527 0.325- 66 0.96 65 1.39 70 0.151 0.550 0.318- 68 0.97 67 0.98 71 0.598 0.338 0.375- 65 1.52 72 0.348 0.459 0.397- 73 0.472 0.470 0.393- 65 2.08 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 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660848000 0.662987670 0.000654440 0.411063760 0.913023200 0.000568390 0.410980460 0.663082330 0.000607520 0.160813530 0.913063710 0.000880850 0.910854370 0.412891150 0.000692780 0.911146150 0.162709690 0.001053590 0.661053880 0.412871560 0.000721920 0.160973440 0.163043360 0.000707640 0.910914590 0.912999890 0.001072330 0.910635110 0.663154400 0.000562240 0.660824360 0.912961990 0.000807460 0.160872930 0.663048730 0.000528270 0.661035720 0.162742750 0.000900700 0.411131890 0.412817750 0.000661110 0.411080370 0.162784940 0.000847500 0.160967610 0.412865810 0.000501710 0.744447420 0.745795810 0.079741180 0.744736070 0.495484820 0.079692530 0.494481210 0.746112280 0.079605280 0.994512940 0.495763420 0.079412260 0.494587400 0.995778330 0.079952310 0.244718480 0.245958830 0.079753210 0.244547290 0.996262760 0.079626050 0.994948750 0.245615060 0.079923360 0.494543500 0.495788530 0.079530370 0.244370020 0.745808970 0.079624390 0.244493690 0.495687510 0.079358420 0.994615480 0.745601550 0.079736660 0.744876840 0.245396130 0.079895070 0.744477090 0.995717680 0.080062860 0.494605040 0.245701850 0.079854650 0.994924930 0.995136580 0.080341960 0.328386130 0.328282930 0.157284060 0.077827490 0.578354950 0.156747750 0.077880280 0.328323000 0.157386340 0.827930370 0.578121130 0.157186060 0.578135190 0.078766650 0.157820730 0.578004020 0.828723160 0.157596590 0.327862690 0.078949140 0.157649680 0.827730990 0.829190450 0.157516100 0.578602540 0.578347620 0.157059790 0.578968560 0.328224920 0.157256690 0.328080700 0.578540670 0.156786570 0.828679540 0.327769760 0.157549070 0.327310060 0.830176980 0.156948280 0.077934590 0.078582230 0.157798210 0.078417560 0.827960230 0.157995750 0.828332270 0.078366360 0.157962220 0.412438770 0.409986280 0.235268490 0.411741130 0.160798150 0.236891850 0.160590910 0.410040370 0.235334250 0.661779800 0.161221330 0.237027650 0.161325470 0.661089850 0.235750090 0.910933580 0.911705910 0.237167870 0.909336610 0.662233680 0.235467880 0.661023490 0.911901200 0.236953140 0.161277380 0.160867500 0.236877020 0.910786100 0.411343790 0.236630400 0.911349470 0.161302500 0.237115220 0.662548310 0.411071200 0.236316690 0.411328390 0.911926970 0.236715420 0.411747700 0.663889060 0.234567780 0.161578530 0.911870330 0.236886520 0.661321640 0.661684220 0.236609490 0.549803250 0.397851990 0.327447410 0.461859510 0.563755420 0.301916270 0.245466050 0.508768250 0.330304480 0.101760640 0.644354380 0.329806380 0.428268310 0.526679940 0.325328890 0.151423890 0.550255370 0.317509710 0.597613760 0.337503640 0.375495980 0.347824270 0.458813940 0.396868880 0.471871880 0.470064980 0.393100730 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 11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000 5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550 length of vectors 11.086898940 11.086898941 29.052412120 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) 0.66084800 0.66298767 0.00065444 0.41106376 0.91302320 0.00056839 0.41098046 0.66308233 0.00060752 0.16081353 0.91306371 0.00088085 0.91085437 0.41289115 0.00069278 0.91114615 0.16270969 0.00105359 0.66105388 0.41287156 0.00072192 0.16097344 0.16304336 0.00070764 0.91091459 0.91299989 0.00107233 0.91063511 0.66315440 0.00056224 0.66082436 0.91296199 0.00080746 0.16087293 0.66304873 0.00052827 0.66103572 0.16274275 0.00090070 0.41113189 0.41281775 0.00066111 0.41108037 0.16278494 0.00084750 0.16096761 0.41286581 0.00050171 0.74444742 0.74579581 0.07974118 0.74473607 0.49548482 0.07969253 0.49448121 0.74611228 0.07960528 0.99451294 0.49576342 0.07941226 0.49458740 0.99577833 0.07995231 0.24471848 0.24595883 0.07975321 0.24454729 0.99626276 0.07962605 0.99494875 0.24561506 0.07992336 0.49454350 0.49578853 0.07953037 0.24437002 0.74580897 0.07962439 0.24449369 0.49568751 0.07935842 0.99461548 0.74560155 0.07973666 0.74487684 0.24539613 0.07989507 0.74447709 0.99571768 0.08006286 0.49460504 0.24570185 0.07985465 0.99492493 0.99513658 0.08034196 0.32838613 0.32828293 0.15728406 0.07782749 0.57835495 0.15674775 0.07788028 0.32832300 0.15738634 0.82793037 0.57812113 0.15718606 0.57813519 0.07876665 0.15782073 0.57800402 0.82872316 0.15759659 0.32786269 0.07894914 0.15764968 0.82773099 0.82919045 0.15751610 0.57860254 0.57834762 0.15705979 0.57896856 0.32822492 0.15725669 0.32808070 0.57854067 0.15678657 0.82867954 0.32776976 0.15754907 0.32731006 0.83017698 0.15694828 0.07793459 0.07858223 0.15779821 0.07841756 0.82796023 0.15799575 0.82833227 0.07836636 0.15796222 0.41243877 0.40998628 0.23526849 0.41174113 0.16079815 0.23689185 0.16059091 0.41004037 0.23533425 0.66177980 0.16122133 0.23702765 0.16132547 0.66108985 0.23575009 0.91093358 0.91170591 0.23716787 0.90933661 0.66223368 0.23546788 0.66102349 0.91190120 0.23695314 0.16127738 0.16086750 0.23687702 0.91078610 0.41134379 0.23663040 0.91134947 0.16130250 0.23711522 0.66254831 0.41107120 0.23631669 0.41132839 0.91192697 0.23671542 0.41174770 0.66388906 0.23456778 0.16157853 0.91187033 0.23688652 0.66132164 0.66168422 0.23660949 0.54980325 0.39785199 0.32744741 0.46185951 0.56375542 0.30191627 0.24546605 0.50876825 0.33030448 0.10176064 0.64435438 0.32980638 0.42826831 0.52667994 0.32532889 0.15142389 0.55025537 0.31750971 0.59761376 0.33750364 0.37549598 0.34782427 0.45881394 0.39686888 0.47187188 0.47006498 0.39310073 position of ions in cartesian coordinates (Angst): 11.00199340 6.36570021 0.01901306 9.61872001 8.76642543 0.01651310 8.23226198 6.36660909 0.01764992 6.84444557 8.76681439 0.02559082 12.38739143 3.96438938 0.02012693 11.00375817 1.56226300 0.03060933 9.61777004 3.96420129 0.02097352 2.68851883 1.56546675 0.02055865 15.16038643 8.76620162 0.03115377 13.77228210 6.36730107 0.01633443 12.38745123 8.76583772 0.02345866 5.45915881 6.36628648 0.01534752 8.23099238 1.56258043 0.02616751 6.84661190 3.96368463 0.01920684 5.45999655 1.56298552 0.02462192 4.07333223 3.96414608 0.01457589 12.38789443 7.16078557 2.31667362 11.00350843 4.75741551 2.31526022 9.61829866 7.16382417 2.31272540 13.77430375 4.76009049 2.30711770 11.00348702 9.56100182 2.32280746 4.07662931 2.36158264 2.31702312 8.23400300 9.56565309 2.31332882 12.39245083 2.35828192 2.32196639 8.23133229 4.76033159 2.31054909 6.84365979 7.16091193 2.31328059 5.45849532 4.75936164 2.30555352 15.16040556 7.15892038 2.31654231 9.61871521 2.35617986 2.32114450 13.77365255 9.56041949 2.32601920 6.84567180 2.35911524 2.31997020 16.54712114 9.55484004 2.33412773 5.46060355 3.15202048 4.56948133 4.06894675 5.55309607 4.55390023 2.68349264 3.15240522 4.57245281 12.38396541 5.55085104 4.56663419 6.84636534 0.75628085 4.58507289 11.00225682 7.95701554 4.57856108 4.07263105 0.75803304 4.58010347 13.77354490 7.96150224 4.57622265 9.62094849 5.55302569 4.56296575 8.23846405 3.15146350 4.56868617 6.84450833 5.55487927 4.55502805 11.00446130 3.14709326 4.57718051 8.23089740 7.97097444 4.55972611 1.29966952 0.75451014 4.58441863 5.45916296 7.94969024 4.59015764 9.61805609 0.75243745 4.58918351 6.84540504 3.93649817 6.83511713 5.45630866 1.54390928 6.88227965 4.05349311 3.93701751 6.83702762 8.23080800 1.54797246 6.88622497 5.45331712 6.34747822 6.84910877 15.15342386 8.75377743 6.89029870 13.75278180 6.35846074 6.84090989 12.38377853 8.75565251 6.88406028 2.67982681 1.54457515 6.88184881 12.37805681 3.94953235 6.87468390 10.99821167 1.54875182 6.88876909 9.62435843 3.94691507 6.86556987 9.61557704 8.75589994 6.87715394 8.24524036 6.37435494 6.81475981 6.84631160 8.75535611 6.88212480 11.00001899 6.35318508 6.87407641 8.30108533 3.81999034 9.51313710 8.24573919 5.41291815 8.77139590 5.54178819 4.88495684 9.59614188 4.70015565 6.18679200 9.58167087 7.66779092 5.05693658 9.45158899 4.72913401 5.28329693 9.22442295 8.49661762 3.24055346 10.90906396 6.39970426 4.40531872 11.52999826 7.83737714 4.51334599 11.42052441 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4616 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4224664E+04 (-0.2538298E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.248713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848285 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403994.23886651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60229821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00356183 eigenvalues EBANDS = 2475.88352925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.66410658 eV energy without entropy = 4224.66054475 energy(sigma->0) = 4224.66291931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4327432E+04 (-0.3927026E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.248713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848285 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403994.23886651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60229821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00355319 eigenvalues EBANDS = -1851.54882797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.76825929 eV energy without entropy = -102.77181247 energy(sigma->0) = -102.76944368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3229135E+03 (-0.3021049E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.248713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848285 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403994.23886651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60229821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01054366 eigenvalues EBANDS = -2174.46930569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.68174653 eV energy without entropy = -425.69229019 energy(sigma->0) = -425.68526109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.8569405E+01 (-0.8462251E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.248713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848285 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403994.23886651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60229821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01061344 eigenvalues EBANDS = -2183.03878035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.25115141 eV energy without entropy = -434.26176485 energy(sigma->0) = -434.25468922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.2988730E+00 (-0.2980521E+00) number of electron 674.0000009 magnetization 69.8684106 augmentation part 188.2745308 magnetization 53.6485334 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14382.248713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99072E+01 rms(broyden)= 0.99068E+01 rms(prec ) = 0.99839E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65848285 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403994.23886651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60229821 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01070119 eigenvalues EBANDS = -2183.33774113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55002445 eV energy without entropy = -434.56072564 energy(sigma->0) = -434.55359151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9697 total energy-change (2. order) : 0.4727657E+02 (-0.1106513E+02) number of electron 674.0000010 magnetization 67.2527190 augmentation part 199.3793129 magnetization 50.4749482 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.860214 electrons x Angstroem Tr[quadrupol] -14369.133460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021648 eV added-field ion interaction 7.321077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73303E+01 rms(broyden)= 0.73299E+01 rms(prec ) = 0.79063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8902 0.8902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.95174008 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403154.42458765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29500392 PAW double counting = 52012.76576636 -50304.65730295 entropy T*S EENTRO = 0.00525866 eigenvalues EBANDS = -2898.11251414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.27345845 eV energy without entropy = -387.27871711 energy(sigma->0) = -387.27521133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.4329775E+03 (-0.4545800E+02) number of electron 674.0000008 magnetization 65.7788661 augmentation part 181.0210933 magnetization 46.6988580 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.541883 electrons x Angstroem Tr[quadrupol] -14374.535487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.252013 eV added-field ion interaction -328.935698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15816E+02 rms(broyden)= 0.15815E+02 rms(prec ) = 0.21084E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5801 1.0355 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1023.46459973 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403917.57856698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.76477232 PAW double counting = 55723.59564405 -54047.03795084 entropy T*S EENTRO = 0.01039653 eigenvalues EBANDS = -2191.37302312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -820.25095106 eV energy without entropy = -820.26134759 energy(sigma->0) = -820.25441657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9925 total energy-change (2. order) : 0.3266695E+03 (-0.1034481E+02) number of electron 674.0000010 magnetization 62.8440893 augmentation part 195.4405998 magnetization 51.2718452 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.705339 electrons x Angstroem Tr[quadrupol] -14382.971476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.085079 eV added-field ion interaction 75.570805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91108E+01 rms(broyden)= 0.91105E+01 rms(prec ) = 0.10164E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6124 1.3631 0.3154 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.13803651 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403706.21779678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31596719 PAW double counting = 57671.53804008 -56018.84424984 entropy T*S EENTRO = -0.00639855 eigenvalues EBANDS = -2457.40824560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.58146974 eV energy without entropy = -493.57507119 energy(sigma->0) = -493.57933689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) : 0.5312853E+02 (-0.6579841E+01) number of electron 674.0000009 magnetization 60.4332296 augmentation part 198.7770664 magnetization 49.0548644 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.997731 electrons x Angstroem Tr[quadrupol] -14361.921410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029123 eV added-field ion interaction -35.283132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67750E+01 rms(broyden)= 0.67748E+01 rms(prec ) = 0.94278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 1.6616 0.6547 0.3577 0.1164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.34005593 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403093.26542973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.96911952 PAW double counting = 60469.63853471 -58847.37691062 entropy T*S EENTRO = -0.00769922 eigenvalues EBANDS = -2880.65378356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -440.45293572 eV energy without entropy = -440.44523650 energy(sigma->0) = -440.45036931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10329 total energy-change (2. order) : 0.6993882E+02 (-0.3577222E+01) number of electron 674.0000010 magnetization 58.2391936 augmentation part 199.5931454 magnetization 42.6357334 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.890586 electrons x Angstroem Tr[quadrupol] -14395.004945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.104567 eV added-field ion interaction -78.139114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23224E+01 rms(broyden)= 0.23222E+01 rms(prec ) = 0.29758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 1.7567 0.6776 0.6776 0.3272 0.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.40862953 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403842.97652294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02594762 PAW double counting = 60730.74232271 -59102.52343263 entropy T*S EENTRO = -0.02059506 eigenvalues EBANDS = -2027.07363911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.51411262 eV energy without entropy = -370.49351756 energy(sigma->0) = -370.50724760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) :-0.2224644E+01 (-0.1622308E+01) number of electron 674.0000010 magnetization 56.7448752 augmentation part 201.1121572 magnetization 40.2230456 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.670318 electrons x Angstroem Tr[quadrupol] -14393.533471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013145 eV added-field ion interaction -33.704598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32402E+01 rms(broyden)= 0.32397E+01 rms(prec ) = 0.37838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 2.0780 0.6902 0.5037 0.5037 0.1179 0.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.93456753 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403716.02951845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27732971 PAW double counting = 61302.41604742 -59678.60505073 entropy T*S EENTRO = -0.01487567 eigenvalues EBANDS = -2195.62043360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.73875654 eV energy without entropy = -372.72388087 energy(sigma->0) = -372.73379799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10032 total energy-change (2. order) : 0.1427648E+01 (-0.4198242E+00) number of electron 674.0000010 magnetization 55.3905358 augmentation part 201.1326742 magnetization 37.6567362 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.116374 electrons x Angstroem Tr[quadrupol] -14392.624586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction -4.462598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22992E+01 rms(broyden)= 0.22991E+01 rms(prec ) = 0.29435E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6582 2.1414 0.6756 0.5226 0.5226 0.1178 0.3137 0.3137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.18931682 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403692.26876094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54920373 PAW double counting = 61885.87257028 -60267.48157106 entropy T*S EENTRO = 0.00650006 eigenvalues EBANDS = -2241.08154479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.31110867 eV energy without entropy = -371.31760872 energy(sigma->0) = -371.31327535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) :-0.2294007E+01 (-0.2856529E+00) number of electron 674.0000010 magnetization 53.9469080 augmentation part 200.8977358 magnetization 38.2454618 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.052860 electrons x Angstroem Tr[quadrupol] -14387.762866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 2.184738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14673E+01 rms(broyden)= 0.14672E+01 rms(prec ) = 0.15645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6678 2.0998 0.6575 0.6575 0.6131 0.6131 0.1178 0.2917 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83696709 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403618.39249165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.85210013 PAW double counting = 62208.46945113 -60593.14480221 entropy T*S EENTRO = -0.00784198 eigenvalues EBANDS = -2317.12167561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.60511585 eV energy without entropy = -373.59727386 energy(sigma->0) = -373.60250185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) :-0.4731575E+01 (-0.1597183E+00) number of electron 674.0000010 magnetization 52.7824324 augmentation part 200.7687027 magnetization 36.9785538 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.119077 electrons x Angstroem Tr[quadrupol] -14383.682624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction 3.855693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14980E+01 rms(broyden)= 0.14979E+01 rms(prec ) = 0.17263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6513 2.0193 0.8810 0.8810 0.5397 0.5397 0.1178 0.3189 0.3189 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.50758945 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403554.33330194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.76790975 PAW double counting = 62143.77235960 -60526.86882677 entropy T*S EENTRO = -0.00352899 eigenvalues EBANDS = -2386.08206874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.33669040 eV energy without entropy = -378.33316141 energy(sigma->0) = -378.33551407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) :-0.1979980E+01 (-0.8136661E-01) number of electron 674.0000010 magnetization 50.4708766 augmentation part 200.6597698 magnetization 34.4926644 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.140178 electrons x Angstroem Tr[quadrupol] -14382.931353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000575 eV added-field ion interaction 4.120685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12579E+01 rms(broyden)= 0.12579E+01 rms(prec ) = 0.15070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 1.9691 1.1823 1.1823 0.5130 0.5130 0.4762 0.1178 0.3850 0.3070 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.77242117 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403545.56815386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.51826530 PAW double counting = 62005.81855475 -60386.35051203 entropy T*S EENTRO = -0.00648474 eigenvalues EBANDS = -2398.40393810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.31667027 eV energy without entropy = -380.31018554 energy(sigma->0) = -380.31450869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11421 total energy-change (2. order) :-0.6283422E+01 (-0.1945794E+00) number of electron 674.0000010 magnetization 47.5232995 augmentation part 200.4011000 magnetization 32.2358917 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.267155 electrons x Angstroem Tr[quadrupol] -14382.066863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002088 eV added-field ion interaction 14.230046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12861E+01 rms(broyden)= 0.12861E+01 rms(prec ) = 0.14989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 2.0647 1.3681 1.3681 0.5465 0.5465 0.6740 0.1178 0.3697 0.2855 0.2855 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.88026872 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403539.24857196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.41552697 PAW double counting = 61992.80362054 -60371.75069700 entropy T*S EENTRO = -0.00999027 eigenvalues EBANDS = -2418.59342670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.60009245 eV energy without entropy = -386.59010218 energy(sigma->0) = -386.59676236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11219 total energy-change (2. order) :-0.4124148E+01 (-0.1642063E+00) number of electron 674.0000010 magnetization 45.8440581 augmentation part 200.2271399 magnetization 31.0658036 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.437960 electrons x Angstroem Tr[quadrupol] -14381.363146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005611 eV added-field ion interaction 28.554857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87800E+00 rms(broyden)= 0.87798E+00 rms(prec ) = 0.99664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.1581 1.6451 1.1712 0.7878 0.5710 0.5710 0.1178 0.4373 0.3225 0.3225 0.2808 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.20155651 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403530.80142800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.28689954 PAW double counting = 62056.38865672 -60435.07316919 entropy T*S EENTRO = -0.01044474 eigenvalues EBANDS = -2442.61948878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.72424069 eV energy without entropy = -390.71379595 energy(sigma->0) = -390.72075911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.2523469E+01 (-0.4458251E-01) number of electron 674.0000010 magnetization 44.3736338 augmentation part 200.2433909 magnetization 30.1751017 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.511427 electrons x Angstroem Tr[quadrupol] -14380.587212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007652 eV added-field ion interaction 33.344820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82756E+00 rms(broyden)= 0.82756E+00 rms(prec ) = 0.93712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7040 2.2003 1.8235 0.9158 0.9158 0.5937 0.5937 0.1178 0.4233 0.4233 0.3979 0.3050 0.2405 0.2018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.98947895 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403512.62183312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.30139548 PAW double counting = 62029.70343872 -60408.33983740 entropy T*S EENTRO = -0.01213821 eigenvalues EBANDS = -2466.17139119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.24770951 eV energy without entropy = -393.23557130 energy(sigma->0) = -393.24366344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10532 total energy-change (2. order) :-0.1765401E+01 (-0.2826063E-01) number of electron 674.0000010 magnetization 42.0373759 augmentation part 200.2892670 magnetization 28.4442918 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.544709 electrons x Angstroem Tr[quadrupol] -14379.862607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008680 eV added-field ion interaction 35.514840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80955E+00 rms(broyden)= 0.80955E+00 rms(prec ) = 0.93074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7339 2.3662 1.8478 1.0342 1.0342 0.6797 0.6797 0.5549 0.5549 0.1178 0.3687 0.2912 0.2912 0.2547 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.15847067 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403496.25653030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.06063203 PAW double counting = 61984.94386971 -60363.42154767 entropy T*S EENTRO = -0.01597880 eigenvalues EBANDS = -2485.38520383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.01311094 eV energy without entropy = -394.99713214 energy(sigma->0) = -395.00778467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11465 total energy-change (2. order) :-0.2315389E+01 (-0.5115747E-01) number of electron 674.0000010 magnetization 38.0325758 augmentation part 200.3037814 magnetization 25.4328652 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.565504 electrons x Angstroem Tr[quadrupol] -14379.678809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009356 eV added-field ion interaction 38.557914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78289E+00 rms(broyden)= 0.78288E+00 rms(prec ) = 0.88639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7663 2.7020 1.8876 1.3199 1.3199 0.5530 0.5530 0.6814 0.6814 0.1178 0.3952 0.2983 0.2983 0.2700 0.1996 0.2168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.20086894 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403489.35828554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.44331642 PAW double counting = 61920.97770940 -60299.02387616 entropy T*S EENTRO = -0.00954752 eigenvalues EBANDS = -2496.46186226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.32849947 eV energy without entropy = -397.31895195 energy(sigma->0) = -397.32531696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12414 total energy-change (2. order) :-0.3335874E+01 (-0.1044608E+00) number of electron 674.0000010 magnetization 32.6517492 augmentation part 200.2836043 magnetization 21.3829638 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.610516 electrons x Angstroem Tr[quadrupol] -14379.236481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010904 eV added-field ion interaction 37.983836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61008E+00 rms(broyden)= 0.61008E+00 rms(prec ) = 0.66981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8575 3.6928 2.1207 1.5042 1.5042 0.5613 0.5613 0.7195 0.7195 0.5834 0.1178 0.3346 0.3346 0.3135 0.2522 0.1990 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.62524283 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403485.52420637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.03165202 PAW double counting = 61819.90051412 -60197.13800291 entropy T*S EENTRO = -0.00987926 eigenvalues EBANDS = -2501.45287071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.66437303 eV energy without entropy = -400.65449378 energy(sigma->0) = -400.66107995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12955 total energy-change (2. order) :-0.4691273E+01 (-0.1467172E+00) number of electron 674.0000010 magnetization 27.3735875 augmentation part 200.1118560 magnetization 18.0003638 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.583898 electrons x Angstroem Tr[quadrupol] -14379.513383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009974 eV added-field ion interaction 25.875015 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50156E+00 rms(broyden)= 0.50155E+00 rms(prec ) = 0.51909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9117 4.7666 2.2442 1.5837 1.5837 0.7612 0.7612 0.5630 0.5630 0.5440 0.1178 0.4114 0.3381 0.3033 0.3033 0.2541 0.1998 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.51735202 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403499.42105568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.37619760 PAW double counting = 61671.12470829 -60047.05277473 entropy T*S EENTRO = -0.01737358 eigenvalues EBANDS = -2477.78587759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.35564642 eV energy without entropy = -405.33827284 energy(sigma->0) = -405.34985523 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12644 total energy-change (2. order) :-0.3780607E+01 (-0.1137420E+00) number of electron 674.0000010 magnetization 24.7462343 augmentation part 199.9664156 magnetization 17.4678576 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.450927 electrons x Angstroem Tr[quadrupol] -14380.614168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005949 eV added-field ion interaction 17.291704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46967E+00 rms(broyden)= 0.46966E+00 rms(prec ) = 0.47759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9003 5.0570 2.3056 1.6279 1.6279 0.7761 0.7761 0.5632 0.5632 0.4760 0.4760 0.1178 0.3492 0.2887 0.2836 0.2836 0.2360 0.2016 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.93806605 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403518.54526234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.28530548 PAW double counting = 61541.49635036 -59916.52171144 entropy T*S EENTRO = -0.02642961 eigenvalues EBANDS = -2451.66574906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13625331 eV energy without entropy = -409.10982370 energy(sigma->0) = -409.12744344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11385 total energy-change (2. order) :-0.1396751E+01 (-0.2792836E-01) number of electron 674.0000010 magnetization 24.4596268 augmentation part 199.9234376 magnetization 18.4442495 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.321133 electrons x Angstroem Tr[quadrupol] -14381.578869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003017 eV added-field ion interaction 11.356335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47792E+00 rms(broyden)= 0.47791E+00 rms(prec ) = 0.48429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8564 5.0262 2.2988 1.6201 1.6201 0.7761 0.7761 0.5631 0.5631 0.4865 0.4865 0.1178 0.3470 0.2926 0.2926 0.2813 0.2396 0.2012 0.1967 0.0854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.00562913 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403532.27840529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10221829 PAW double counting = 61491.06736555 -59865.93526578 entropy T*S EENTRO = -0.03159653 eigenvalues EBANDS = -2432.36612712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53300450 eV energy without entropy = -410.50140796 energy(sigma->0) = -410.52247232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10736 total energy-change (2. order) :-0.9692659E-01 (-0.1940978E-02) number of electron 674.0000010 magnetization 25.7384305 augmentation part 199.9204036 magnetization 19.8768060 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.307043 electrons x Angstroem Tr[quadrupol] -14381.706815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002758 eV added-field ion interaction 10.858074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47425E+00 rms(broyden)= 0.47425E+00 rms(prec ) = 0.47972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 4.9225 2.2679 1.5885 1.5885 0.7698 0.7816 0.7816 0.5626 0.5626 0.5309 0.5309 0.1178 0.3475 0.3120 0.3120 0.2994 0.2494 0.2013 0.1983 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.50762671 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403534.13203367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02049993 PAW double counting = 61486.78735567 -59861.65910033 entropy T*S EENTRO = -0.03174981 eigenvalues EBANDS = -2430.02570684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62993108 eV energy without entropy = -410.59818127 energy(sigma->0) = -410.61934781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) : 0.4378115E+00 (-0.3499228E-02) number of electron 674.0000010 magnetization 28.7056620 augmentation part 199.9506504 magnetization 22.0405571 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.362924 electrons x Angstroem Tr[quadrupol] -14381.091740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003853 eV added-field ion interaction 12.834236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44727E+00 rms(broyden)= 0.44727E+00 rms(prec ) = 0.45308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9159 5.0877 2.1726 2.2136 1.5605 1.5605 0.8100 0.8100 0.5613 0.5613 0.6216 0.6216 0.4682 0.1178 0.3308 0.3220 0.3220 0.2687 0.2524 0.2008 0.1979 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.48269360 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403524.84698060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42412976 PAW double counting = 61505.12451810 -59880.04349330 entropy T*S EENTRO = -0.03009423 eigenvalues EBANDS = -2441.20607020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19211963 eV energy without entropy = -410.16202540 energy(sigma->0) = -410.18208822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13242 total energy-change (2. order) : 0.5269697E+00 (-0.1523388E-01) number of electron 674.0000010 magnetization 31.6636884 augmentation part 200.0327603 magnetization 23.1700782 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.452405 electrons x Angstroem Tr[quadrupol] -14379.816047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005988 eV added-field ion interaction 15.998583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42304E+00 rms(broyden)= 0.42303E+00 rms(prec ) = 0.43231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0175 5.7407 3.9002 2.1835 1.5845 1.5845 0.9560 0.9560 0.5612 0.5612 0.6178 0.6178 0.6259 0.1178 0.3542 0.3230 0.3230 0.3089 0.2550 0.2491 0.2006 0.1979 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.64490660 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403502.59548081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07633914 PAW double counting = 61546.70878936 -59921.89796174 entropy T*S EENTRO = -0.01194005 eigenvalues EBANDS = -2466.49297967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66514992 eV energy without entropy = -409.65320986 energy(sigma->0) = -409.66116990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14305 total energy-change (2. order) :-0.3229892E+00 (-0.2283702E-01) number of electron 674.0000010 magnetization 34.6408843 augmentation part 200.0836749 magnetization 24.9721587 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.491519 electrons x Angstroem Tr[quadrupol] -14378.835552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007068 eV added-field ion interaction 17.381782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55924E+00 rms(broyden)= 0.55923E+00 rms(prec ) = 0.56953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0358 5.6136 5.1591 2.2085 1.5752 1.5752 0.9847 0.9847 0.5613 0.5613 0.6332 0.6332 0.5812 0.1178 0.3763 0.3230 0.3230 0.3041 0.2642 0.2548 0.2240 0.2007 0.1971 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.02702502 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403482.33321869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23064366 PAW double counting = 61562.23601490 -59937.68247812 entropy T*S EENTRO = -0.01241032 eigenvalues EBANDS = -2488.35689275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98813907 eV energy without entropy = -409.97572875 energy(sigma->0) = -409.98400230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11890 total energy-change (2. order) : 0.5185355E+00 (-0.6495962E-02) number of electron 674.0000010 magnetization 24.9922641 augmentation part 200.0906181 magnetization 14.6868319 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.582684 electrons x Angstroem Tr[quadrupol] -14377.684832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009933 eV added-field ion interaction 20.605675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68314E+00 rms(broyden)= 0.68314E+00 rms(prec ) = 0.69452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 7.2231 2.2067 1.5245 1.5245 1.6555 1.6555 0.9872 0.9872 0.5614 0.5614 0.6949 0.6124 0.6124 0.4271 0.1178 0.3343 0.3343 0.3071 0.3071 0.2550 0.2440 0.2006 0.1977 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.24805301 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403464.90952889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96605601 PAW double counting = 61581.61572929 -59957.07312266 entropy T*S EENTRO = -0.00289035 eigenvalues EBANDS = -2509.21707724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46960357 eV energy without entropy = -409.46671323 energy(sigma->0) = -409.46864013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15398 total energy-change (2. order) :-0.1289505E+01 (-0.7684132E-01) number of electron 674.0000010 magnetization 18.4345053 augmentation part 200.0478632 magnetization 10.8434590 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.288650 electrons x Angstroem Tr[quadrupol] -14382.289856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002438 eV added-field ion interaction 20.542329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53441E+00 rms(broyden)= 0.53439E+00 rms(prec ) = 0.56442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 10.6749 2.2349 1.7402 1.7402 1.7958 1.7958 1.0490 1.0490 0.5616 0.5616 0.6378 0.6378 0.6220 0.5399 0.1178 0.3444 0.3444 0.3092 0.3092 0.2654 0.2532 0.2410 0.2006 0.1977 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.19220241 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403524.87350084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36363023 PAW double counting = 61491.24483125 -59866.58909732 entropy T*S EENTRO = -0.01517878 eigenvalues EBANDS = -2448.98517273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75910852 eV energy without entropy = -410.74392974 energy(sigma->0) = -410.75404893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15058 total energy-change (2. order) :-0.5160749E+00 (-0.5124551E-01) number of electron 674.0000010 magnetization 13.4236971 augmentation part 199.9681773 magnetization 8.8595470 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.051172 electrons x Angstroem Tr[quadrupol] -14385.060614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction -2.114956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60792E+00 rms(broyden)= 0.60790E+00 rms(prec ) = 0.62702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2107 13.2048 2.2137 1.7896 1.7896 1.8703 1.8703 1.0783 1.0783 0.5616 0.5616 0.6635 0.6635 0.5608 0.5608 0.1178 0.3587 0.3587 0.3158 0.3158 0.2988 0.2549 0.2443 0.2006 0.1977 0.1668 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53727838 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403569.09257712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81948282 PAW double counting = 61432.30383888 -59807.78401600 entropy T*S EENTRO = -0.02879893 eigenvalues EBANDS = -2381.93356875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.27518347 eV energy without entropy = -411.24638454 energy(sigma->0) = -411.26558382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13727 total energy-change (2. order) :-0.1016996E+01 (-0.2059879E-01) number of electron 674.0000010 magnetization 7.5079639 augmentation part 199.9160157 magnetization 5.0978827 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.276899 electrons x Angstroem Tr[quadrupol] -14387.638408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002243 eV added-field ion interaction -7.313600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55889E+00 rms(broyden)= 0.55888E+00 rms(prec ) = 0.56478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 15.8718 2.1526 1.9365 1.9365 1.7844 1.7844 1.0612 1.0612 0.5614 0.5614 0.6844 0.6844 0.5954 0.5735 0.5735 0.1178 0.3750 0.3236 0.3236 0.3214 0.2843 0.2535 0.2440 0.2006 0.1977 0.1664 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.33646754 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403602.25504672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.73044988 PAW double counting = 61404.34243658 -59780.17596635 entropy T*S EENTRO = -0.01360519 eigenvalues EBANDS = -2343.16009201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29217902 eV energy without entropy = -412.27857384 energy(sigma->0) = -412.28764396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13265 total energy-change (2. order) :-0.8931970E+00 (-0.1724428E-01) number of electron 674.0000010 magnetization 5.4749757 augmentation part 199.9291557 magnetization 4.4041458 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.410912 electrons x Angstroem Tr[quadrupol] -14389.953595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004940 eV added-field ion interaction -23.113274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40577E+00 rms(broyden)= 0.40577E+00 rms(prec ) = 0.42576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 16.6004 2.1372 1.9751 1.9751 1.7533 1.7533 1.0294 1.0294 0.6917 0.6917 0.5612 0.5612 0.6405 0.5585 0.5585 0.1178 0.4093 0.3323 0.3323 0.2992 0.2932 0.2932 0.2559 0.2440 0.2006 0.1977 0.1670 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.53409693 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403630.73967632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.76481032 PAW double counting = 61381.81257664 -59758.17146692 entropy T*S EENTRO = 0.01606390 eigenvalues EBANDS = -2298.30495780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.18537601 eV energy without entropy = -413.20143991 energy(sigma->0) = -413.19073065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) :-0.5077685E+00 (-0.2403203E-02) number of electron 674.0000010 magnetization 4.9241573 augmentation part 199.9506537 magnetization 4.0407241 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.428472 electrons x Angstroem Tr[quadrupol] -14390.151005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005371 eV added-field ion interaction -30.493045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32571E+00 rms(broyden)= 0.32571E+00 rms(prec ) = 0.34869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 17.5317 2.1095 2.1095 2.0882 1.7081 1.7081 1.0051 1.0051 0.8319 0.8319 0.5616 0.5616 0.7172 0.6453 0.6453 0.4788 0.4788 0.1178 0.3501 0.3392 0.3209 0.3209 0.2829 0.2541 0.2436 0.2006 0.1977 0.1666 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.15389538 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403633.55328940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19165157 PAW double counting = 61379.56909750 -59756.18349359 entropy T*S EENTRO = 0.01099163 eigenvalues EBANDS = -2287.78517486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69314454 eV energy without entropy = -413.70413616 energy(sigma->0) = -413.69680841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) :-0.2110118E+00 (-0.1427708E-02) number of electron 674.0000010 magnetization 4.1929134 augmentation part 199.9824651 magnetization 3.4030711 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.422917 electrons x Angstroem Tr[quadrupol] -14389.791494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005233 eV added-field ion interaction -33.883164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28308E+00 rms(broyden)= 0.28308E+00 rms(prec ) = 0.29802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 20.0406 2.3323 2.3323 1.8076 1.5676 1.5676 1.3261 1.3261 1.0223 1.0223 0.5615 0.5615 0.6683 0.6683 0.6440 0.5669 0.5669 0.1178 0.3597 0.3289 0.3235 0.3235 0.2963 0.2728 0.2543 0.2436 0.2006 0.1977 0.1666 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.76391432 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403623.16629445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90731501 PAW double counting = 61395.94396030 -59772.86550431 entropy T*S EENTRO = 0.00779095 eigenvalues EBANDS = -2294.39851538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90415630 eV energy without entropy = -413.91194725 energy(sigma->0) = -413.90675328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11296 total energy-change (2. order) :-0.3322642E+00 (-0.2611747E-02) number of electron 674.0000010 magnetization 3.6178256 augmentation part 200.0394065 magnetization 2.9617888 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.482843 electrons x Angstroem Tr[quadrupol] -14390.062899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006820 eV added-field ion interaction -24.278070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24714E+00 rms(broyden)= 0.24714E+00 rms(prec ) = 0.27056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4017 21.1228 2.3467 2.3467 1.5117 1.5117 1.5840 1.5840 1.5664 1.0344 1.0344 0.5615 0.5615 0.6850 0.6850 0.6021 0.5865 0.5865 0.1178 0.3861 0.3403 0.3403 0.3118 0.3118 0.2845 0.2544 0.2437 0.2006 0.1977 0.2163 0.1666 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.36742014 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403602.95869537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42416898 PAW double counting = 61433.88601007 -59811.48220066 entropy T*S EENTRO = 0.00475293 eigenvalues EBANDS = -2323.38105380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23642046 eV energy without entropy = -414.24117339 energy(sigma->0) = -414.23800477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10566 total energy-change (2. order) :-0.1289903E+00 (-0.1152861E-02) number of electron 674.0000010 magnetization 3.2441512 augmentation part 200.0624171 magnetization 2.7057490 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.443580 electrons x Angstroem Tr[quadrupol] -14389.947706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005756 eV added-field ion interaction -27.597797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20773E+00 rms(broyden)= 0.20773E+00 rms(prec ) = 0.22582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3969 21.5946 2.4314 2.4314 1.7803 1.7803 1.4478 1.4478 1.3645 1.0780 1.0780 0.7119 0.7119 0.5614 0.5614 0.6103 0.6103 0.5555 0.5061 0.1178 0.3527 0.3527 0.3161 0.3161 0.2936 0.2755 0.2539 0.2435 0.2006 0.1977 0.1666 0.1713 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.04875770 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403596.19520875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19107404 PAW double counting = 61447.23829091 -59825.12722054 entropy T*S EENTRO = 0.00342189 eigenvalues EBANDS = -2326.42770322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36541073 eV energy without entropy = -414.36883262 energy(sigma->0) = -414.36655136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) :-0.1503020E+00 (-0.1033315E-02) number of electron 674.0000010 magnetization 3.0948560 augmentation part 200.0853428 magnetization 2.6336324 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.397657 electrons x Angstroem Tr[quadrupol] -14389.597720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004626 eV added-field ion interaction -28.300003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18381E+00 rms(broyden)= 0.18381E+00 rms(prec ) = 0.21162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 21.8794 2.5915 2.5915 1.7948 1.7948 1.4395 1.4395 1.2819 1.1351 1.1351 0.7256 0.7256 0.5614 0.5614 0.6536 0.6536 0.5577 0.5577 0.1178 0.3696 0.3696 0.3227 0.3227 0.3182 0.2878 0.2554 0.2554 0.2439 0.2006 0.1977 0.1666 0.1718 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.34768160 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403585.95100792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93522248 PAW double counting = 61459.76808860 -59837.91233557 entropy T*S EENTRO = 0.00249288 eigenvalues EBANDS = -2335.60903208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51571276 eV energy without entropy = -414.51820564 energy(sigma->0) = -414.51654372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.1586402E+00 (-0.9247591E-03) number of electron 674.0000010 magnetization 2.7601201 augmentation part 200.1076642 magnetization 2.3205264 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.366064 electrons x Angstroem Tr[quadrupol] -14389.029760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003920 eV added-field ion interaction -26.051627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12579E+00 rms(broyden)= 0.12578E+00 rms(prec ) = 0.13267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 22.5885 2.6227 2.6227 1.7510 1.7510 1.4632 1.4632 1.5528 1.1272 1.1272 0.7630 0.7630 0.5615 0.5615 0.6799 0.6799 0.5361 0.5361 0.5035 0.1178 0.3754 0.3296 0.3296 0.3122 0.3122 0.2905 0.2435 0.2536 0.2536 0.2006 0.1977 0.1666 0.1717 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.59676359 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403567.78105607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64542164 PAW double counting = 61473.53982734 -59851.91745410 entropy T*S EENTRO = 0.00180281 eigenvalues EBANDS = -2355.66283545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67435300 eV energy without entropy = -414.67615581 energy(sigma->0) = -414.67495393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.2583839E+00 (-0.3899846E-03) number of electron 674.0000010 magnetization 2.4225271 augmentation part 200.1164640 magnetization 2.0342422 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.338879 electrons x Angstroem Tr[quadrupol] -14388.540903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003360 eV added-field ion interaction -24.116988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10682E+00 rms(broyden)= 0.10682E+00 rms(prec ) = 0.11138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3873 22.8818 2.6943 2.6943 1.8361 1.6878 1.6878 1.4788 1.4788 1.1184 1.1184 0.7942 0.7942 0.5615 0.5615 0.6782 0.6782 0.5724 0.5123 0.5123 0.4736 0.1178 0.3797 0.3267 0.3267 0.3317 0.3142 0.2890 0.2438 0.2533 0.2533 0.2006 0.1977 0.1666 0.1716 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.53196329 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403552.59210225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32181316 PAW double counting = 61467.45320477 -59845.77817503 entropy T*S EENTRO = 0.00107986 eigenvalues EBANDS = -2372.77369794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.93273689 eV energy without entropy = -414.93381675 energy(sigma->0) = -414.93309684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.1127130E+00 (-0.3052804E-03) number of electron 674.0000010 magnetization 1.8663246 augmentation part 200.1224063 magnetization 1.5337752 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.303845 electrons x Angstroem Tr[quadrupol] -14388.101293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002701 eV added-field ion interaction -20.717143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97768E-01 rms(broyden)= 0.97768E-01 rms(prec ) = 0.10593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 23.0758 3.1987 3.1987 2.1082 1.5161 1.5161 1.6033 1.6033 0.9628 0.9628 0.9993 0.9993 0.5615 0.5615 0.6937 0.6937 0.6302 0.6302 0.5916 0.5916 0.1178 0.3771 0.3482 0.3240 0.3240 0.3263 0.2961 0.2825 0.2537 0.2436 0.2480 0.2006 0.1977 0.1666 0.1716 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.93246753 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403537.76967147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15838393 PAW double counting = 61462.27538480 -59840.51764572 entropy T*S EENTRO = 0.00055721 eigenvalues EBANDS = -2391.02810346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04544992 eV energy without entropy = -415.04600713 energy(sigma->0) = -415.04563566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13157 total energy-change (2. order) :-0.1194421E+00 (-0.1608405E-02) number of electron 674.0000010 magnetization 1.4621848 augmentation part 200.1470187 magnetization 1.2193084 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.190619 electrons x Angstroem Tr[quadrupol] -14386.559038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001063 eV added-field ion interaction -11.859567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60880E-01 rms(broyden)= 0.60875E-01 rms(prec ) = 0.65734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 23.3036 3.5783 3.5783 2.2641 1.5325 1.5325 1.5777 1.5777 1.1751 1.1022 1.1022 0.5615 0.5615 0.7519 0.7501 0.7501 0.7144 0.7144 0.5463 0.5463 0.1178 0.4225 0.4225 0.3363 0.3363 0.3160 0.3160 0.2909 0.2780 0.2536 0.2436 0.2464 0.2006 0.1977 0.1666 0.1716 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.79168079 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403493.09386431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87869898 PAW double counting = 61474.48487701 -59852.77373397 entropy T*S EENTRO = -0.00085759 eigenvalues EBANDS = -2444.35487022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16489207 eV energy without entropy = -415.16403447 energy(sigma->0) = -415.16460620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12343 total energy-change (2. order) :-0.7739641E-01 (-0.8758705E-03) number of electron 674.0000010 magnetization 0.8316521 augmentation part 200.1662835 magnetization 0.6511852 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.104636 electrons x Angstroem Tr[quadrupol] -14385.263592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction -5.261238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49126E-01 rms(broyden)= 0.49121E-01 rms(prec ) = 0.51473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 23.6561 3.7622 3.7622 2.4855 1.5358 1.5358 1.4760 1.4760 1.4144 1.2068 1.2068 0.7759 0.7759 0.5615 0.5615 0.7332 0.7332 0.7482 0.5460 0.5460 0.5261 0.1178 0.3738 0.3738 0.3329 0.3329 0.3156 0.3156 0.2910 0.2006 0.1977 0.2714 0.2537 0.2437 0.2457 0.1666 0.1716 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.39075223 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403458.08183189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69992659 PAW double counting = 61486.36065579 -59864.69098739 entropy T*S EENTRO = -0.00114329 eigenvalues EBANDS = -2485.82283776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.24228847 eV energy without entropy = -415.24114519 energy(sigma->0) = -415.24190738 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12328 total energy-change (2. order) :-0.7982092E-01 (-0.9472806E-03) number of electron 674.0000010 magnetization 0.3730100 augmentation part 200.1866059 magnetization 0.2895526 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.021237 electrons x Angstroem Tr[quadrupol] -14383.750754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -0.814371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38453E-01 rms(broyden)= 0.38449E-01 rms(prec ) = 0.40216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 24.0598 5.1581 2.7904 2.7904 2.0586 1.5341 1.5341 1.4426 1.4426 1.0989 1.0989 0.8556 0.8556 0.7701 0.7701 0.5615 0.5615 0.6562 0.6562 0.5469 0.5469 0.4886 0.4207 0.1178 0.3400 0.3400 0.3184 0.3184 0.2930 0.2853 0.2006 0.1977 0.2648 0.2538 0.2435 0.2457 0.1666 0.1716 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83792639 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403421.29326566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53124981 PAW double counting = 61494.49918943 -59872.82798723 entropy T*S EENTRO = -0.00129410 eigenvalues EBANDS = -2526.97110528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.32210939 eV energy without entropy = -415.32081530 energy(sigma->0) = -415.32167803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11694 total energy-change (2. order) :-0.5908897E-01 (-0.5791065E-03) number of electron 674.0000010 magnetization 0.0717515 augmentation part 200.1966742 magnetization 0.0540435 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.011068 electrons x Angstroem Tr[quadrupol] -14382.664796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.853717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46017E-01 rms(broyden)= 0.46015E-01 rms(prec ) = 0.53725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 24.3020 6.1654 2.7274 2.7274 2.4749 1.5328 1.5328 1.4805 1.4805 1.0243 1.0243 0.9583 0.9583 0.8200 0.8200 0.5615 0.5615 0.6632 0.6632 0.5466 0.5299 0.5299 0.1178 0.4042 0.3739 0.3311 0.3311 0.3148 0.3148 0.2947 0.2792 0.2006 0.1977 0.2537 0.2484 0.2428 0.2428 0.1666 0.1716 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50602389 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403398.37992949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42613022 PAW double counting = 61501.39630357 -59879.75091566 entropy T*S EENTRO = -0.00141069 eigenvalues EBANDS = -2551.48057746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38119836 eV energy without entropy = -415.37978768 energy(sigma->0) = -415.38072813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11175 total energy-change (2. order) :-0.3447800E-01 (-0.3212008E-03) number of electron 674.0000010 magnetization -0.0689009 augmentation part 200.1952706 magnetization -0.0420434 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.036601 electrons x Angstroem Tr[quadrupol] -14382.210581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 1.840374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36406E-01 rms(broyden)= 0.36406E-01 rms(prec ) = 0.39605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 24.4928 6.9346 2.8467 2.8467 2.4779 1.5324 1.5324 1.4989 1.4989 1.0517 1.0517 1.0272 1.0272 0.7982 0.7982 0.5615 0.5615 0.6750 0.6750 0.5502 0.5502 0.5515 0.4467 0.1178 0.4064 0.3391 0.3391 0.3176 0.3176 0.2917 0.2917 0.2651 0.2537 0.2438 0.2454 0.1977 0.2006 0.1666 0.1716 0.1682 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49264570 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403389.78758751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38335640 PAW double counting = 61506.13437929 -59884.51314266 entropy T*S EENTRO = -0.00132852 eigenvalues EBANDS = -2561.02717631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41567636 eV energy without entropy = -415.41434784 energy(sigma->0) = -415.41523352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10820 total energy-change (2. order) :-0.3865317E-01 (-0.1458334E-03) number of electron 674.0000010 magnetization -0.1832484 augmentation part 200.1910976 magnetization -0.1338281 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.032065 electrons x Angstroem Tr[quadrupol] -14382.092130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.229611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29701E-01 rms(broyden)= 0.29701E-01 rms(prec ) = 0.31850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 24.7381 7.8472 3.0360 3.0360 2.3648 1.5327 1.5327 1.5127 1.5127 1.0705 1.0705 1.1147 1.1147 0.7947 0.7947 0.5615 0.5615 0.6980 0.6980 0.5510 0.5510 0.5679 0.5679 0.1178 0.4013 0.3618 0.3290 0.3290 0.3206 0.3206 0.2940 0.2796 0.2006 0.1977 0.2527 0.2527 0.2435 0.2453 0.1666 0.1716 0.1682 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88189182 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403388.57135929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34902385 PAW double counting = 61507.87455299 -59886.27097627 entropy T*S EENTRO = -0.00131892 eigenvalues EBANDS = -2561.61932096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45432953 eV energy without entropy = -415.45301061 energy(sigma->0) = -415.45388989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11466 total energy-change (2. order) :-0.4224864E-01 (-0.1997214E-03) number of electron 674.0000010 magnetization -0.2376510 augmentation part 200.1844663 magnetization -0.1669529 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.014398 electrons x Angstroem Tr[quadrupol] -14382.062161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.466206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22524E-01 rms(broyden)= 0.22524E-01 rms(prec ) = 0.23811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 24.9099 8.3199 3.2264 3.2264 2.1771 1.5332 1.5332 1.4886 1.4886 1.4613 1.0874 1.0874 1.1491 0.8146 0.8146 0.5615 0.5615 0.6728 0.6728 0.6739 0.6739 0.5608 0.5608 0.5090 0.1178 0.4024 0.3269 0.3269 0.3305 0.3385 0.3082 0.2950 0.2762 0.2006 0.1977 0.2538 0.2486 0.2433 0.2437 0.1716 0.1682 0.1666 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11851059 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403389.76704948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31949735 PAW double counting = 61507.07075194 -59885.47610271 entropy T*S EENTRO = -0.00128821 eigenvalues EBANDS = -2559.66407491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.49657817 eV energy without entropy = -415.49528996 energy(sigma->0) = -415.49614876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11407 total energy-change (2. order) :-0.3608112E-01 (-0.1326364E-03) number of electron 674.0000010 magnetization -0.2351098 augmentation part 200.1794646 magnetization -0.1515691 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.004935 electrons x Angstroem Tr[quadrupol] -14382.110394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.159802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18945E-01 rms(broyden)= 0.18945E-01 rms(prec ) = 0.20127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 24.9615 8.9521 3.3939 3.3939 2.1058 2.1058 1.5336 1.5336 1.4567 1.4567 1.1510 1.0701 1.0701 0.8420 0.8420 0.5615 0.5615 0.7553 0.7553 0.6863 0.6863 0.5467 0.5467 0.5316 0.1178 0.3989 0.3860 0.3366 0.3366 0.3208 0.3208 0.2991 0.2991 0.2759 0.2006 0.1977 0.2537 0.2479 0.2429 0.2441 0.1716 0.1666 0.1682 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49250818 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403392.62152983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29768235 PAW double counting = 61503.40067017 -59881.79759283 entropy T*S EENTRO = -0.00123388 eigenvalues EBANDS = -2556.20634071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53265929 eV energy without entropy = -415.53142541 energy(sigma->0) = -415.53224799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11985 total energy-change (2. order) :-0.5491792E-01 (-0.1705839E-03) number of electron 674.0000010 magnetization -0.1820764 augmentation part 200.1739345 magnetization -0.1006059 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.023928 electrons x Angstroem Tr[quadrupol] -14382.124710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.774794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15329E-01 rms(broyden)= 0.15328E-01 rms(prec ) = 0.17413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 24.8242 9.3653 2.7428 2.2470 2.0755 2.0755 1.5056 1.5056 1.0852 1.0852 1.1318 1.1318 0.9326 0.7584 0.7584 0.7048 0.7048 0.5625 0.5625 0.5234 0.4235 0.1077 0.3494 0.3494 0.3515 0.3282 0.3282 0.1703 0.1677 0.1677 0.1668 0.2002 0.1973 0.2966 0.2966 0.2766 0.2531 0.2433 0.2464 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87750070 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403395.21274312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25845634 PAW double counting = 61499.27524776 -59877.65499965 entropy T*S EENTRO = -0.00130764 eigenvalues EBANDS = -2553.03290886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58757721 eV energy without entropy = -415.58626957 energy(sigma->0) = -415.58714133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.3000052E-01 (-0.6430681E-04) number of electron 674.0000010 magnetization -0.1107615 augmentation part 200.1684637 magnetization -0.0480960 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.039752 electrons x Angstroem Tr[quadrupol] -14382.232924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.405753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11673E-01 rms(broyden)= 0.11672E-01 rms(prec ) = 0.12506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 24.7809 10.1111 2.6884 2.3867 2.3867 2.1534 1.4937 1.4937 1.2713 1.2713 1.0503 0.9678 0.9678 0.7829 0.7829 0.7122 0.7122 0.5609 0.5609 0.5793 0.1046 0.4238 0.4064 0.3521 0.3521 0.3482 0.1705 0.1672 0.1672 0.1675 0.1974 0.2002 0.3187 0.3116 0.2959 0.2769 0.2807 0.2531 0.2431 0.2464 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.24651128 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403399.36492280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24844358 PAW double counting = 61496.30261902 -59874.65473949 entropy T*S EENTRO = -0.00130213 eigenvalues EBANDS = -2548.29736445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61757773 eV energy without entropy = -415.61627560 energy(sigma->0) = -415.61714369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.4103555E-01 (-0.5943445E-04) number of electron 674.0000010 magnetization -0.0250623 augmentation part 200.1660735 magnetization 0.0146268 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.044828 electrons x Angstroem Tr[quadrupol] -14382.129146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -3.056525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70241E-02 rms(broyden)= 0.70235E-02 rms(prec ) = 0.75926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5507 24.7118 10.8301 2.6830 2.5403 2.5403 2.1052 1.4643 1.4643 1.4175 1.4175 1.3806 0.9661 0.8152 0.8152 0.7295 0.7295 0.6992 0.6992 0.5778 0.5778 0.5268 0.0984 0.4223 0.3529 0.3529 0.3611 0.3421 0.1708 0.1668 0.1668 0.1680 0.1974 0.2002 0.3181 0.3089 0.2955 0.2771 0.2530 0.2431 0.2499 0.2469 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59572724 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403400.16705746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21331145 PAW double counting = 61495.19748935 -59873.54352318 entropy T*S EENTRO = -0.00149963 eigenvalues EBANDS = -2545.85623829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.65861328 eV energy without entropy = -415.65711365 energy(sigma->0) = -415.65811341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10855 total energy-change (2. order) :-0.1824150E-01 (-0.2584337E-04) number of electron 674.0000010 magnetization 0.0254693 augmentation part 200.1658069 magnetization 0.0399752 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.051519 electrons x Angstroem Tr[quadrupol] -14382.097239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -3.973903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68270E-02 rms(broyden)= 0.68266E-02 rms(prec ) = 0.93237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 24.6249 11.3736 2.7590 2.7590 2.2462 2.2462 1.4698 1.4698 1.6270 1.4688 1.4688 1.0140 0.8352 0.8352 0.7475 0.7475 0.7229 0.7229 0.5842 0.5842 0.5445 0.4844 0.1003 0.4218 0.3521 0.3521 0.3568 0.1708 0.1670 0.1670 0.1676 0.1975 0.2001 0.3154 0.3154 0.3149 0.2945 0.2774 0.2531 0.2497 0.2469 0.2432 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.67832995 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403400.94020103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19991181 PAW double counting = 61494.66354353 -59873.00538024 entropy T*S EENTRO = -0.00156517 eigenvalues EBANDS = -2544.17467089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67685479 eV energy without entropy = -415.67528961 energy(sigma->0) = -415.67633306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9636 total energy-change (2. order) :-0.6515160E-02 (-0.1182902E-04) number of electron 674.0000010 magnetization 0.0265981 augmentation part 200.1660349 magnetization 0.0261496 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.057826 electrons x Angstroem Tr[quadrupol] -14382.128549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -4.460326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62121E-02 rms(broyden)= 0.62119E-02 rms(prec ) = 0.88068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5676 24.5133 11.9828 3.5397 2.7397 2.2558 2.2558 1.4831 1.4831 1.8277 1.3744 1.3744 1.1050 0.8419 0.8419 0.8938 0.7529 0.7529 0.7011 0.6582 0.6582 0.5933 0.5933 0.1025 0.4246 0.3807 0.3520 0.3520 0.1707 0.1672 0.1672 0.1671 0.1976 0.2001 0.3360 0.3146 0.3146 0.2971 0.2971 0.2778 0.2531 0.2487 0.2459 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.19188731 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403402.12572149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19703976 PAW double counting = 61494.31561383 -59872.65723076 entropy T*S EENTRO = -0.00157095 eigenvalues EBANDS = -2542.50656489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68336995 eV energy without entropy = -415.68179900 energy(sigma->0) = -415.68284630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9068 total energy-change (2. order) :-0.3214968E-02 (-0.8522375E-05) number of electron 674.0000010 magnetization 0.0617800 augmentation part 200.1662448 magnetization 0.0580569 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.065474 electrons x Angstroem Tr[quadrupol] -14382.226871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction -4.464234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34460E-02 rms(broyden)= 0.34456E-02 rms(prec ) = 0.43805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 15.2043 9.6833 3.6480 2.4695 1.9541 1.4336 1.4336 1.5976 1.5976 1.2355 1.2355 0.9283 0.8068 0.8068 0.6893 0.6893 0.7196 0.5727 0.5727 0.5247 0.0858 0.3939 0.3650 0.3489 0.1653 0.1671 0.1701 0.1701 0.1975 0.3249 0.3159 0.2979 0.2940 0.2813 0.2717 0.2307 0.2483 0.2473 0.2419 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.18795140 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403403.81127067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19640381 PAW double counting = 61493.66002322 -59872.00231235 entropy T*S EENTRO = -0.00155832 eigenvalues EBANDS = -2540.81899925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68658491 eV energy without entropy = -415.68502660 energy(sigma->0) = -415.68606548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7471 total energy-change (2. order) : 0.1371844E-02 (-0.3098040E-05) number of electron 674.0000010 magnetization 0.0153410 augmentation part 200.1670825 magnetization 0.0040122 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.066157 electrons x Angstroem Tr[quadrupol] -14382.276712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction -4.116025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32314E-02 rms(broyden)= 0.32312E-02 rms(prec ) = 0.37077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 15.3854 9.8011 4.0022 2.3323 2.2304 1.3824 1.3824 1.5259 1.5259 1.3298 1.3298 1.0647 0.8466 0.8466 0.6768 0.6768 0.7108 0.5902 0.5902 0.5438 0.0796 0.4193 0.3852 0.3599 0.1653 0.1701 0.1701 0.1671 0.1972 0.3317 0.3153 0.3153 0.2301 0.2938 0.2823 0.2823 0.2705 0.2416 0.2474 0.2483 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.53615825 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403404.46035599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20069616 PAW double counting = 61494.16657724 -59872.51085534 entropy T*S EENTRO = -0.00152349 eigenvalues EBANDS = -2540.51908715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68521307 eV energy without entropy = -415.68368958 energy(sigma->0) = -415.68470524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7161 total energy-change (2. order) :-0.1148933E-02 (-0.2135226E-05) number of electron 674.0000010 magnetization 0.0044438 augmentation part 200.1674346 magnetization 0.0018957 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.069708 electrons x Angstroem Tr[quadrupol] -14382.320522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -4.128975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27975E-02 rms(broyden)= 0.27973E-02 rms(prec ) = 0.38702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 15.3867 10.0099 4.0683 2.3335 1.3809 1.3809 1.9020 1.8647 1.3960 1.3960 1.5409 1.2282 0.7725 0.7725 0.7964 0.7964 0.6539 0.6539 0.6051 0.6051 0.5711 0.0747 0.3895 0.3638 0.3638 0.1710 0.1653 0.1688 0.1670 0.1974 0.3268 0.3201 0.3026 0.2291 0.2913 0.2817 0.2730 0.2612 0.2410 0.2477 0.2477 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52319333 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403405.11540644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19945765 PAW double counting = 61493.83219997 -59872.17768420 entropy T*S EENTRO = -0.00152556 eigenvalues EBANDS = -2539.84977400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68636200 eV energy without entropy = -415.68483644 energy(sigma->0) = -415.68585348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6722 total energy-change (2. order) :-0.5149727E-03 (-0.1033221E-05) number of electron 674.0000010 magnetization 0.0003498 augmentation part 200.1672773 magnetization 0.0003365 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.071228 electrons x Angstroem Tr[quadrupol] -14382.339628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction -4.218976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23287E-02 rms(broyden)= 0.23285E-02 rms(prec ) = 0.33015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 15.5885 10.0477 4.1317 2.3402 1.9977 1.9977 1.3735 1.3735 1.4684 1.4684 1.4868 1.3556 0.8426 0.8426 0.7641 0.7641 0.7290 0.7290 0.6203 0.6203 0.5657 0.0787 0.4038 0.3874 0.3616 0.1653 0.1707 0.1691 0.1671 0.1969 0.3358 0.3267 0.3209 0.2973 0.2898 0.2282 0.2785 0.2603 0.2603 0.2390 0.2481 0.2470 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.43318617 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403405.53830708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19969886 PAW double counting = 61493.85622103 -59872.20165380 entropy T*S EENTRO = -0.00152698 eigenvalues EBANDS = -2539.33767245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68687698 eV energy without entropy = -415.68535000 energy(sigma->0) = -415.68636798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6797 total energy-change (2. order) :-0.5313202E-03 (-0.9806664E-06) number of electron 674.0000010 magnetization -0.0071704 augmentation part 200.1671306 magnetization -0.0059204 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.072690 electrons x Angstroem Tr[quadrupol] -14382.360539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction -4.305616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14969E-02 rms(broyden)= 0.14966E-02 rms(prec ) = 0.21131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 15.7920 10.1738 4.4084 2.2740 2.2740 1.8760 1.8760 1.3844 1.3844 1.4296 1.4296 1.4423 0.8835 0.8835 0.7416 0.7416 0.7672 0.7672 0.6321 0.5976 0.5976 0.5541 0.0914 0.3891 0.3688 0.3651 0.1966 0.1654 0.1698 0.1697 0.1675 0.3276 0.3209 0.3091 0.2274 0.2921 0.2880 0.2764 0.2631 0.2534 0.2401 0.2430 0.2465 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.34654058 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403406.00534065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20000576 PAW double counting = 61493.89443610 -59872.23932514 entropy T*S EENTRO = -0.00152519 eigenvalues EBANDS = -2538.78537701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68740830 eV energy without entropy = -415.68588311 energy(sigma->0) = -415.68689990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) :-0.5399715E-03 (-0.1228189E-05) number of electron 674.0000010 magnetization -0.0043962 augmentation part 200.1672139 magnetization -0.0018712 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.074816 electrons x Angstroem Tr[quadrupol] -14382.389389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction -4.431557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93950E-03 rms(broyden)= 0.93894E-03 rms(prec ) = 0.11876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 13.5539 9.1837 4.1144 2.1886 2.1886 2.1949 1.6265 1.6265 1.5091 1.1469 1.1469 0.8470 0.8470 0.8300 0.8300 0.7847 0.6179 0.6179 0.5639 0.0927 0.3863 0.3863 0.3863 0.1651 0.1673 0.1691 0.1706 0.3294 0.3294 0.3027 0.2243 0.2908 0.2804 0.2804 0.2584 0.2584 0.2551 0.2487 0.2472 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.22058989 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403406.62158840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20030482 PAW double counting = 61493.77910438 -59872.12342322 entropy T*S EENTRO = -0.00151995 eigenvalues EBANDS = -2538.04459304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68794827 eV energy without entropy = -415.68642831 energy(sigma->0) = -415.68744162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4909 total energy-change (2. order) :-0.2096973E-03 (-0.3554331E-06) number of electron 674.0000010 magnetization 0.0018076 augmentation part 200.1671346 magnetization 0.0034241 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.075918 electrons x Angstroem Tr[quadrupol] -14382.405203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000169 eV added-field ion interaction -4.496780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46720E-03 rms(broyden)= 0.46614E-03 rms(prec ) = 0.58048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 13.7330 10.0418 4.1121 2.4117 2.4117 2.1940 1.6030 1.6030 1.4788 1.2372 1.2372 0.8639 0.8639 0.8401 0.8401 0.7867 0.6405 0.6405 0.5836 0.5475 0.0930 0.3836 0.3836 0.3766 0.1651 0.1673 0.1692 0.1706 0.3325 0.3162 0.2985 0.2242 0.2896 0.2809 0.2554 0.2554 0.2652 0.2524 0.2435 0.2487 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15536188 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403406.99191968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20085933 PAW double counting = 61493.76098319 -59872.10507007 entropy T*S EENTRO = -0.00152083 eigenvalues EBANDS = -2537.61002904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68815796 eV energy without entropy = -415.68663714 energy(sigma->0) = -415.68765102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4284 total energy-change (2. order) :-0.1322533E-03 (-0.1766256E-06) number of electron 674.0000010 magnetization -0.0008245 augmentation part 200.1670462 magnetization -0.0006574 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.076569 electrons x Angstroem Tr[quadrupol] -14382.402781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction -4.763824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27502E-03 rms(broyden)= 0.27325E-03 rms(prec ) = 0.32604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 13.8797 9.9080 4.1022 2.4751 2.4751 2.1896 1.6022 1.6022 1.4885 1.3409 1.3409 0.8856 0.8856 0.8272 0.8272 0.7613 0.7613 0.6433 0.6433 0.5722 0.0918 0.3923 0.3923 0.3790 0.3546 0.1650 0.1674 0.1708 0.1690 0.3330 0.3159 0.2211 0.3010 0.2924 0.2755 0.2768 0.2487 0.2487 0.2442 0.2459 0.2516 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.88831589 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.22123605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20126701 PAW double counting = 61493.74992842 -59872.09381853 entropy T*S EENTRO = -0.00152425 eigenvalues EBANDS = -2537.11439995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68829022 eV energy without entropy = -415.68676596 energy(sigma->0) = -415.68778213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4068 total energy-change (2. order) :-0.1438968E-03 (-0.1250110E-06) number of electron 674.0000010 magnetization -0.0032757 augmentation part 200.1671013 magnetization -0.0027312 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.077245 electrons x Angstroem Tr[quadrupol] -14382.400510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000175 eV added-field ion interaction -5.036334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22704E-03 rms(broyden)= 0.22491E-03 rms(prec ) = 0.26611E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 13.8560 9.8493 4.1724 2.5634 2.5634 2.1788 1.6152 1.6152 1.5347 1.3202 1.3202 0.8929 0.8929 0.9319 0.8920 0.8920 0.8078 0.6438 0.6438 0.6083 0.5348 0.0811 0.3894 0.3894 0.3785 0.1651 0.1709 0.1674 0.1687 0.3328 0.3255 0.3151 0.2197 0.2976 0.2889 0.2774 0.2671 0.2479 0.2479 0.2517 0.2442 0.2459 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.61580249 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.41061343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20121040 PAW double counting = 61493.67200174 -59872.01607949 entropy T*S EENTRO = -0.00152412 eigenvalues EBANDS = -2536.65240897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68843411 eV energy without entropy = -415.68691000 energy(sigma->0) = -415.68792607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4776 total energy-change (2. order) :-0.1044344E-03 (-0.1481087E-06) number of electron 674.0000010 magnetization -0.0038314 augmentation part 200.1672263 magnetization -0.0028461 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.076474 electrons x Angstroem Tr[quadrupol] -14382.559134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -2.019869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11094E-02 rms(broyden)= 0.11090E-02 rms(prec ) = 0.16235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 13.8919 9.8731 4.1752 2.5813 2.5813 2.1866 1.6139 1.6139 1.5335 1.3215 1.3215 1.2376 0.8604 0.8604 0.8983 0.8983 0.7599 0.6602 0.6602 0.0385 0.6042 0.5356 0.5356 0.3822 0.3822 0.3784 0.1713 0.1653 0.1662 0.1681 0.3367 0.3209 0.3078 0.2198 0.2970 0.2890 0.2776 0.2433 0.2433 0.2630 0.2450 0.2450 0.2507 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63227093 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.55530452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20108737 PAW double counting = 61493.59772821 -59871.94200441 entropy T*S EENTRO = -0.00151930 eigenvalues EBANDS = -2539.52397408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68853855 eV energy without entropy = -415.68701925 energy(sigma->0) = -415.68803211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2465 total energy-change (2. order) :-0.1056111E-04 (-0.8754866E-08) number of electron 674.0000010 magnetization -0.0026483 augmentation part 200.1672224 magnetization -0.0015065 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.076244 electrons x Angstroem Tr[quadrupol] -14382.628927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000170 eV added-field ion interaction -0.648891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89273E-03 rms(broyden)= 0.89219E-03 rms(prec ) = 0.13055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 11.3868 5.7619 4.1819 2.5035 2.5035 1.8579 1.8579 1.4281 1.4281 1.2308 0.8971 0.8971 0.6899 0.6899 0.8473 0.7371 0.7371 0.6099 0.0524 0.5079 0.5079 0.4446 0.4004 0.3775 0.1716 0.1666 0.1680 0.3435 0.2008 0.3139 0.2437 0.2437 0.2953 0.2953 0.2804 0.2866 0.2407 0.2530 0.2463 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00325026 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.55413492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20104471 PAW double counting = 61493.60572787 -59871.95001806 entropy T*S EENTRO = -0.00151983 eigenvalues EBANDS = -2540.89607638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68854911 eV energy without entropy = -415.68702928 energy(sigma->0) = -415.68804250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2311 total energy-change (2. order) :-0.1454980E-04 (-0.4224168E-08) number of electron 674.0000010 magnetization -0.0028164 augmentation part 200.1671881 magnetization -0.0019702 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.076564 electrons x Angstroem Tr[quadrupol] -14382.652715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -0.194741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26812E-03 rms(broyden)= 0.26626E-03 rms(prec ) = 0.35568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 11.4191 5.4217 4.5047 3.1338 2.4539 1.7699 1.7699 1.5402 1.5402 1.2320 1.0318 0.8849 0.8849 0.7025 0.7025 0.7361 0.7361 0.0328 0.6231 0.5580 0.5410 0.4617 0.4053 0.3780 0.1716 0.1664 0.1681 0.2015 0.3493 0.3422 0.3139 0.2496 0.2496 0.2948 0.2908 0.2834 0.2699 0.2408 0.2467 0.2476 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45739822 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.56638956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20108135 PAW double counting = 61493.61882683 -59871.96308195 entropy T*S EENTRO = -0.00152240 eigenvalues EBANDS = -2541.33805339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68856366 eV energy without entropy = -415.68704126 energy(sigma->0) = -415.68805619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3611 total energy-change (2. order) :-0.4013281E-04 (-0.6396475E-07) number of electron 674.0000010 magnetization -0.0005093 augmentation part 200.1671464 magnetization 0.0003038 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.077463 electrons x Angstroem Tr[quadrupol] -14382.669017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 0.034092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80535E-03 rms(broyden)= 0.80470E-03 rms(prec ) = 0.11789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1693 11.4165 5.9026 4.4427 3.4169 2.4027 1.8212 1.8212 1.5338 1.5338 1.1149 1.1149 0.9154 0.9154 0.6918 0.6918 0.7694 0.7694 0.6992 0.0207 0.6041 0.5294 0.5294 0.4476 0.4001 0.3751 0.3436 0.1717 0.1663 0.1681 0.1975 0.2016 0.3167 0.3045 0.2915 0.2836 0.2836 0.2582 0.2582 0.2404 0.2478 0.2478 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68622791 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.62744041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20107336 PAW double counting = 61493.62191456 -59871.96619445 entropy T*S EENTRO = -0.00152396 eigenvalues EBANDS = -2541.50583804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68860379 eV energy without entropy = -415.68707983 energy(sigma->0) = -415.68809581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2685 total energy-change (2. order) :-0.1552059E-04 (-0.1890152E-07) number of electron 674.0000010 magnetization -0.0006316 augmentation part 200.1671273 magnetization -0.0003533 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.077699 electrons x Angstroem Tr[quadrupol] -14382.672234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 0.034196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60641E-03 rms(broyden)= 0.60562E-03 rms(prec ) = 0.90071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 11.4170 5.3379 5.3379 3.6230 2.3636 1.8088 1.8088 1.8724 1.4815 1.0792 1.0438 1.0438 0.9150 0.9150 0.6965 0.6965 0.7561 0.6963 0.0241 0.5922 0.5922 0.5294 0.5294 0.4197 0.3920 0.3607 0.1715 0.1664 0.1680 0.3439 0.1907 0.2017 0.3162 0.3047 0.2915 0.2840 0.2840 0.2371 0.2568 0.2568 0.2471 0.2471 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68633048 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.68154650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20117881 PAW double counting = 61493.63538883 -59871.97963941 entropy T*S EENTRO = -0.00152464 eigenvalues EBANDS = -2541.45198413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68861931 eV energy without entropy = -415.68709467 energy(sigma->0) = -415.68811110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2523 total energy-change (2. order) :-0.1284747E-04 (-0.1101809E-07) number of electron 674.0000010 magnetization -0.0005038 augmentation part 200.1671335 magnetization -0.0002251 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.078019 electrons x Angstroem Tr[quadrupol] -14382.664377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction -0.198441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47350E-03 rms(broyden)= 0.47248E-03 rms(prec ) = 0.70053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1773 11.4194 5.4353 5.4353 3.7975 2.3772 1.9977 1.8217 1.8217 1.4342 1.2426 1.0970 0.8868 0.8868 0.9566 0.7342 0.7342 0.0234 0.7560 0.7627 0.6883 0.6277 0.5677 0.5677 0.4066 0.3934 0.3750 0.3750 0.1662 0.1679 0.1715 0.1817 0.3424 0.2019 0.3175 0.3003 0.2886 0.2815 0.2815 0.2369 0.2369 0.2545 0.2545 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.45369141 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.73897181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20123785 PAW double counting = 61493.62795189 -59871.97223132 entropy T*S EENTRO = -0.00152390 eigenvalues EBANDS = -2541.16196353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68863216 eV energy without entropy = -415.68710826 energy(sigma->0) = -415.68812419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2462 total energy-change (2. order) :-0.1015871E-04 (-0.1114132E-07) number of electron 674.0000010 magnetization 0.0002219 augmentation part 200.1671291 magnetization 0.0004582 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.078301 electrons x Angstroem Tr[quadrupol] -14382.655102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -0.432780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41476E-03 rms(broyden)= 0.41360E-03 rms(prec ) = 0.61210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 10.7467 4.4351 4.0346 3.3415 2.1938 2.1938 1.8559 1.3513 1.3513 0.9766 0.9766 1.0084 0.8515 0.7650 0.7650 0.0225 0.6177 0.5196 0.5196 0.5642 0.5642 0.1662 0.1681 0.1736 0.1853 0.3731 0.3731 0.3752 0.3594 0.3412 0.2273 0.2996 0.2996 0.2772 0.2772 0.2858 0.2453 0.2453 0.2483 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21935165 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.77496440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20129546 PAW double counting = 61493.62240333 -59871.96663002 entropy T*S EENTRO = -0.00152346 eigenvalues EBANDS = -2540.89175213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68864232 eV energy without entropy = -415.68711886 energy(sigma->0) = -415.68813450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2549 total energy-change (2. order) :-0.6771115E-05 (-0.1369809E-07) number of electron 674.0000010 magnetization 0.0002219 augmentation part 200.1671291 magnetization 0.0004582 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.078564 electrons x Angstroem Tr[quadrupol] -14382.645647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction -0.668638 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.98349284 Ewald energy TEWEN = 353501.95254394 -Hartree energ DENC = -403407.81062085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20135438 PAW double counting = 61493.61649756 -59871.96072847 entropy T*S EENTRO = -0.00152398 eigenvalues EBANDS = -2540.62029782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.68864909 eV energy without entropy = -415.68712511 energy(sigma->0) = -415.68814110 -------------------------------------------------------------------------------------------------------- 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 -73.8769 2 -73.8684 3 -73.8691 4 -73.8787 5 -73.8773 6 -73.8795 7 -73.8739 8 -73.8821 9 -73.8863 10 -73.8673 11 -73.8781 12 -73.8659 13 -73.8820 14 -73.8759 15 -73.8813 16 -73.8709 17 -74.3902 18 -74.4046 19 -74.3867 20 -74.3915 21 -74.3880 22 -74.4011 23 -74.3891 24 -74.4066 25 -74.3929 26 -74.3900 27 -74.3946 28 -74.3897 29 -74.4019 30 -74.3971 31 -74.3980 32 -74.4016 33 -74.4169 34 -74.3910 35 -74.4171 36 -74.3959 37 -74.3896 38 -74.3816 39 -74.3918 40 -74.3925 41 -74.3970 42 -74.3936 43 -74.3970 44 -74.3893 45 -74.3845 46 -74.3929 47 -74.4181 48 -74.3828 49 -73.8901 50 -73.8628 51 -73.9085 52 -73.8777 53 -73.9383 54 -73.8480 55 -73.8873 56 -73.8780 57 -73.8764 58 -73.8759 59 -73.8774 60 -73.8860 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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) -37.75695 E6 (eV) : -19.9707 E8 (eV) : -17.7863 % E8 : 47.11 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 389038.81688388441.66562************ -378.82098 -189.23932 4.54315 Hartree399271.99371398809.46161************ -263.85588 -178.76006 42.06106 E(xc) -2990.39285 -2990.72113 -3009.20587 -0.49219 -0.17169 -0.18721 Local ************************806483.15785 625.21419 366.27062 -55.42186 n-local 309.12064 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0.418E-04 -.136E-04 0.380E-02 ----------------------------------------------------------------------------------------------- -.749E+02 -.489E+02 -.136E+01 0.199E-12 -.142E-12 -.209E-10 0.749E+02 0.489E+02 0.225E+01 0.166E-03 -.211E-03 -.889E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00199 6.36570 0.01901 0.001357 -0.002250 -0.008399 9.61872 8.76643 0.01651 0.000951 -0.000741 -0.005695 8.23226 6.36661 0.01765 0.001494 -0.000089 -0.009055 6.84445 8.76681 0.02559 0.001475 -0.001951 -0.005053 12.38739 3.96439 0.02013 0.001182 0.000380 -0.006071 11.00376 1.56226 0.03061 0.000689 0.000154 -0.002594 9.61777 3.96420 0.02097 0.001594 -0.000640 -0.008290 2.68852 1.56547 0.02056 0.002805 -0.002713 -0.003930 15.16039 8.76620 0.03115 0.002158 -0.000694 -0.004270 13.77228 6.36730 0.01633 0.002501 -0.001763 -0.004291 12.38745 8.76584 0.02346 0.003093 -0.000882 -0.001680 5.45916 6.36629 0.01535 0.002936 0.000347 -0.006782 8.23099 1.56258 0.02617 0.002048 -0.000291 -0.004405 6.84661 3.96368 0.01921 0.001497 -0.000785 -0.010944 5.46000 1.56299 0.02462 -0.000059 -0.001564 -0.009604 4.07333 3.96415 0.01458 0.001514 -0.000000 -0.009448 12.38789 7.16079 2.31667 0.002164 0.001080 -0.006918 11.00351 4.75742 2.31526 -0.001872 0.001711 -0.005518 9.61830 7.16382 2.31273 0.002684 0.000582 -0.017879 13.77430 4.76009 2.30712 0.002628 0.000614 -0.007231 11.00349 9.56100 2.32281 0.000602 0.002510 -0.007432 4.07663 2.36158 2.31702 -0.000119 -0.001171 -0.008239 8.23400 9.56565 2.31333 -0.001142 -0.000304 -0.000793 12.39245 2.35828 2.32197 0.001265 -0.002990 -0.014384 8.23133 4.76033 2.31055 -0.001969 0.000624 -0.016140 6.84366 7.16091 2.31328 -0.000686 -0.003569 -0.013351 5.45850 4.75936 2.30555 -0.002417 -0.000013 -0.012806 15.16041 7.15892 2.31654 0.000862 0.000887 -0.005443 9.61872 2.35618 2.32114 -0.000651 0.000327 -0.006399 13.77365 9.56042 2.32602 0.001286 0.000919 -0.005151 6.84567 2.35912 2.31997 -0.002729 -0.003545 -0.016117 16.54712 9.55484 2.33413 -0.000436 0.001074 -0.006575 5.46060 3.15202 4.56948 -0.015087 -0.008784 -0.034455 4.06895 5.55310 4.55390 -0.004769 -0.001328 -0.008498 2.68349 3.15241 4.57245 -0.005962 -0.001797 -0.016739 12.38397 5.55085 4.56663 0.000068 0.001870 -0.010513 6.84637 0.75628 4.58507 0.000418 -0.002456 -0.010416 11.00226 7.95702 4.57856 0.003552 -0.000957 -0.010499 4.07263 0.75803 4.58010 0.001310 0.003176 -0.012061 13.77354 7.96150 4.57622 0.000515 -0.000079 -0.005917 9.62095 5.55303 4.56297 0.004695 0.002204 -0.030626 8.23846 3.15146 4.56869 0.001621 -0.003400 -0.020803 6.84451 5.55488 4.55503 -0.010109 0.004176 -0.025366 11.00446 3.14709 4.57718 0.006835 -0.003242 -0.021379 8.23090 7.97097 4.55973 0.001418 0.003048 -0.024743 1.29967 0.75451 4.58442 -0.003829 0.003133 -0.009362 5.45916 7.94969 4.59016 -0.003399 0.003465 -0.008164 9.61806 0.75244 4.58918 0.000422 0.000291 -0.010255 6.84541 3.93650 6.83512 -0.007058 -0.007494 -0.050842 5.45631 1.54391 6.88228 -0.005360 -0.011012 -0.011239 4.05349 3.93702 6.83703 -0.005598 -0.004621 -0.008839 8.23081 1.54797 6.88622 0.000956 0.005600 0.005056 5.45332 6.34748 6.84911 -0.007244 -0.003776 -0.000670 15.15342 8.75378 6.89030 -0.003366 0.001413 -0.009534 13.75278 6.35846 6.84091 -0.006232 -0.002976 -0.003606 12.38378 8.75565 6.88406 -0.002478 -0.002399 -0.009284 2.67983 1.54458 6.88185 -0.002126 -0.001742 -0.012782 12.37806 3.94953 6.87468 0.007538 -0.001087 -0.011340 10.99821 1.54875 6.88877 0.006071 -0.001000 -0.016070 9.62436 3.94692 6.86557 -0.034698 -0.006057 0.053571 9.61558 8.75590 6.87715 0.010398 0.016767 -0.008334 8.24524 6.37435 6.81476 -0.007947 0.018784 -0.098887 6.84631 8.75536 6.88212 -0.009794 0.011098 -0.007148 11.00002 6.35319 6.87408 0.007543 0.002388 -0.006167 8.30109 3.81999 9.51314 -1.413119 1.760461 0.680703 8.24574 5.41292 8.77140 1.334772 1.304807 -1.039467 5.54179 4.88496 9.59614 0.173859 0.003939 0.089428 4.70016 6.18679 9.58167 -0.097793 0.146506 0.161146 7.66779 5.05694 9.45159 0.216759 -3.429151 0.946591 4.72913 5.28330 9.22442 -0.122588 0.046221 -0.038505 8.49662 3.24055 10.90906 -0.128818 0.789415 -0.539493 6.39970 4.40532 11.53000 -0.372637 -0.052688 0.461883 7.83738 4.51335 11.42052 0.464556 -0.567963 -0.015485 ----------------------------------------------------------------------------------- total drift: -0.000145 0.000237 -0.006260 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.4455942309 eV energy without entropy= -453.4440702487 energy(sigma->0) = -453.44508624 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 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 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.366 0.273 7.197 7.835 31 0.366 0.274 7.197 7.836 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.195 7.836 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.274 7.201 7.841 46 0.365 0.273 7.198 7.836 47 0.366 0.274 7.192 7.832 48 0.365 0.273 7.198 7.836 49 0.371 0.215 7.218 7.804 50 0.375 0.214 7.205 7.793 51 0.367 0.213 7.211 7.791 52 0.375 0.215 7.203 7.792 53 0.363 0.216 7.207 7.786 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.203 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.377 0.218 7.208 7.804 61 0.376 0.216 7.202 7.794 62 0.383 0.226 7.219 7.828 63 0.374 0.214 7.205 7.793 64 0.375 0.216 7.203 7.794 65 0.758 0.354 0.154 1.265 66 1.203 0.745 0.373 2.321 67 1.161 0.647 0.353 2.161 68 1.181 0.633 0.355 2.169 69 0.153 0.626 0.000 0.779 70 0.147 0.640 0.000 0.787 71 0.154 0.622 0.000 0.776 72 0.154 0.626 0.000 0.781 73 0.527 0.679 0.100 1.306 -------------------------------------------------- tot 29.13 21.19 462.19 512.51 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): 6112.237 User time (sec): 4764.727 System time (sec): 1347.510 Elapsed time (sec): 6121.225 Maximum memory used (kb): 219084. Average memory used (kb): N/A Minor page faults: 219767 Major page faults: 0 Voluntary context switches: 3310