vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.21 22:46:22 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 0.660 0.663 0.001- 3 2.77 7 2.77 5 2.77 10 2.77 2 2.77 11 2.77 17 2.80 19 2.80 18 2.81 2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80 19 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.79 18 2.80 24 2.80 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.78 24 2.79 29 2.79 32 2.82 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.78 18 2.79 25 2.80 29 2.81 8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.80 24 2.80 23 2.81 9 0.911 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.78 12 2.78 16 2.78 20 2.79 17 2.80 28 2.81 11 0.660 0.913 0.001- 15 2.77 2 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- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.79 28 2.80 26 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.80 22 2.80 17 0.744 0.746 0.080- 38 2.77 36 2.77 21 2.77 40 2.77 19 2.77 30 2.77 20 2.77 28 2.78 18 2.78 1 2.80 10 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.77 38 2.77 23 2.77 21 2.77 17 2.77 26 2.77 25 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.81 20 0.994 0.496 0.079- 34 2.75 35 2.77 36 2.77 17 2.77 28 2.77 18 2.77 27 2.78 22 2.78 24 2.78 5 2.79 16 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 38 2.77 30 2.77 37 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.78 20 2.78 39 2.78 15 2.79 8 2.80 16 2.80 23 0.244 0.995 0.080- 45 2.76 39 2.76 19 2.77 21 2.77 22 2.77 24 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.81 24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 32 2.77 22 2.77 18 2.78 44 2.78 20 2.78 46 2.78 6 2.79 8 2.80 5 2.80 25 0.494 0.496 0.080- 43 2.75 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77 29 2.78 14 2.80 7 2.80 3 2.80 26 0.244 0.745 0.080- 45 2.76 43 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.495 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 22 2.77 31 2.77 20 2.78 14 2.79 12 2.79 16 2.80 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78 47 2.78 9 2.80 12 2.80 10 2.81 29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 31 2.77 18 2.77 32 2.78 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 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77 32 2.77 9 2.79 11 2.80 13 2.80 31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 29 2.77 37 2.77 21 2.77 27 2.77 25 2.77 22 2.78 13 2.79 14 2.80 15 2.80 32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 24 2.77 23 2.77 30 2.77 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78 42 2.78 49 2.79 35 2.79 50 2.82 34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.82 35 0.076 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 20 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 44 2.77 34 2.77 40 2.79 58 2.82 64 2.82 37 0.578 0.078 0.158- 30 2.76 33 2.76 40 2.76 48 2.77 42 2.77 21 2.77 31 2.77 38 2.78 39 2.78 50 2.80 56 2.81 52 2.81 38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 23 2.76 45 2.76 33 2.76 21 2.77 35 2.77 38 2.77 46 2.78 22 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 48 2.76 28 2.76 37 2.76 17 2.77 38 2.77 55 2.77 47 2.77 34 2.78 36 2.79 56 2.81 54 2.81 41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78 19 2.78 45 2.78 64 2.80 60 2.84 42 0.579 0.328 0.158- 44 2.75 29 2.76 48 2.77 41 2.77 37 2.77 31 2.77 25 2.77 49 2.78 43 2.78 33 2.78 60 2.82 52 2.82 43 0.328 0.577 0.157- 25 2.75 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.79 62 2.79 53 2.80 49 2.81 44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.76 29 2.76 41 2.77 36 2.77 46 2.77 24 2.78 18 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.829 0.158- 26 2.76 46 2.76 23 2.76 39 2.76 19 2.77 38 2.77 47 2.77 62 2.78 41 2.78 43 2.79 61 2.81 63 2.82 46 0.078 0.077 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78 24 2.78 57 2.79 63 2.81 59 2.81 47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.78 28 2.78 32 2.79 63 2.79 54 2.80 48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78 47 2.78 59 2.80 52 2.81 54 2.81 49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81 51 2.81 50 0.412 0.159 0.237- 56 2.76 61 2.76 49 2.76 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 34 2.79 53 2.80 55 2.81 49 2.81 52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81 42 2.82 53 0.162 0.658 0.237- 47 2.78 49 2.78 62 2.79 51 2.80 55 2.80 54 2.80 63 2.80 43 2.80 34 2.82 54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81 40 2.81 55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.80 34 2.80 51 2.81 56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 37 2.81 40 2.81 57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.83 58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82 35 2.82 59 0.911 0.160 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 44 2.81 46 2.81 60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82 41 2.84 61 0.411 0.911 0.237- 50 2.76 62 2.76 56 2.77 57 2.77 64 2.77 63 2.77 38 2.80 45 2.81 39 2.81 62 0.412 0.662 0.236- 66 2.31 64 2.75 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 53 2.79 43 2.79 49 2.80 63 0.161 0.911 0.238- 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81 45 2.82 64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 38 2.81 36 2.82 65 0.585 0.352 0.328- 71 0.96 73 2.08 66 2.10 66 0.452 0.558 0.308- 69 0.97 65 2.10 62 2.31 67 0.241 0.507 0.331- 70 1.01 68 1.56 68 0.108 0.655 0.331- 70 0.97 67 1.56 69 0.431 0.586 0.340- 66 0.97 70 0.154 0.570 0.313- 68 0.97 67 1.01 71 0.603 0.342 0.361- 65 0.96 72 0.341 0.454 0.382- 73 0.462 0.477 0.382- 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660364550 0.662815340 0.000904720 0.410521780 0.912989670 0.000687200 0.410570980 0.663024640 0.001115380 0.160500300 0.912843070 0.001317620 0.910231380 0.412776650 0.000942120 0.910794160 0.162530600 0.001201760 0.660571510 0.412902830 0.001090370 0.160598530 0.162650860 0.000655620 0.910589590 0.912904630 0.001487790 0.910173190 0.663113160 0.000859400 0.660320710 0.912921370 0.000963740 0.160605660 0.662955430 0.001074780 0.660586140 0.162739150 0.001088240 0.410858710 0.412728820 0.001151350 0.410654080 0.162600040 0.000958000 0.160592600 0.412713300 0.000784380 0.743843810 0.745767670 0.079889560 0.743797780 0.495422970 0.080146900 0.493923350 0.746023300 0.079958190 0.993751170 0.495674570 0.079456610 0.494081930 0.995523500 0.080072420 0.244215020 0.245292350 0.079654910 0.244469680 0.995496340 0.079950130 0.994271760 0.244748480 0.079884940 0.494184050 0.495700040 0.080162310 0.244035100 0.745417750 0.080340620 0.244229020 0.495447750 0.079739150 0.994338270 0.745447980 0.080206110 0.744597600 0.245041740 0.080140460 0.743987380 0.995563000 0.080237900 0.494494110 0.245357260 0.080074490 0.994862750 0.994296420 0.080771200 0.328476980 0.327259480 0.157194390 0.077400370 0.577462400 0.156766450 0.076482750 0.327298530 0.156881860 0.827143350 0.577662580 0.157312200 0.578011290 0.078467450 0.157908380 0.577710000 0.828207700 0.157752320 0.327455900 0.078394490 0.157705760 0.827250770 0.828998240 0.157692200 0.578239510 0.577688610 0.157765690 0.579355470 0.327672730 0.157823450 0.327856880 0.577354640 0.157425580 0.827501830 0.327439220 0.158053530 0.327272300 0.829109360 0.157583770 0.077631240 0.077420100 0.157960730 0.078633930 0.826386980 0.158987520 0.828242300 0.077760320 0.158183710 0.413851510 0.407638500 0.236177040 0.411756140 0.159447790 0.237057700 0.160491480 0.406874320 0.234428910 0.661971080 0.160145950 0.237589530 0.162368720 0.658049960 0.236926630 0.910360760 0.910987890 0.237617800 0.908605050 0.661192160 0.235349610 0.660606600 0.911138390 0.237147300 0.160936690 0.159339990 0.236924860 0.910076100 0.410406270 0.236938890 0.911047480 0.160500000 0.237483540 0.661611420 0.410266430 0.238159130 0.411341690 0.910802280 0.237088630 0.411982140 0.661541200 0.235753000 0.161283280 0.911255130 0.237569460 0.660685680 0.660870910 0.237167390 0.585069960 0.351537760 0.328405940 0.452488610 0.557718160 0.307509870 0.241127480 0.507178830 0.331315240 0.108052730 0.654605170 0.331351870 0.430640550 0.585576150 0.339626350 0.154063630 0.569903320 0.313258520 0.602948300 0.342236700 0.360972990 0.340555550 0.453945480 0.382201450 0.461960040 0.477147170 0.381793840 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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 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) 0.66036455 0.66281534 0.00090472 0.41052178 0.91298967 0.00068720 0.41057098 0.66302464 0.00111538 0.16050030 0.91284307 0.00131762 0.91023138 0.41277665 0.00094212 0.91079416 0.16253060 0.00120176 0.66057151 0.41290283 0.00109037 0.16059853 0.16265086 0.00065562 0.91058959 0.91290463 0.00148779 0.91017319 0.66311316 0.00085940 0.66032071 0.91292137 0.00096374 0.16060566 0.66295543 0.00107478 0.66058614 0.16273915 0.00108824 0.41085871 0.41272882 0.00115135 0.41065408 0.16260004 0.00095800 0.16059260 0.41271330 0.00078438 0.74384381 0.74576767 0.07988956 0.74379778 0.49542297 0.08014690 0.49392335 0.74602330 0.07995819 0.99375117 0.49567457 0.07945661 0.49408193 0.99552350 0.08007242 0.24421502 0.24529235 0.07965491 0.24446968 0.99549634 0.07995013 0.99427176 0.24474848 0.07988494 0.49418405 0.49570004 0.08016231 0.24403510 0.74541775 0.08034062 0.24422902 0.49544775 0.07973915 0.99433827 0.74544798 0.08020611 0.74459760 0.24504174 0.08014046 0.74398738 0.99556300 0.08023790 0.49449411 0.24535726 0.08007449 0.99486275 0.99429642 0.08077120 0.32847698 0.32725948 0.15719439 0.07740037 0.57746240 0.15676645 0.07648275 0.32729853 0.15688186 0.82714335 0.57766258 0.15731220 0.57801129 0.07846745 0.15790838 0.57771000 0.82820770 0.15775232 0.32745590 0.07839449 0.15770576 0.82725077 0.82899824 0.15769220 0.57823951 0.57768861 0.15776569 0.57935547 0.32767273 0.15782345 0.32785688 0.57735464 0.15742558 0.82750183 0.32743922 0.15805353 0.32727230 0.82910936 0.15758377 0.07763124 0.07742010 0.15796073 0.07863393 0.82638698 0.15898752 0.82824230 0.07776032 0.15818371 0.41385151 0.40763850 0.23617704 0.41175614 0.15944779 0.23705770 0.16049148 0.40687432 0.23442891 0.66197108 0.16014595 0.23758953 0.16236872 0.65804996 0.23692663 0.91036076 0.91098789 0.23761780 0.90860505 0.66119216 0.23534961 0.66060660 0.91113839 0.23714730 0.16093669 0.15933999 0.23692486 0.91007610 0.41040627 0.23693889 0.91104748 0.16050000 0.23748354 0.66161142 0.41026643 0.23815913 0.41134169 0.91080228 0.23708863 0.41198214 0.66154120 0.23575300 0.16128328 0.91125513 0.23756946 0.66068568 0.66087091 0.23716739 0.58506996 0.35153776 0.32840594 0.45248861 0.55771816 0.30750987 0.24112748 0.50717883 0.33131524 0.10805273 0.65460517 0.33135187 0.43064055 0.58557615 0.33962635 0.15406363 0.56990332 0.31325852 0.60294830 0.34223670 0.36097299 0.34055555 0.45394548 0.38220145 0.46196004 0.47714717 0.38179384 position of ions in cartesian coordinates (Angst): 10.99567788 6.36404547 0.02628430 9.61252502 8.76610336 0.01996482 8.22740211 6.36605508 0.03240448 6.83974952 8.76469577 0.03828004 12.37984941 3.96328994 0.02737086 10.99886270 1.56054344 0.03491403 9.61259519 3.96450147 0.03167788 2.68218638 1.56169812 0.01904734 15.15625477 8.76528684 0.04322389 13.76693193 6.36690500 0.02496764 12.38164184 8.76544757 0.02799897 5.45567826 6.36539055 0.03122495 8.22598781 1.56254584 0.03161600 6.84309005 3.96283070 0.03344950 5.45424522 1.56121017 0.02783221 4.06832900 3.96268169 0.02278813 12.38104599 7.16051527 2.32098446 10.99276260 4.75682158 2.32846080 9.61162023 7.16296971 2.32297832 13.76536525 4.75923732 2.30840621 10.99647001 9.55855491 2.32629698 4.06735281 2.35518338 2.31416731 8.22889372 9.55829414 2.32274416 12.38014102 2.34996139 2.32085023 8.22685638 4.75948187 2.32890850 6.83777768 7.15715550 2.33408884 5.45423172 4.75705950 2.31661468 15.15648052 7.15744576 2.33018100 9.61365456 2.35277713 2.32827371 13.76736540 9.55893417 2.33110457 6.84253156 2.35580661 2.32635712 16.54177399 9.54677306 2.34659822 5.45593723 3.14219374 4.56687627 4.05926339 5.54452613 4.55444358 2.66231919 3.14256868 4.55779652 12.37269757 5.54644817 4.57029893 6.84333294 0.75340806 4.58761940 10.99613936 7.95206620 4.58308548 4.06504625 0.75270753 4.58173280 13.76715493 7.95965660 4.58133885 9.61327020 5.54669810 4.58347391 8.23969247 3.14616158 4.58515198 6.83545199 5.54349147 4.57359290 10.98957159 3.14391952 4.59183636 8.22456025 7.96072353 4.57818870 1.28986407 0.74335189 4.58914029 5.45284045 7.93458450 4.61897102 9.61369887 0.74661853 4.59561840 6.84805299 3.91395581 6.86151280 5.44898931 1.53094373 6.88709810 4.03483980 3.90661851 6.81072541 8.22696722 1.53764713 6.90254904 5.44803191 6.31829051 6.88329020 15.14309241 8.74688319 6.90337035 13.73889715 6.34846045 6.83747396 12.37492762 8.74832823 6.88970119 2.66758188 1.52990868 6.88323878 12.36498776 3.94053065 6.88364638 10.99041470 1.54104656 6.89946978 9.60950982 3.93918798 6.91909730 9.60948959 8.74510105 6.88799669 8.23482413 6.35181177 6.84919342 6.83962768 8.74944911 6.90196596 10.98845937 6.34537596 6.89028486 8.43534302 3.37530252 9.54098485 8.10837754 5.35495110 8.93390361 5.48487590 4.86969589 9.62550704 4.82674001 6.28521523 9.62657123 8.02057965 5.62243060 9.86696483 4.86731782 5.47194735 9.10091576 8.58199841 3.28599806 10.48713622 6.29212848 4.35857395 11.10387420 7.76674515 4.58134582 11.09203215 -------------------------------------------------------------------------------------------------------- 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 4602 (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 : 9008 total energy-change (2. order) : 0.4227368E+04 (-0.2539300E+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 236, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14315.082203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007299 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963697 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -405125.12846147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10075688 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00381417 eigenvalues EBANDS = 2471.21521919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.36842575 eV energy without entropy = 4227.36461158 energy(sigma->0) = 4227.36715436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4332314E+04 (-0.3929831E+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 236, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14315.082203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007299 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963697 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -405125.12846147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10075688 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00178028 eigenvalues EBANDS = -1861.09361853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.94600642 eV energy without entropy = -104.94422614 energy(sigma->0) = -104.94541299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3215355E+03 (-0.3010116E+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 236, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14315.082203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007299 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963697 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -405125.12846147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10075688 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00540827 eigenvalues EBANDS = -2182.63626079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.48146013 eV energy without entropy = -426.48686840 energy(sigma->0) = -426.48326289 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.8447498E+01 (-0.8342078E+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 236, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14315.082203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007299 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963697 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -405125.12846147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10075688 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00921056 eigenvalues EBANDS = -2191.08756065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92895770 eV energy without entropy = -434.93816827 energy(sigma->0) = -434.93202789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.2814731E+00 (-0.2806313E+00) number of electron 674.0000010 magnetization 69.7828264 augmentation part 188.7328383 magnetization 54.6635480 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem Tr[quadrupol] -14315.082203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99106E+01 rms(broyden)= 0.99102E+01 rms(prec ) = 0.99782E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963697 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -405125.12846147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.10075688 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00927900 eigenvalues EBANDS = -2191.36910220 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.21043081 eV energy without entropy = -435.21970981 energy(sigma->0) = -435.21352381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.5745009E+02 (-0.1149588E+02) number of electron 674.0000011 magnetization 66.5079791 augmentation part 198.5329088 magnetization 48.0378004 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.116894 electrons x Angstroem Tr[quadrupol] -14305.988205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction 0.638179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67694E+01 rms(broyden)= 0.67693E+01 rms(prec ) = 0.69756E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 1.0544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.29011701 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404397.90021848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.69012562 PAW double counting = 52049.38834761 -50340.51026888 entropy T*S EENTRO = 0.00092048 eigenvalues EBANDS = -2780.38489700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.76033735 eV energy without entropy = -377.76125783 energy(sigma->0) = -377.76064418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10036 total energy-change (2. order) :-0.1383604E+03 (-0.1753732E+02) number of electron 674.0000010 magnetization 63.6109726 augmentation part 194.0486437 magnetization 52.4016016 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.954147 electrons x Angstroem Tr[quadrupol] -14327.108912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.111718 eV added-field ion interaction -39.820902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92910E+01 rms(broyden)= 0.92908E+01 rms(prec ) = 0.10652E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 1.3714 0.3383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.71971772 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -405185.52852403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.50193344 PAW double counting = 57086.45274113 -55423.01198104 entropy T*S EENTRO = 0.01367288 eigenvalues EBANDS = -2030.93386678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -516.12077038 eV energy without entropy = -516.13444326 energy(sigma->0) = -516.12532801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10101 total energy-change (2. order) : 0.8235269E+02 (-0.7485562E+01) number of electron 674.0000011 magnetization 62.1290683 augmentation part 199.6772125 magnetization 49.4829415 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.745496 electrons x Angstroem Tr[quadrupol] -14318.544362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.089135 eV added-field ion interaction 14.737382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60175E+01 rms(broyden)= 0.60172E+01 rms(prec ) = 0.75877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8201 1.6798 0.5172 0.2633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.30058498 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404674.49102096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.53868070 PAW double counting = 60085.30332525 -58455.14155290 entropy T*S EENTRO = 0.00405880 eigenvalues EBANDS = -2484.94768989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.76807772 eV energy without entropy = -433.77213652 energy(sigma->0) = -433.76943066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) :-0.2993907E+02 (-0.4438019E+01) number of electron 674.0000010 magnetization 59.7931835 augmentation part 199.6094971 magnetization 47.0078885 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.314799 electrons x Angstroem Tr[quadrupol] -14310.113365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.156760 eV added-field ion interaction -19.544061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73760E+01 rms(broyden)= 0.73758E+01 rms(prec ) = 0.10279E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 2.1466 0.7258 0.3032 0.1250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.95151701 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404454.28617868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.33379229 PAW double counting = 60971.44829466 -59349.73429464 entropy T*S EENTRO = 0.00491571 eigenvalues EBANDS = -2692.09073205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.70714939 eV energy without entropy = -463.71206510 energy(sigma->0) = -463.70878796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10514 total energy-change (2. order) : 0.6541139E+02 (-0.4672994E+01) number of electron 674.0000011 magnetization 57.8974908 augmentation part 201.5511060 magnetization 39.1354192 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 1.299619 electrons x Angstroem Tr[quadrupol] -14318.427261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049413 eV added-field ion interaction 22.605568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45930E+01 rms(broyden)= 0.45927E+01 rms(prec ) = 0.53864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7511 2.3114 0.7471 0.3205 0.2709 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.20849308 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404626.18602511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12295629 PAW double counting = 62062.56353837 -60450.58644262 entropy T*S EENTRO = 0.00509112 eigenvalues EBANDS = -2490.08890429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.29575688 eV energy without entropy = -398.30084799 energy(sigma->0) = -398.29745392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9600 total energy-change (2. order) : 0.2217979E+02 (-0.8134795E+00) number of electron 674.0000011 magnetization 56.9610611 augmentation part 201.4585504 magnetization 41.3903643 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.309679 electrons x Angstroem Tr[quadrupol] -14318.661500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002806 eV added-field ion interaction 4.462587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24526E+01 rms(broyden)= 0.24525E+01 rms(prec ) = 0.26808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 1.9882 0.7898 0.7898 0.2941 0.2941 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.11211914 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404678.54056499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.81276661 PAW double counting = 62636.06879086 -61027.74664212 entropy T*S EENTRO = 0.01105691 eigenvalues EBANDS = -2393.49903104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.11596832 eV energy without entropy = -376.12702523 energy(sigma->0) = -376.11965395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.7823570E+00 (-0.6721774E+00) number of electron 674.0000011 magnetization 55.9057455 augmentation part 201.1879375 magnetization 39.8347417 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.197156 electrons x Angstroem Tr[quadrupol] -14316.861099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001137 eV added-field ion interaction 2.841090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17953E+01 rms(broyden)= 0.17952E+01 rms(prec ) = 0.20742E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6840 1.9500 0.8155 0.8155 0.5466 0.2766 0.2766 0.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49229017 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404649.72885264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.04757622 PAW double counting = 61814.44945669 -60195.06572861 entropy T*S EENTRO = -0.00299469 eigenvalues EBANDS = -2431.19089479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.33361135 eV energy without entropy = -375.33061666 energy(sigma->0) = -375.33261312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10064 total energy-change (2. order) :-0.1783810E+01 (-0.2262377E+00) number of electron 674.0000011 magnetization 54.3358113 augmentation part 200.9608225 magnetization 38.4920142 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.034283 electrons x Angstroem Tr[quadrupol] -14317.216083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.494031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13338E+01 rms(broyden)= 0.13337E+01 rms(prec ) = 0.14132E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6754 2.0013 0.8935 0.8935 0.7128 0.2876 0.2876 0.1073 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14633403 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404670.45475457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.40224599 PAW double counting = 61833.66973041 -60213.65317861 entropy T*S EENTRO = -0.00573162 eigenvalues EBANDS = -2407.88760314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.11742121 eV energy without entropy = -377.11168959 energy(sigma->0) = -377.11551067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) :-0.2928613E+01 (-0.1093345E+00) number of electron 674.0000011 magnetization 52.0659273 augmentation part 200.8079622 magnetization 35.5197069 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.152486 electrons x Angstroem Tr[quadrupol] -14317.981549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000680 eV added-field ion interaction -2.197379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11670E+01 rms(broyden)= 0.11669E+01 rms(prec ) = 0.13179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6614 2.0086 1.0135 1.0135 0.6598 0.1073 0.3562 0.2823 0.2823 0.2293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45427803 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404707.64794017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.99227463 PAW double counting = 61984.64162177 -60365.49394980 entropy T*S EENTRO = -0.00716283 eigenvalues EBANDS = -2367.65069187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.04603395 eV energy without entropy = -380.03887111 energy(sigma->0) = -380.04364633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10906 total energy-change (2. order) :-0.5871060E+01 (-0.1693334E+00) number of electron 674.0000011 magnetization 49.5869759 augmentation part 200.5668226 magnetization 33.3175064 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.208872 electrons x Angstroem Tr[quadrupol] -14318.936613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001276 eV added-field ion interaction -4.256323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11785E+01 rms(broyden)= 0.11785E+01 rms(prec ) = 0.14347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7086 1.9598 1.2262 1.2262 0.6661 0.5623 0.5623 0.2823 0.2823 0.1073 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39473823 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404751.33371868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12604986 PAW double counting = 61949.73893929 -60329.02613563 entropy T*S EENTRO = 0.00336901 eigenvalues EBANDS = -2326.48587241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.91709403 eV energy without entropy = -385.92046304 energy(sigma->0) = -385.91821704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.4657613E+01 (-0.2121080E+00) number of electron 674.0000011 magnetization 46.7859439 augmentation part 200.2345536 magnetization 31.6359268 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.126875 electrons x Angstroem Tr[quadrupol] -14319.838110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000471 eV added-field ion interaction -2.206864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88426E+00 rms(broyden)= 0.88423E+00 rms(prec ) = 0.98026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7339 1.8464 1.4819 1.4819 0.9561 0.5800 0.5800 0.1073 0.2839 0.2839 0.2645 0.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.44500270 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404784.59382697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.32411865 PAW double counting = 61815.36999473 -60192.27972970 entropy T*S EENTRO = 0.00696793 eigenvalues EBANDS = -2299.51277104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.57470741 eV energy without entropy = -390.58167534 energy(sigma->0) = -390.57703005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.4338383E+01 (-0.1034207E+00) number of electron 674.0000011 magnetization 45.4406640 augmentation part 200.0972149 magnetization 30.7976556 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.036127 electrons x Angstroem Tr[quadrupol] -14320.723953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -0.305023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67667E+00 rms(broyden)= 0.67664E+00 rms(prec ) = 0.69116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7133 1.8243 1.5328 1.5328 0.9533 0.5409 0.5409 0.5046 0.1073 0.2822 0.2822 0.2530 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34727679 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404810.29094962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.21128129 PAW double counting = 61745.29023466 -60121.05733499 entropy T*S EENTRO = 0.00057784 eigenvalues EBANDS = -2278.07971292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.91309065 eV energy without entropy = -394.91366849 energy(sigma->0) = -394.91328326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) :-0.1562659E+01 (-0.2648719E-01) number of electron 674.0000011 magnetization 41.9741034 augmentation part 200.0781881 magnetization 27.6919896 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.031319 electrons x Angstroem Tr[quadrupol] -14321.016201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.015904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63198E+00 rms(broyden)= 0.63198E+00 rms(prec ) = 0.64732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7492 2.0733 2.0733 1.0392 0.7836 0.7836 0.7726 0.7726 0.1073 0.2828 0.2828 0.3161 0.2463 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66821336 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404815.19785118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.10212844 PAW double counting = 61737.22736555 -60113.01110580 entropy T*S EENTRO = -0.00343360 eigenvalues EBANDS = -2273.92660271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.47574965 eV energy without entropy = -396.47231605 energy(sigma->0) = -396.47460511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11653 total energy-change (2. order) :-0.3189682E+01 (-0.8952888E-01) number of electron 674.0000011 magnetization 39.2607401 augmentation part 200.1266419 magnetization 26.1910705 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.092281 electrons x Angstroem Tr[quadrupol] -14321.174990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction -2.706472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61910E+00 rms(broyden)= 0.61909E+00 rms(prec ) = 0.64382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7605 2.4354 2.1652 0.9832 0.9832 0.7820 0.7668 0.7668 0.1073 0.3746 0.2831 0.2831 0.2783 0.2056 0.2328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.94561684 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404817.66751799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.00116531 PAW double counting = 61706.05814284 -60081.94615041 entropy T*S EENTRO = -0.01242190 eigenvalues EBANDS = -2269.70980289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.66543192 eV energy without entropy = -399.65301001 energy(sigma->0) = -399.66129128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11497 total energy-change (2. order) :-0.1964991E+01 (-0.5968009E-01) number of electron 674.0000011 magnetization 37.1381426 augmentation part 200.1576362 magnetization 25.1574837 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.133615 electrons x Angstroem Tr[quadrupol] -14321.265716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000522 eV added-field ion interaction -5.912041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55750E+00 rms(broyden)= 0.55749E+00 rms(prec ) = 0.58241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7419 2.5332 2.1864 1.0430 1.0430 0.8240 0.8240 0.6083 0.1073 0.3621 0.3621 0.2829 0.2829 0.2527 0.2036 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.73977456 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404816.44514946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.72463914 PAW double counting = 61670.88184352 -60046.66070379 entropy T*S EENTRO = -0.01917850 eigenvalues EBANDS = -2268.51718431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.63042253 eV energy without entropy = -401.61124403 energy(sigma->0) = -401.62402970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11235 total energy-change (2. order) :-0.1830244E+01 (-0.3510535E-01) number of electron 674.0000011 magnetization 33.4063081 augmentation part 200.1550932 magnetization 22.3739012 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.139805 electrons x Angstroem Tr[quadrupol] -14321.328227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000572 eV added-field ion interaction -6.603020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51259E+00 rms(broyden)= 0.51258E+00 rms(prec ) = 0.52697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7860 2.8056 2.0660 1.2188 1.2188 0.9179 0.9179 0.6291 0.5751 0.5751 0.1073 0.2828 0.2828 0.3222 0.2484 0.2062 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.04874548 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404813.71757647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.31834854 PAW double counting = 61646.99430049 -60022.67526241 entropy T*S EENTRO = -0.02096707 eigenvalues EBANDS = -2271.07379172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.46066686 eV energy without entropy = -403.43969979 energy(sigma->0) = -403.45367783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12444 total energy-change (2. order) :-0.3033396E+01 (-0.8588689E-01) number of electron 674.0000011 magnetization 24.8471345 augmentation part 200.0991865 magnetization 15.1744012 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.124404 electrons x Angstroem Tr[quadrupol] -14321.581451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000453 eV added-field ion interaction -5.875651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44959E+00 rms(broyden)= 0.44958E+00 rms(prec ) = 0.45618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 5.0981 2.0007 1.6018 1.6018 0.9545 0.9545 0.7136 0.6058 0.6058 0.1073 0.3992 0.2828 0.2828 0.3158 0.2477 0.2060 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.77623347 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404810.49516894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.82874596 PAW double counting = 61637.15758946 -60013.12016302 entropy T*S EENTRO = -0.00746978 eigenvalues EBANDS = -2275.29936678 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.49406333 eV energy without entropy = -406.48659354 energy(sigma->0) = -406.49157340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14439 total energy-change (2. order) :-0.4272067E+01 (-0.2835551E+00) number of electron 674.0000011 magnetization 23.1559449 augmentation part 200.0256193 magnetization 17.3651384 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.086577 electrons x Angstroem Tr[quadrupol] -14322.044190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction -3.314112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57938E+00 rms(broyden)= 0.57935E+00 rms(prec ) = 0.60943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 5.6633 2.0663 1.6479 1.6479 0.9600 0.9600 0.7130 0.6148 0.6148 0.4290 0.1073 0.2827 0.2827 0.3220 0.2474 0.2060 0.2013 0.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33800626 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404794.54731143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28309526 PAW double counting = 61585.79463710 -59962.46166384 entropy T*S EENTRO = -0.02688894 eigenvalues EBANDS = -2293.81154086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76613014 eV energy without entropy = -410.73924120 energy(sigma->0) = -410.75716716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.1710786E+01 (-0.1521314E-01) number of electron 674.0000011 magnetization 22.8852977 augmentation part 199.9982142 magnetization 17.9543572 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.102290 electrons x Angstroem Tr[quadrupol] -14321.896247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction -3.915607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54858E+00 rms(broyden)= 0.54857E+00 rms(prec ) = 0.56268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 5.6364 2.0589 1.6417 1.6417 0.9588 0.9588 0.7163 0.6134 0.6134 0.4329 0.1073 0.2827 0.2827 0.3224 0.2474 0.2062 0.2021 0.1805 0.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73642425 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404786.43046013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61394851 PAW double counting = 61556.50239767 -59933.25243273 entropy T*S EENTRO = -0.02473072 eigenvalues EBANDS = -2301.28759911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.47691596 eV energy without entropy = -412.45218524 energy(sigma->0) = -412.46867239 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.3473175E+00 (-0.1916797E-02) number of electron 674.0000011 magnetization 23.0453745 augmentation part 200.0032004 magnetization 18.2648212 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104616 electrons x Angstroem Tr[quadrupol] -14321.841220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000320 eV added-field ion interaction -4.004636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54967E+00 rms(broyden)= 0.54967E+00 rms(prec ) = 0.56279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8883 5.5815 2.0248 1.6256 1.6256 0.9557 0.9557 0.5614 0.7218 0.6120 0.6120 0.4478 0.3251 0.2826 0.2826 0.1073 0.2471 0.2062 0.2022 0.1944 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64738161 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404784.53666366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26608919 PAW double counting = 61551.58615532 -59928.35111277 entropy T*S EENTRO = -0.02372276 eigenvalues EBANDS = -2303.07789667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82423344 eV energy without entropy = -412.80051068 energy(sigma->0) = -412.81632585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10910 total energy-change (2. order) : 0.7013237E-01 (-0.3438464E-03) number of electron 674.0000011 magnetization 24.1814253 augmentation part 200.0026794 magnetization 19.3107959 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.104876 electrons x Angstroem Tr[quadrupol] -14321.857779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction -4.014585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54773E+00 rms(broyden)= 0.54773E+00 rms(prec ) = 0.56097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 5.5144 2.0451 1.4013 1.5949 1.5949 0.9488 0.9488 0.7381 0.6079 0.6079 0.4363 0.1073 0.3262 0.2826 0.2826 0.2808 0.2808 0.2471 0.2060 0.2005 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.63743128 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404785.62208903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33507614 PAW double counting = 61554.75469936 -59931.52172340 entropy T*S EENTRO = -0.02440262 eigenvalues EBANDS = -2301.97862911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.75410107 eV energy without entropy = -412.72969845 energy(sigma->0) = -412.74596686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) : 0.3292538E+00 (-0.1992913E-02) number of electron 674.0000011 magnetization 28.2156174 augmentation part 200.0099728 magnetization 22.6678107 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.107935 electrons x Angstroem Tr[quadrupol] -14321.954549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction -4.131699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52846E+00 rms(broyden)= 0.52846E+00 rms(prec ) = 0.54187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9840 5.6796 3.2995 2.1353 1.5588 1.5588 0.9377 0.9377 0.7468 0.6024 0.6024 0.5671 0.5671 0.3951 0.1073 0.2828 0.2828 0.3173 0.2501 0.2424 0.2058 0.1997 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52029748 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404791.27744787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.67537445 PAW double counting = 61565.06804486 -59941.78310380 entropy T*S EENTRO = -0.02777677 eigenvalues EBANDS = -2296.26577190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42484725 eV energy without entropy = -412.39707048 energy(sigma->0) = -412.41558832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15302 total energy-change (2. order) : 0.4820624E+00 (-0.1352999E-01) number of electron 674.0000011 magnetization 33.4616837 augmentation part 200.0651455 magnetization 25.4266686 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.123768 electrons x Angstroem Tr[quadrupol] -14322.079595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000448 eV added-field ion interaction -4.737775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48028E+00 rms(broyden)= 0.48026E+00 rms(prec ) = 0.49582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 6.4667 6.0709 2.1695 1.5761 1.5761 0.9621 0.9621 0.7398 0.7398 0.6590 0.6168 0.6168 0.4716 0.1073 0.2828 0.2828 0.3335 0.2975 0.2557 0.2447 0.2058 0.1998 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91411476 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404799.87869278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49805332 PAW double counting = 61551.99587225 -59928.46143826 entropy T*S EENTRO = -0.01392980 eigenvalues EBANDS = -2287.66230060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.94278481 eV energy without entropy = -411.92885501 energy(sigma->0) = -411.93814155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16462 total energy-change (2. order) : 0.1302990E-01 (-0.2500663E-01) number of electron 674.0000011 magnetization 35.3169147 augmentation part 200.0765040 magnetization 25.5754204 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.145912 electrons x Angstroem Tr[quadrupol] -14322.114127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000623 eV added-field ion interaction -5.585443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65735E+00 rms(broyden)= 0.65734E+00 rms(prec ) = 0.67222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0967 6.7834 6.0205 2.1679 1.5782 1.5782 0.9654 0.9654 0.7441 0.7441 0.6535 0.6164 0.6164 0.4735 0.1073 0.2828 0.2828 0.3335 0.2973 0.2563 0.2448 0.2058 0.1998 0.1704 0.0332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06627150 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404803.82099842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.13319068 PAW double counting = 61574.73271236 -59951.50358183 entropy T*S EENTRO = -0.00968752 eigenvalues EBANDS = -2283.19319799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92975492 eV energy without entropy = -411.92006739 energy(sigma->0) = -411.92652574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11486 total energy-change (2. order) : 0.6874322E-01 (-0.1498503E-02) number of electron 674.0000011 magnetization 22.1831017 augmentation part 200.0693859 magnetization 12.0791568 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.151396 electrons x Angstroem Tr[quadrupol] -14322.193569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000671 eV added-field ion interaction -5.795344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72604E+00 rms(broyden)= 0.72604E+00 rms(prec ) = 0.73692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0327 8.1782 2.1953 1.8572 1.8572 1.6089 1.6089 0.9646 0.9646 0.7821 0.7821 0.6029 0.6029 0.6099 0.5679 0.1073 0.3549 0.2828 0.2828 0.3087 0.2564 0.2448 0.2058 0.1997 0.2210 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.85632364 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404808.30810459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.33609214 PAW double counting = 61596.97644541 -59973.88563782 entropy T*S EENTRO = -0.00401279 eigenvalues EBANDS = -2278.49765398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86101169 eV energy without entropy = -411.85699891 energy(sigma->0) = -411.85967410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17411 total energy-change (2. order) :-0.1244454E+01 (-0.8166027E-01) number of electron 674.0000011 magnetization 16.3776792 augmentation part 200.0945781 magnetization 10.6042415 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.105112 electrons x Angstroem Tr[quadrupol] -14321.311916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000323 eV added-field ion interaction -4.023635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59206E+00 rms(broyden)= 0.59203E+00 rms(prec ) = 0.62349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 10.6807 2.2299 2.2299 2.2074 1.6765 1.6765 0.9961 0.9961 0.8627 0.8627 0.5946 0.5946 0.5412 0.5412 0.4202 0.1073 0.2828 0.2828 0.3219 0.3002 0.2511 0.2431 0.1706 0.2058 0.1993 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62837949 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404759.73660152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51086465 PAW double counting = 61433.68743000 -59809.95622634 entropy T*S EENTRO = -0.02641814 eigenvalues EBANDS = -2328.87842967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10546523 eV energy without entropy = -413.07904708 energy(sigma->0) = -413.09665918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16149 total energy-change (2. order) :-0.3054170E+00 (-0.2213850E-01) number of electron 674.0000011 magnetization 8.0359446 augmentation part 200.0762810 magnetization 4.8099581 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.068544 electrons x Angstroem Tr[quadrupol] -14320.533805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -2.010297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57031E+00 rms(broyden)= 0.57029E+00 rms(prec ) = 0.59251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 15.2941 2.3245 2.3245 2.2091 1.6903 1.6903 1.0740 1.0740 0.8367 0.8367 0.5938 0.5938 0.5670 0.5343 0.5343 0.1073 0.3633 0.2828 0.2828 0.3146 0.2706 0.2537 0.2433 0.2058 0.1998 0.1706 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.64190360 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404725.12866507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89884754 PAW double counting = 61395.55824848 -59772.13551606 entropy T*S EENTRO = -0.01529219 eigenvalues EBANDS = -2364.89594486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.41088226 eV energy without entropy = -413.39559007 energy(sigma->0) = -413.40578486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16235 total energy-change (2. order) :-0.8804352E+00 (-0.2590735E-01) number of electron 674.0000011 magnetization 4.9740108 augmentation part 200.1128105 magnetization 3.7081824 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.022085 electrons x Angstroem Tr[quadrupol] -14319.620826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.384150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34916E+00 rms(broyden)= 0.34914E+00 rms(prec ) = 0.37229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 16.3347 2.3415 2.3415 2.1941 1.6603 1.6603 1.1032 1.1032 0.7922 0.7922 0.6136 0.6136 0.5369 0.5369 0.5653 0.1073 0.3709 0.2828 0.2828 0.3157 0.2619 0.2619 0.2444 0.2060 0.1992 0.2020 0.1705 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26817338 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404682.32374359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66232347 PAW double counting = 61371.66853173 -59748.79204589 entropy T*S EENTRO = 0.01512526 eigenvalues EBANDS = -2408.45521811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29131745 eV energy without entropy = -414.30644271 energy(sigma->0) = -414.29635920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13163 total energy-change (2. order) :-0.8477928E+00 (-0.3499980E-02) number of electron 674.0000011 magnetization 4.9007915 augmentation part 200.1456684 magnetization 4.0760317 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.012663 electrons x Angstroem Tr[quadrupol] -14319.226445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.258037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27023E+00 rms(broyden)= 0.27023E+00 rms(prec ) = 0.29631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 16.3039 2.3751 2.3751 2.1814 1.6530 1.6530 1.1045 1.1045 0.7772 0.7772 0.6199 0.6199 0.5586 0.5158 0.5158 0.1073 0.2915 0.2915 0.3620 0.2828 0.2828 0.3133 0.2643 0.2540 0.2434 0.2058 0.1997 0.1706 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39429565 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404666.24407330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69917437 PAW double counting = 61376.41146344 -59753.79343449 entropy T*S EENTRO = 0.00855176 eigenvalues EBANDS = -2424.28062401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13911028 eV energy without entropy = -415.14766204 energy(sigma->0) = -415.14196087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) :-0.7818711E-01 (-0.1812510E-03) number of electron 674.0000011 magnetization 4.9593969 augmentation part 200.1495516 magnetization 4.1611245 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.014220 electrons x Angstroem Tr[quadrupol] -14319.152943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.332186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25734E+00 rms(broyden)= 0.25734E+00 rms(prec ) = 0.28230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 16.6491 2.5479 2.5479 2.1069 1.6609 1.6609 1.0993 1.0993 0.7638 0.7638 0.7681 0.7681 0.6144 0.6144 0.5600 0.5353 0.5353 0.1073 0.3579 0.2828 0.2828 0.3141 0.2747 0.2521 0.2431 0.2058 0.1997 0.2127 0.1706 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32014557 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404664.17368944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61005756 PAW double counting = 61386.17401748 -59763.64303317 entropy T*S EENTRO = 0.00793060 eigenvalues EBANDS = -2426.17826230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21729739 eV energy without entropy = -415.22522800 energy(sigma->0) = -415.21994093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12279 total energy-change (2. order) :-0.2990231E+00 (-0.9582227E-03) number of electron 674.0000011 magnetization 3.4492449 augmentation part 200.1653928 magnetization 2.7057732 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.012851 electrons x Angstroem Tr[quadrupol] -14318.901058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.108500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23735E+00 rms(broyden)= 0.23735E+00 rms(prec ) = 0.25988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 18.8291 2.5309 2.5309 1.7984 1.7984 1.8159 1.1226 1.1226 1.0706 1.0706 0.7787 0.7787 0.5815 0.5815 0.5930 0.5700 0.5700 0.1073 0.3882 0.2828 0.2828 0.3307 0.3051 0.2646 0.2499 0.2425 0.2058 0.1997 0.1864 0.1706 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54383249 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404654.49875422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.25659000 PAW double counting = 61425.85517189 -59803.70379227 entropy T*S EENTRO = 0.00780030 eigenvalues EBANDS = -2435.64270498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51632049 eV energy without entropy = -415.52412079 energy(sigma->0) = -415.51892059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14996 total energy-change (2. order) :-0.5431420E+00 (-0.3629370E-02) number of electron 674.0000011 magnetization 1.7800154 augmentation part 200.2148968 magnetization 1.3782585 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.002843 electrons x Angstroem Tr[quadrupol] -14317.987015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.015519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14244E+00 rms(broyden)= 0.14243E+00 rms(prec ) = 0.15207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 21.1102 2.3294 2.3294 2.1388 2.1388 1.5059 1.3154 1.3154 1.0834 1.0834 0.7828 0.7828 0.6167 0.6167 0.6328 0.5515 0.5515 0.5003 0.1073 0.2828 0.2828 0.3535 0.3165 0.3018 0.2565 0.2488 0.2430 0.2058 0.1997 0.1863 0.1706 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66785632 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404623.25601808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.47003577 PAW double counting = 61496.35662232 -59875.07898655 entropy T*S EENTRO = 0.00307816 eigenvalues EBANDS = -2465.88758673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05946249 eV energy without entropy = -416.06254065 energy(sigma->0) = -416.06048855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13861 total energy-change (2. order) :-0.2766572E+00 (-0.1868920E-02) number of electron 674.0000011 magnetization 1.2850410 augmentation part 200.2424645 magnetization 1.2256139 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.040100 electrons x Angstroem Tr[quadrupol] -14317.459305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.654648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11201E+00 rms(broyden)= 0.11200E+00 rms(prec ) = 0.11720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 21.7460 2.2792 2.2792 2.2338 2.2338 1.4930 1.3632 1.3632 1.1107 1.1107 0.8186 0.8186 0.6244 0.6244 0.6491 0.5341 0.5341 0.4497 0.4497 0.1073 0.2828 0.2828 0.3507 0.3127 0.2793 0.2522 0.2493 0.2440 0.2058 0.1997 0.1862 0.1706 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30693832 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404602.02994078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03512916 PAW double counting = 61505.62865890 -59884.59382379 entropy T*S EENTRO = 0.00134101 eigenvalues EBANDS = -2488.34995877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33611964 eV energy without entropy = -416.33746065 energy(sigma->0) = -416.33656665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11829 total energy-change (2. order) :-0.1466154E+00 (-0.5683949E-03) number of electron 674.0000011 magnetization 1.3205869 augmentation part 200.2443559 magnetization 1.3624870 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.061482 electrons x Angstroem Tr[quadrupol] -14317.181113 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction 3.637549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92652E-01 rms(broyden)= 0.92651E-01 rms(prec ) = 0.95726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 22.0860 2.2550 2.2550 2.1890 2.1890 1.6452 1.3811 1.3811 1.1153 1.1153 0.8731 0.8731 0.6416 0.6416 0.6464 0.5813 0.5813 0.5276 0.5276 0.1073 0.3632 0.2828 0.2828 0.3271 0.3059 0.2743 0.2519 0.2445 0.2433 0.2058 0.1997 0.1862 0.1706 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.28977568 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404591.36150476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84495780 PAW double counting = 61506.98015430 -59885.91408681 entropy T*S EENTRO = 0.00061847 eigenvalues EBANDS = -2500.98818605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48273508 eV energy without entropy = -416.48335355 energy(sigma->0) = -416.48294124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) :-0.1088068E+00 (-0.4806956E-03) number of electron 674.0000011 magnetization 1.2019266 augmentation part 200.2359749 magnetization 1.2257998 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.062568 electrons x Angstroem Tr[quadrupol] -14316.849965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000115 eV added-field ion interaction 4.075211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76120E-01 rms(broyden)= 0.76119E-01 rms(prec ) = 0.79004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 22.5297 2.1990 2.1990 2.2250 2.2250 1.9921 1.3517 1.3517 0.9864 0.9864 0.9742 0.9742 0.6913 0.6913 0.6686 0.6055 0.6055 0.5641 0.5641 0.4143 0.1073 0.2828 0.2828 0.3492 0.3090 0.2940 0.2599 0.2497 0.2418 0.2418 0.2058 0.1997 0.1862 0.1706 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72743444 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404582.71078245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73754409 PAW double counting = 61506.58224104 -59885.34841737 entropy T*S EENTRO = 0.00009233 eigenvalues EBANDS = -2510.24519031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59154192 eV energy without entropy = -416.59163425 energy(sigma->0) = -416.59157270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.9593660E-01 (-0.4978104E-03) number of electron 674.0000011 magnetization 0.9854796 augmentation part 200.2288706 magnetization 1.0096547 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.063491 electrons x Angstroem Tr[quadrupol] -14316.523579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction 4.135292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68470E-01 rms(broyden)= 0.68469E-01 rms(prec ) = 0.72746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 22.9697 2.1844 2.1844 2.3991 2.3991 2.1784 1.2943 1.2943 1.0418 1.0418 0.9547 0.9547 0.7691 0.7691 0.7177 0.6088 0.6088 0.5565 0.5565 0.4972 0.1073 0.3562 0.2828 0.2828 0.3192 0.3096 0.2732 0.2509 0.2446 0.2446 0.2058 0.1997 0.1706 0.1863 0.1904 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78751229 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404573.79433679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65099996 PAW double counting = 61498.40129545 -59876.94164941 entropy T*S EENTRO = 0.00023261 eigenvalues EBANDS = -2519.45706892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68747852 eV energy without entropy = -416.68771113 energy(sigma->0) = -416.68755605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11727 total energy-change (2. order) :-0.9283185E-01 (-0.5614377E-03) number of electron 674.0000011 magnetization 0.9358271 augmentation part 200.2262778 magnetization 0.9757682 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.071376 electrons x Angstroem Tr[quadrupol] -14316.174824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 4.648851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56270E-01 rms(broyden)= 0.56269E-01 rms(prec ) = 0.58886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 23.1597 2.5049 2.5049 2.4711 2.1918 2.1918 1.2704 1.2704 1.3409 1.0922 1.0922 0.8108 0.8108 0.7819 0.7819 0.6146 0.6146 0.5507 0.5507 0.5619 0.4415 0.1073 0.3524 0.2828 0.2828 0.3144 0.3053 0.2674 0.2513 0.2434 0.2434 0.2058 0.1997 0.1862 0.1706 0.1670 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.30103960 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404563.05351792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54993562 PAW double counting = 61493.60864864 -59871.98086398 entropy T*S EENTRO = -0.00009439 eigenvalues EBANDS = -2530.87099423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78031037 eV energy without entropy = -416.78021597 energy(sigma->0) = -416.78027890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12200 total energy-change (2. order) :-0.3701548E-01 (-0.8537139E-03) number of electron 674.0000011 magnetization 0.8380863 augmentation part 200.2240922 magnetization 0.8486434 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.076752 electrons x Angstroem Tr[quadrupol] -14315.718865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000172 eV added-field ion interaction 4.769999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62652E-01 rms(broyden)= 0.62652E-01 rms(prec ) = 0.67806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 23.1997 3.6650 2.2022 2.2022 1.9949 1.9949 1.9062 1.3008 1.3008 1.1111 1.1111 0.8407 0.8407 0.7835 0.7835 0.6173 0.6173 0.6306 0.5581 0.5581 0.5469 0.1073 0.2828 0.2828 0.3552 0.3475 0.3113 0.2990 0.2655 0.2512 0.2429 0.2429 0.2058 0.1997 0.1862 0.1706 0.1669 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.42216455 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404549.49849031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49234283 PAW double counting = 61495.79200888 -59874.07054611 entropy T*S EENTRO = -0.00000584 eigenvalues EBANDS = -2544.62033613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81732584 eV energy without entropy = -416.81732000 energy(sigma->0) = -416.81732390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11859 total energy-change (2. order) :-0.1407000E-01 (-0.6369749E-03) number of electron 674.0000011 magnetization 0.5305359 augmentation part 200.2250414 magnetization 0.5324336 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.067619 electrons x Angstroem Tr[quadrupol] -14315.362561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction 3.798944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53315E-01 rms(broyden)= 0.53314E-01 rms(prec ) = 0.56237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 23.3733 4.3548 2.2093 2.2093 2.0498 2.0498 1.9296 1.3247 1.3247 1.0749 1.0749 0.9024 0.9024 0.8264 0.8264 0.6169 0.6169 0.6722 0.5534 0.5534 0.5600 0.4164 0.1073 0.3573 0.2828 0.2828 0.3148 0.3057 0.2927 0.2635 0.2508 0.2430 0.2430 0.2058 0.1997 0.1862 0.1706 0.1669 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.45114786 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404539.93035260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45004537 PAW double counting = 61500.77723904 -59879.09619427 entropy T*S EENTRO = -0.00050082 eigenvalues EBANDS = -2553.14831673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83139584 eV energy without entropy = -416.83089503 energy(sigma->0) = -416.83122891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12124 total energy-change (2. order) :-0.9664784E-01 (-0.8133376E-03) number of electron 674.0000011 magnetization 0.3668525 augmentation part 200.2282239 magnetization 0.3854663 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.055842 electrons x Angstroem Tr[quadrupol] -14315.039903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000091 eV added-field ion interaction 2.804063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42574E-01 rms(broyden)= 0.42573E-01 rms(prec ) = 0.51210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 23.5471 5.0384 2.1987 2.1987 2.2628 2.2628 1.9196 1.3176 1.3176 1.0664 1.0664 1.0072 1.0072 0.8002 0.8002 0.7109 0.6191 0.6191 0.5433 0.5433 0.5680 0.5680 0.1073 0.3818 0.2828 0.2828 0.3519 0.3110 0.3110 0.2719 0.2581 0.2506 0.2437 0.2420 0.2058 0.1997 0.1862 0.1706 0.1669 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45630976 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404530.40876602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33187150 PAW double counting = 61497.86479190 -59876.17590861 entropy T*S EENTRO = -0.00025442 eigenvalues EBANDS = -2561.66162411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92804368 eV energy without entropy = -416.92778927 energy(sigma->0) = -416.92795888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12201 total energy-change (2. order) :-0.9508757E-01 (-0.7655873E-03) number of electron 674.0000011 magnetization 0.1785206 augmentation part 200.2321657 magnetization 0.1767335 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.047402 electrons x Angstroem Tr[quadrupol] -14314.798364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction 2.238800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25846E-01 rms(broyden)= 0.25845E-01 rms(prec ) = 0.27750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4540 23.6043 6.9511 2.1976 2.1976 2.2837 2.2837 2.2430 1.3153 1.3153 1.1846 1.1846 1.0382 1.0382 0.8279 0.8279 0.6203 0.6203 0.6536 0.6536 0.6481 0.5517 0.5517 0.4795 0.1073 0.2828 0.2828 0.3636 0.3400 0.3146 0.3018 0.2670 0.2526 0.2485 0.2425 0.2425 0.2058 0.1997 0.1862 0.1706 0.1669 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.89107206 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404523.22978105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23195200 PAW double counting = 61494.54401809 -59872.81280420 entropy T*S EENTRO = 0.00019978 eigenvalues EBANDS = -2568.31332423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02313125 eV energy without entropy = -417.02333103 energy(sigma->0) = -417.02319785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11990 total energy-change (2. order) :-0.9696537E-01 (-0.6589352E-03) number of electron 674.0000011 magnetization 0.1207651 augmentation part 200.2317550 magnetization 0.1167786 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.035706 electrons x Angstroem Tr[quadrupol] -14314.635744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.579867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24211E-01 rms(broyden)= 0.24211E-01 rms(prec ) = 0.25881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 23.5453 8.4500 2.1998 2.1998 2.4604 2.2914 2.2914 1.3173 1.3173 1.1962 1.1962 1.0442 1.0442 0.8475 0.8475 0.6862 0.6862 0.6195 0.6195 0.6508 0.5506 0.5506 0.5295 0.1073 0.4084 0.2828 0.2828 0.3565 0.3295 0.3064 0.3039 0.2667 0.2517 0.2445 0.2445 0.2422 0.2058 0.1997 0.1862 0.1706 0.1669 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23216776 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404519.07019322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13647421 PAW double counting = 61496.36152540 -59874.64355818 entropy T*S EENTRO = 0.00042388 eigenvalues EBANDS = -2571.80247277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12009662 eV energy without entropy = -417.12052050 energy(sigma->0) = -417.12023792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11229 total energy-change (2. order) :-0.5493182E-01 (-0.1943732E-03) number of electron 674.0000011 magnetization -0.0187282 augmentation part 200.2315128 magnetization -0.0214723 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.025163 electrons x Angstroem Tr[quadrupol] -14314.576584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.038305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13650E-01 rms(broyden)= 0.13649E-01 rms(prec ) = 0.15259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5040 23.6715 9.9114 2.4578 2.4578 2.4464 2.1979 2.1979 1.3153 1.3153 1.3065 1.0284 1.0284 1.0577 1.0577 0.8277 0.8277 0.7290 0.7290 0.6191 0.6191 0.5481 0.5481 0.5882 0.5218 0.1073 0.2828 0.2828 0.3695 0.3527 0.3166 0.3057 0.2998 0.2666 0.2515 0.2444 0.2444 0.2416 0.2058 0.1997 0.1862 0.1706 0.1669 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69062372 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404517.89550145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07803734 PAW double counting = 61501.14095437 -59879.49358632 entropy T*S EENTRO = 0.00021463 eigenvalues EBANDS = -2572.36130704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17502844 eV energy without entropy = -417.17524307 energy(sigma->0) = -417.17509998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11355 total energy-change (2. order) :-0.6448274E-01 (-0.1634668E-03) number of electron 674.0000011 magnetization -0.0937337 augmentation part 200.2333751 magnetization -0.0770250 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.015200 electrons x Angstroem Tr[quadrupol] -14314.561453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.581834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11233E-01 rms(broyden)= 0.11233E-01 rms(prec ) = 0.12365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 23.7875 10.7137 2.5520 2.5520 2.4155 2.1968 2.1968 1.6055 1.3149 1.3149 1.1136 1.1136 1.0298 1.0298 0.8208 0.8208 0.7143 0.7143 0.6188 0.6188 0.5495 0.5495 0.5817 0.5817 0.1073 0.4015 0.2828 0.2828 0.3603 0.3413 0.3086 0.3086 0.2870 0.2662 0.2514 0.2439 0.2439 0.2422 0.2058 0.1997 0.1862 0.1706 0.1669 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23416470 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404517.63105609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01128439 PAW double counting = 61500.54695652 -59878.94799524 entropy T*S EENTRO = 0.00018968 eigenvalues EBANDS = -2572.11859144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23951118 eV energy without entropy = -417.23970087 energy(sigma->0) = -417.23957441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10788 total energy-change (2. order) :-0.4065404E-01 (-0.5891472E-04) number of electron 674.0000011 magnetization -0.0722641 augmentation part 200.2349735 magnetization -0.0438729 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.007829 electrons x Angstroem Tr[quadrupol] -14314.557781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.276347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97772E-02 rms(broyden)= 0.97769E-02 rms(prec ) = 0.10301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5600 23.8463 11.2062 2.6864 2.6864 1.9260 1.9260 1.8965 1.6382 1.6382 0.8996 0.8996 0.8101 0.8101 0.7512 0.7512 0.5654 0.5654 0.6023 0.6023 0.4610 0.4610 0.1353 0.3793 0.3492 0.3492 0.3208 0.3115 0.3048 0.1719 0.1670 0.1683 0.1860 0.2057 0.1998 0.2734 0.2664 0.2519 0.2413 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92868295 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404517.66628591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97204524 PAW double counting = 61499.50988851 -59877.92335500 entropy T*S EENTRO = 0.00023714 eigenvalues EBANDS = -2571.76691446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28016523 eV energy without entropy = -417.28040237 energy(sigma->0) = -417.28024427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10125 total energy-change (2. order) :-0.1625238E-01 (-0.1495376E-04) number of electron 674.0000011 magnetization -0.0353534 augmentation part 200.2336356 magnetization -0.0108080 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.002642 electrons x Angstroem Tr[quadrupol] -14314.562634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.093245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77341E-02 rms(broyden)= 0.77339E-02 rms(prec ) = 0.93172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 23.7294 11.5586 2.6280 2.6280 1.9318 1.9318 2.2330 1.6258 1.6258 0.8959 0.8959 0.9089 0.9089 0.7377 0.7377 0.5640 0.5640 0.6183 0.6183 0.4644 0.4476 0.4476 0.3897 0.1349 0.3424 0.3424 0.3183 0.3054 0.3054 0.1719 0.1670 0.1683 0.1860 0.2057 0.1998 0.2672 0.2605 0.2517 0.2414 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74558302 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404518.25722069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96153767 PAW double counting = 61499.85034436 -59878.25153479 entropy T*S EENTRO = 0.00017834 eigenvalues EBANDS = -2571.01084182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29641761 eV energy without entropy = -417.29659595 energy(sigma->0) = -417.29647706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9213 total energy-change (2. order) :-0.8565300E-02 (-0.9111543E-05) number of electron 674.0000011 magnetization -0.0185403 augmentation part 200.2327949 magnetization -0.0032736 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.001761 electrons x Angstroem Tr[quadrupol] -14314.578889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.056900 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60315E-02 rms(broyden)= 0.60313E-02 rms(prec ) = 0.80092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 23.7050 11.7759 2.6940 2.5462 2.5462 1.9313 1.9313 1.6338 1.6338 1.2548 0.8973 0.8973 0.7256 0.7256 0.7325 0.7325 0.5635 0.5635 0.5722 0.5722 0.4791 0.4791 0.1401 0.3881 0.3507 0.3507 0.1722 0.1671 0.1683 0.3266 0.1861 0.1997 0.2061 0.3096 0.3073 0.2922 0.2669 0.2417 0.2434 0.2434 0.2500 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59543754 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404519.01868646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95822344 PAW double counting = 61498.92951026 -59877.31704328 entropy T*S EENTRO = 0.00016643 eigenvalues EBANDS = -2570.11812714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30498291 eV energy without entropy = -417.30514934 energy(sigma->0) = -417.30503838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8286 total energy-change (2. order) :-0.4780495E-02 (-0.4428153E-05) number of electron 674.0000011 magnetization -0.0113671 augmentation part 200.2322335 magnetization -0.0024960 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.004291 electrons x Angstroem Tr[quadrupol] -14314.593823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.138652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37989E-02 rms(broyden)= 0.37987E-02 rms(prec ) = 0.48693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 23.7028 11.8798 2.8315 2.6680 2.6680 1.9500 1.9500 1.6228 1.6228 1.3638 0.9041 0.9041 0.7336 0.7336 0.8053 0.8053 0.5633 0.5633 0.5707 0.5694 0.5694 0.4825 0.4444 0.1423 0.3857 0.3477 0.3477 0.1723 0.1671 0.1683 0.3254 0.3083 0.3083 0.1861 0.1997 0.2061 0.2834 0.2667 0.2524 0.2457 0.2434 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.51368478 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404519.67498775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95605637 PAW double counting = 61498.05316800 -59876.43530995 entropy T*S EENTRO = 0.00017892 eigenvalues EBANDS = -2569.38809008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30976340 eV energy without entropy = -417.30994233 energy(sigma->0) = -417.30982304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7830 total energy-change (2. order) :-0.2679233E-02 (-0.3364718E-05) number of electron 674.0000011 magnetization 0.0001768 augmentation part 200.2323072 magnetization 0.0052133 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.007360 electrons x Angstroem Tr[quadrupol] -14314.611845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.215871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27739E-02 rms(broyden)= 0.27736E-02 rms(prec ) = 0.33659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5312 23.6761 11.9666 3.4262 2.6010 2.6010 1.9625 1.9625 1.6078 1.6078 1.5719 1.1009 0.8996 0.8996 0.7430 0.7430 0.7032 0.6362 0.6362 0.5607 0.5607 0.5860 0.4681 0.4681 0.1402 0.3873 0.3770 0.3427 0.3427 0.1722 0.1670 0.1683 0.3142 0.3142 0.3018 0.1860 0.1997 0.2059 0.2764 0.2667 0.2523 0.2447 0.2447 0.2407 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43646512 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404520.37650998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95531148 PAW double counting = 61497.43530218 -59875.81988958 entropy T*S EENTRO = 0.00019548 eigenvalues EBANDS = -2568.60885363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31244264 eV energy without entropy = -417.31263811 energy(sigma->0) = -417.31250780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7836 total energy-change (2. order) :-0.1508067E-02 (-0.3499418E-05) number of electron 674.0000011 magnetization 0.0181857 augmentation part 200.2324339 magnetization 0.0198138 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.010573 electrons x Angstroem Tr[quadrupol] -14314.633424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.246988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18205E-02 rms(broyden)= 0.18202E-02 rms(prec ) = 0.21784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4280 17.8836 11.9744 3.4903 2.1736 2.1736 2.1272 1.8556 1.1869 1.1869 1.2216 1.0164 0.8047 0.8047 0.6266 0.6266 0.6062 0.6062 0.5617 0.5617 0.4036 0.4036 0.3834 0.3636 0.3437 0.1572 0.1725 0.1670 0.1684 0.1860 0.1995 0.3167 0.3076 0.3020 0.2711 0.2679 0.2320 0.2529 0.2459 0.2459 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40534657 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404521.17407281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95649247 PAW double counting = 61497.17268778 -59875.56113906 entropy T*S EENTRO = 0.00019036 eigenvalues EBANDS = -2567.77899231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31395070 eV energy without entropy = -417.31414107 energy(sigma->0) = -417.31401416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7038 total energy-change (2. order) :-0.3138113E-03 (-0.1772707E-05) number of electron 674.0000011 magnetization 0.0116145 augmentation part 200.2320717 magnetization 0.0093473 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.013763 electrons x Angstroem Tr[quadrupol] -14314.616179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.814272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17858E-02 rms(broyden)= 0.17854E-02 rms(prec ) = 0.23592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 17.8528 12.0147 4.0568 2.1359 2.1359 2.1294 1.8655 1.2135 1.2135 1.2927 1.0435 0.8181 0.8181 0.7175 0.7175 0.6217 0.6217 0.5406 0.5406 0.3975 0.3975 0.4080 0.3827 0.1586 0.1721 0.1685 0.1670 0.1860 0.1995 0.3523 0.3430 0.3167 0.3040 0.2978 0.2315 0.2684 0.2684 0.2521 0.2460 0.2460 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83805976 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404521.70263697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95937223 PAW double counting = 61497.06710706 -59875.45194195 entropy T*S EENTRO = 0.00020083 eigenvalues EBANDS = -2566.68996177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31426452 eV energy without entropy = -417.31446535 energy(sigma->0) = -417.31433146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6614 total energy-change (2. order) :-0.4453974E-03 (-0.7525087E-06) number of electron 674.0000011 magnetization -0.0005143 augmentation part 200.2319324 magnetization -0.0014756 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.016074 electrons x Angstroem Tr[quadrupol] -14314.608617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.190793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14093E-02 rms(broyden)= 0.14089E-02 rms(prec ) = 0.19811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 18.6755 11.9164 4.2027 2.1155 2.1155 2.1530 1.9611 1.4956 1.1608 1.1608 1.0280 0.8341 0.8341 0.8040 0.8040 0.6260 0.6260 0.5433 0.5433 0.5113 0.3981 0.3981 0.3826 0.3756 0.3473 0.1586 0.1721 0.1685 0.1670 0.1860 0.1992 0.3243 0.3070 0.3070 0.2278 0.2871 0.2667 0.2667 0.2539 0.2462 0.2443 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46153751 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.00186495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95996959 PAW double counting = 61497.07607738 -59875.46267982 entropy T*S EENTRO = 0.00019685 eigenvalues EBANDS = -2566.01348277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31470991 eV energy without entropy = -417.31490676 energy(sigma->0) = -417.31477553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5705 total energy-change (2. order) :-0.2478525E-03 (-0.2675859E-06) number of electron 674.0000011 magnetization -0.0106160 augmentation part 200.2319376 magnetization -0.0091519 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.016360 electrons x Angstroem Tr[quadrupol] -14314.605434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.309601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57220E-03 rms(broyden)= 0.57126E-03 rms(prec ) = 0.60695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 18.5062 11.8985 4.2877 2.0619 2.0619 2.1554 1.8964 1.5740 1.1771 1.1771 1.1108 1.1108 0.8326 0.8326 0.8075 0.6331 0.6331 0.5738 0.5738 0.5607 0.0913 0.4461 0.3613 0.3613 0.3971 0.3705 0.3705 0.1706 0.1669 0.1683 0.1858 0.1996 0.3234 0.3054 0.3054 0.2838 0.2300 0.2670 0.2660 0.2460 0.2460 0.2424 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34272907 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.08436592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95991291 PAW double counting = 61497.02734707 -59875.41472998 entropy T*S EENTRO = 0.00020806 eigenvalues EBANDS = -2565.81159528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31495777 eV energy without entropy = -417.31516583 energy(sigma->0) = -417.31502712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6390 total energy-change (2. order) :-0.2491042E-03 (-0.3203129E-06) number of electron 674.0000011 magnetization -0.0130671 augmentation part 200.2318776 magnetization -0.0093424 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.016345 electrons x Angstroem Tr[quadrupol] -14314.604342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.357182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15049E-02 rms(broyden)= 0.15046E-02 rms(prec ) = 0.20594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 19.7288 11.8974 4.2764 2.2320 2.2320 1.9155 1.9155 1.5600 1.2028 1.2028 1.3412 1.0866 0.8510 0.8510 0.8727 0.6244 0.6244 0.6241 0.6241 0.5561 0.5561 0.0499 0.3809 0.3809 0.4071 0.3755 0.3755 0.3232 0.3226 0.1706 0.1669 0.1683 0.1859 0.1996 0.2159 0.3036 0.2966 0.2732 0.2664 0.2624 0.2491 0.2463 0.2441 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.29514774 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.19159102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95998035 PAW double counting = 61496.94566392 -59875.33298346 entropy T*S EENTRO = 0.00021436 eigenvalues EBANDS = -2565.65717506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31520687 eV energy without entropy = -417.31542123 energy(sigma->0) = -417.31527832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9899300E-04 (-0.4936410E-07) number of electron 674.0000011 magnetization -0.0097502 augmentation part 200.2318530 magnetization -0.0053552 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.016439 electrons x Angstroem Tr[quadrupol] -14314.602529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.365006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11626E-02 rms(broyden)= 0.11622E-02 rms(prec ) = 0.14883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 14.0717 10.6116 3.7685 2.4055 1.8670 1.8670 1.4299 1.4299 1.1975 1.1975 1.0138 0.8312 0.8312 0.7291 0.7291 0.6466 0.6466 0.0524 0.4845 0.4845 0.5122 0.5122 0.3953 0.3953 0.3566 0.1709 0.1668 0.1683 0.1860 0.3263 0.3132 0.2952 0.2228 0.2344 0.2767 0.2695 0.2635 0.2431 0.2461 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28732362 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.21548487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95992173 PAW double counting = 61496.90273948 -59875.28987268 entropy T*S EENTRO = 0.00021206 eigenvalues EBANDS = -2565.62568149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31530586 eV energy without entropy = -417.31551792 energy(sigma->0) = -417.31537655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.3549891E-04 (-0.1444012E-07) number of electron 674.0000011 magnetization -0.0069071 augmentation part 200.2318925 magnetization -0.0034882 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.016472 electrons x Angstroem Tr[quadrupol] -14314.598649 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.367744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63065E-03 rms(broyden)= 0.62985E-03 rms(prec ) = 0.64837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3020 14.1200 10.5959 3.9665 2.2841 2.2103 2.2103 1.7260 1.1653 1.1653 1.2869 1.0158 0.7906 0.7906 0.7778 0.7778 0.6554 0.6554 0.0424 0.5453 0.5453 0.4875 0.4875 0.3988 0.3988 0.3568 0.1709 0.1669 0.1683 0.1860 0.3268 0.3136 0.2202 0.2928 0.2955 0.2347 0.2726 0.2664 0.2664 0.2548 0.2432 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28458537 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.15810068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95973234 PAW double counting = 61496.93311940 -59875.32031716 entropy T*S EENTRO = 0.00021068 eigenvalues EBANDS = -2565.68010762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31534136 eV energy without entropy = -417.31555204 energy(sigma->0) = -417.31541159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3611 total energy-change (2. order) :-0.1355598E-03 (-0.6137612E-07) number of electron 674.0000011 magnetization -0.0051832 augmentation part 200.2318656 magnetization -0.0024150 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.016363 electrons x Angstroem Tr[quadrupol] -14314.599435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.309833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59867E-03 rms(broyden)= 0.59787E-03 rms(prec ) = 0.76176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 14.1595 10.6255 4.0287 2.4209 2.1997 2.1997 1.7223 1.1375 1.1375 1.3225 1.1429 0.8507 0.8507 0.8620 0.7431 0.7431 0.6518 0.6518 0.0428 0.4874 0.4874 0.5280 0.5034 0.3977 0.3977 0.3566 0.1708 0.1669 0.1683 0.1859 0.3248 0.3119 0.2140 0.2948 0.2861 0.2710 0.2354 0.2623 0.2518 0.2518 0.2428 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.34249708 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.21163356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95984281 PAW double counting = 61496.93201003 -59875.31906855 entropy T*S EENTRO = 0.00021090 eigenvalues EBANDS = -2565.68487194 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31547692 eV energy without entropy = -417.31568782 energy(sigma->0) = -417.31554722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3733 total energy-change (2. order) :-0.1465573E-03 (-0.6489218E-07) number of electron 674.0000011 magnetization -0.0030843 augmentation part 200.2318191 magnetization -0.0009262 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.016221 electrons x Angstroem Tr[quadrupol] -14314.598641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.250100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52538E-03 rms(broyden)= 0.52447E-03 rms(prec ) = 0.68204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3088 14.4018 10.7040 4.1140 2.5784 2.1495 2.1495 2.0514 1.7207 1.3827 1.0796 1.0796 0.9819 0.8228 0.8228 0.6992 0.6992 0.6606 0.6606 0.6154 0.0423 0.4908 0.4908 0.4846 0.4024 0.4024 0.3834 0.3570 0.1706 0.1669 0.1682 0.1862 0.1921 0.3247 0.3112 0.2949 0.2785 0.2348 0.2711 0.2627 0.2550 0.2430 0.2464 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.40222955 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.23341375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95984403 PAW double counting = 61496.93941236 -59875.32650015 entropy T*S EENTRO = 0.00021119 eigenvalues EBANDS = -2565.72294300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31562348 eV energy without entropy = -417.31583467 energy(sigma->0) = -417.31569388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) :-0.1287125E-03 (-0.6185440E-07) number of electron 674.0000011 magnetization -0.0031935 augmentation part 200.2317866 magnetization -0.0018091 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.016137 electrons x Angstroem Tr[quadrupol] -14314.597542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.195463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32154E-03 rms(broyden)= 0.32006E-03 rms(prec ) = 0.38900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 14.2848 10.6270 4.2858 2.8180 2.4247 2.4247 2.1296 1.7254 1.3806 1.0660 1.0660 1.0034 0.8151 0.8151 0.6981 0.6981 0.7318 0.6439 0.6439 0.0424 0.4933 0.4933 0.5187 0.5187 0.4006 0.4006 0.3576 0.1669 0.1706 0.1685 0.1834 0.1868 0.3292 0.3292 0.3083 0.2954 0.2769 0.2713 0.2634 0.2351 0.2407 0.2449 0.2449 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45686736 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.24333890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95982600 PAW double counting = 61496.93793389 -59875.32502946 entropy T*S EENTRO = 0.00021024 eigenvalues EBANDS = -2565.76775763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31575219 eV energy without entropy = -417.31596243 energy(sigma->0) = -417.31582227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2969 total energy-change (2. order) :-0.9307199E-04 (-0.2678364E-07) number of electron 674.0000011 magnetization -0.0019123 augmentation part 200.2318053 magnetization -0.0006993 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.016025 electrons x Angstroem Tr[quadrupol] -14314.597209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.139368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27917E-03 rms(broyden)= 0.27747E-03 rms(prec ) = 0.31689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 12.2821 4.8387 4.8387 3.0538 2.8636 1.9861 1.3477 1.3477 0.8180 0.8180 1.0035 1.0035 0.9386 0.7812 0.7812 0.5220 0.5220 0.6716 0.6633 0.0273 0.5329 0.5329 0.5077 0.3990 0.3761 0.1684 0.1667 0.1788 0.1856 0.3291 0.3146 0.3018 0.2937 0.2301 0.2715 0.2677 0.2548 0.2408 0.2472 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51296197 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.24417206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95973151 PAW double counting = 61496.90881115 -59875.29586775 entropy T*S EENTRO = 0.00021025 eigenvalues EBANDS = -2565.82305662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31584526 eV energy without entropy = -417.31605551 energy(sigma->0) = -417.31591535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3139 total energy-change (2. order) :-0.7196282E-04 (-0.3333688E-07) number of electron 674.0000011 magnetization -0.0020447 augmentation part 200.2318091 magnetization -0.0012116 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.015902 electrons x Angstroem Tr[quadrupol] -14314.599755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.035752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27035E-03 rms(broyden)= 0.26860E-03 rms(prec ) = 0.34323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 12.3072 5.2072 5.2072 3.4607 2.9632 2.1444 1.5909 1.3444 1.3444 0.8383 0.8383 0.9397 0.9261 0.7564 0.7564 0.7333 0.5204 0.5204 0.6414 0.6142 0.0274 0.5217 0.4973 0.4039 0.3823 0.3436 0.1684 0.1667 0.1792 0.1856 0.3256 0.3030 0.2938 0.2299 0.2702 0.2689 0.2590 0.2544 0.2475 0.2396 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61657798 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.26061351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95974839 PAW double counting = 61496.90841042 -59875.29547743 entropy T*S EENTRO = 0.00021050 eigenvalues EBANDS = -2565.91030988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31591723 eV energy without entropy = -417.31612773 energy(sigma->0) = -417.31598739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3555 total energy-change (2. order) :-0.8061718E-04 (-0.6435848E-07) number of electron 674.0000011 magnetization -0.0020097 augmentation part 200.2318221 magnetization -0.0012700 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.015767 electrons x Angstroem Tr[quadrupol] -14314.601440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.932857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17626E-03 rms(broyden)= 0.17356E-03 rms(prec ) = 0.19421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 12.3018 5.6531 5.6531 3.5159 2.9961 2.2973 1.6069 1.3255 1.3255 0.8526 0.8526 0.9383 0.9337 0.7986 0.7986 0.7322 0.6526 0.6526 0.5141 0.5141 0.0270 0.5341 0.4986 0.4175 0.4090 0.3822 0.1667 0.1684 0.1787 0.1856 0.2038 0.3290 0.3178 0.3031 0.2936 0.2305 0.2714 0.2684 0.2548 0.2409 0.2481 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71947299 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.24861426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95961348 PAW double counting = 61496.92879080 -59875.31599971 entropy T*S EENTRO = 0.00020845 eigenvalues EBANDS = -2566.02500591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31599784 eV energy without entropy = -417.31620630 energy(sigma->0) = -417.31606733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2940 total energy-change (2. order) :-0.3099669E-04 (-0.2722471E-07) number of electron 674.0000011 magnetization -0.0015305 augmentation part 200.2318274 magnetization -0.0008897 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.015468 electrons x Angstroem Tr[quadrupol] -14314.625822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.407492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24266E-03 rms(broyden)= 0.24070E-03 rms(prec ) = 0.32897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 12.3493 5.7587 5.7587 4.0403 2.9926 2.3401 1.5934 1.2453 1.2453 1.2612 0.8405 0.8405 0.9566 0.9378 0.7370 0.7370 0.5601 0.5601 0.6739 0.6739 0.0240 0.5518 0.5518 0.5024 0.4031 0.3823 0.3591 0.1667 0.1685 0.1788 0.1832 0.1856 0.3243 0.3226 0.3027 0.2946 0.2304 0.2710 0.2692 0.2542 0.2410 0.2475 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24483915 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.25242926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95959793 PAW double counting = 61496.92868599 -59875.31588797 entropy T*S EENTRO = 0.00020961 eigenvalues EBANDS = -2566.54658058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31602884 eV energy without entropy = -417.31623845 energy(sigma->0) = -417.31609871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3080 total energy-change (2. order) :-0.1946948E-04 (-0.2903894E-07) number of electron 674.0000011 magnetization -0.0016046 augmentation part 200.2318134 magnetization -0.0011289 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.015599 electrons x Angstroem Tr[quadrupol] -14314.634321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.224787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15132E-03 rms(broyden)= 0.14814E-03 rms(prec ) = 0.19969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 12.4024 6.2851 6.2851 3.9507 2.9872 2.3292 1.5310 1.5310 1.2687 1.2687 0.8369 0.8369 0.9551 0.9345 0.0194 0.7375 0.7375 0.5508 0.5508 0.6786 0.6271 0.6271 0.5437 0.5437 0.5241 0.4028 0.3814 0.3625 0.1667 0.1684 0.1768 0.1818 0.1858 0.3246 0.3229 0.3030 0.2947 0.2308 0.2711 0.2692 0.2540 0.2410 0.2474 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42754340 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.25078774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95958552 PAW double counting = 61496.93559182 -59875.32274147 entropy T*S EENTRO = 0.00020757 eigenvalues EBANDS = -2566.73098371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31604831 eV energy without entropy = -417.31625588 energy(sigma->0) = -417.31611750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2492 total energy-change (2. order) :-0.7720009E-05 (-0.1065213E-07) number of electron 674.0000011 magnetization -0.0016046 augmentation part 200.2318134 magnetization -0.0011289 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.015687 electrons x Angstroem Tr[quadrupol] -14314.636427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.179247 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47308314 Ewald energy TEWEN = 354639.71490299 -Hartree energ DENC = -404522.25429209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95960107 PAW double counting = 61496.94057829 -59875.32771279 entropy T*S EENTRO = 0.00020728 eigenvalues EBANDS = -2566.77305722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31605603 eV energy without entropy = -417.31626331 energy(sigma->0) = -417.31612512 -------------------------------------------------------------------------------------------------------- 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 -73.9023 2 -73.8913 3 -73.8995 4 -73.9129 5 -73.8994 6 -73.9020 7 -73.9005 8 -73.8958 9 -73.9211 10 -73.8928 11 -73.9042 12 -73.8932 13 -73.9116 14 -73.9111 15 -73.9074 16 -73.8955 17 -74.4203 18 -74.4318 19 -74.4063 20 -74.4147 21 -74.4180 22 -74.4213 23 -74.4117 24 -74.4280 25 -74.4147 26 -74.4167 27 -74.4264 28 -74.4209 29 -74.4309 30 -74.4299 31 -74.4294 32 -74.4204 33 -74.4289 34 -74.4167 35 -74.4379 36 -74.4211 37 -74.4189 38 -74.4057 39 -74.4178 40 -74.4249 41 -74.4080 42 -74.4089 43 -74.4185 44 -74.4056 45 -74.4026 46 -74.4184 47 -74.4528 48 -74.4104 49 -73.8917 50 -73.9025 51 -73.9438 52 -73.9170 53 -74.0531 54 -73.8597 55 -73.9159 56 -73.9127 57 -73.9184 58 -73.8968 59 -73.9090 60 -73.8829 61 -73.9111 62 -73.9358 63 -73.8672 64 -73.9077 65 -40.9211 66 -40.4855 67 -39.3654 68 -40.3574 69 -76.8122 70 -76.6050 71 -76.9960 72 -75.8455 73 -95.0482 E-fermi : -0.2537 XC(G=0): -5.1216 alpha+bet : -5.3841 Fermi energy: -0.2537239370 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4683 1.00000 2 -21.1732 1.00000 3 -21.0021 1.00000 4 -20.5744 1.00000 5 -12.7752 1.00000 6 -9.9313 1.00000 7 -9.8456 1.00000 8 -8.8373 1.00000 9 -8.4908 1.00000 10 -8.0183 1.00000 11 -8.0107 1.00000 12 -8.0093 1.00000 13 -8.0078 1.00000 14 -8.0068 1.00000 15 -8.0005 1.00000 16 -7.5264 1.00000 17 -7.3492 1.00000 18 -7.3168 1.00000 19 -7.0890 1.00000 20 -7.0813 1.00000 21 -7.0752 1.00000 22 -7.0349 1.00000 23 -6.9409 1.00000 24 -6.9381 1.00000 25 -6.9347 1.00000 26 -6.9247 1.00000 27 -6.9191 1.00000 28 -6.9142 1.00000 29 -6.9133 1.00000 30 -6.9119 1.00000 31 -6.9079 1.00000 32 -6.4799 1.00000 33 -6.4756 1.00000 34 -6.4741 1.00000 35 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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) -37.74065 E6 (eV) : -19.9582 E8 (eV) : -17.7825 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390076.20110389704.36056************ -275.29685 -226.40246 -8.50110 Hartree400366.97855400049.12618************ -196.78063 -185.90418 18.98285 E(xc) -2991.42193 -2991.49929 -3009.49005 -0.30118 -0.21066 -0.10205 Local ************************808891.36134 456.34680 414.79453 -14.35388 n-local 306.10998 300.13386 239.69623 0.82207 2.57016 1.74902 augment 3336.98683 3339.13009 3449.01093 0.40387 -1.60006 -0.70885 Kinetic 9878.87346 9870.55711 10136.53422 14.90914 -0.81736 3.29180 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.71839 -39.64688 -26.82747 0.02314 0.01813 -0.01322 ------------------------------------------------------------------------------------- Total -68.91394 -66.75408 -0.88714 0.12635 2.44810 0.34458 in kB -35.70135 -34.58242 -0.45959 0.06546 1.26825 0.17851 external pressure = -23.58 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.518E+00 0.278E+00 0.288E+04 0.500E+00 -.250E+00 -.287E+04 0.220E-01 -.233E-01 -.104E+01 -.210E-03 -.140E-03 -.369E-02 0.603E+00 0.685E+00 0.288E+04 -.596E+00 -.667E+00 -.288E+04 -.764E-03 -.201E-01 -.972E+00 -.286E-03 -.244E-03 -.365E-02 0.122E+01 -.129E+00 0.287E+04 -.117E+01 0.149E+00 -.287E+04 -.499E-01 -.215E-01 -.102E+01 0.356E-04 0.112E-03 -.368E-02 0.211E+01 -.228E+00 0.287E+04 -.209E+01 0.254E+00 -.287E+04 -.182E-01 -.249E-01 -.100E+01 0.281E-03 -.242E-03 -.375E-02 0.715E+00 0.865E+00 0.288E+04 -.723E+00 -.843E+00 -.287E+04 0.118E-01 -.214E-01 -.106E+01 0.641E-04 0.113E-03 -.378E-02 0.174E+01 0.203E+01 0.287E+04 -.169E+01 -.196E+01 -.287E+04 -.490E-01 -.646E-01 -.108E+01 0.420E-03 0.145E-03 -.392E-02 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-.183E+02 -.184E-04 -.379E-04 0.218E-02 ----------------------------------------------------------------------------------------------- -.351E+02 -.830E+01 0.186E+02 -.426E-12 -.256E-12 0.864E-11 0.351E+02 0.830E+01 -.181E+02 0.149E-04 -.244E-03 -.475E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99568 6.36405 0.02628 0.003668 0.003983 -0.007034 9.61253 8.76610 0.01996 0.006460 -0.002156 0.007754 8.22740 6.36606 0.03240 0.002526 -0.001608 -0.006283 6.83975 8.76470 0.03828 0.004943 0.001154 0.001652 12.37985 3.96329 0.02737 0.004303 0.000666 -0.009997 10.99886 1.56054 0.03491 -0.005942 0.003088 -0.009178 9.61260 3.96450 0.03168 0.002084 -0.002755 -0.004407 2.68219 1.56170 0.01905 0.000054 0.001186 0.002762 15.15625 8.76529 0.04322 -0.001692 -0.000732 -0.004048 13.76693 6.36691 0.02497 0.004398 -0.000171 -0.005383 12.38164 8.76545 0.02800 -0.000141 0.001506 0.001178 5.45568 6.36539 0.03122 -0.002416 0.001552 -0.015802 8.22599 1.56255 0.03162 0.003604 -0.001315 -0.003505 6.84309 3.96283 0.03345 -0.001587 0.002530 -0.016243 5.45425 1.56121 0.02783 0.007067 0.002385 -0.006945 4.06833 3.96268 0.02279 0.000531 0.004314 -0.020654 12.38105 7.16052 2.32098 0.005248 -0.007900 -0.006901 10.99276 4.75682 2.32846 0.025067 -0.015199 -0.022377 9.61162 7.16297 2.32298 0.000610 -0.008780 -0.016190 13.76537 4.75924 2.30841 -0.002758 -0.017563 -0.019155 10.99647 9.55855 2.32630 0.006692 0.006701 -0.006519 4.06735 2.35518 2.31417 -0.011832 0.004305 -0.025795 8.22889 9.55829 2.32274 -0.005956 0.017842 -0.025635 12.38014 2.34996 2.32085 0.009845 0.008521 0.004949 8.22686 4.75948 2.32891 -0.010132 -0.003359 -0.026146 6.83778 7.15716 2.33409 -0.007428 -0.000707 -0.029371 5.45423 4.75706 2.31661 -0.014872 -0.015842 -0.026105 15.15648 7.15745 2.33018 -0.001240 -0.004532 -0.013317 9.61365 2.35278 2.32827 0.002570 -0.005964 -0.006184 13.76737 9.55893 2.33110 0.003190 -0.011810 -0.002476 6.84253 2.35581 2.32636 -0.017137 0.001674 -0.012273 16.54177 9.54677 2.34660 -0.005831 -0.007785 -0.004824 5.45594 3.14219 4.56688 -0.006989 -0.003964 0.026816 4.05926 5.54453 4.55444 0.008772 0.003046 0.061988 2.66232 3.14257 4.55780 0.016275 0.004215 0.028665 12.37270 5.54645 4.57030 0.016996 -0.006707 0.012636 6.84333 0.75341 4.58762 0.000042 -0.005903 0.023234 10.99614 7.95207 4.58309 -0.009552 -0.011056 0.026157 4.06505 0.75271 4.58173 0.000260 -0.003476 0.009210 13.76715 7.95966 4.58134 0.000883 -0.016778 0.024997 9.61327 5.54670 4.58347 -0.024782 -0.000688 0.012211 8.23969 3.14616 4.58515 -0.029120 0.005725 0.012890 6.83545 5.54349 4.57359 -0.005269 0.021649 0.073756 10.98957 3.14392 4.59184 0.012553 -0.010167 0.017748 8.22456 7.96072 4.57819 -0.000358 -0.033200 0.037836 1.28986 0.74335 4.58914 -0.017535 0.014524 0.013443 5.45284 7.93458 4.61897 -0.000006 -0.041394 0.056240 9.61370 0.74662 4.59562 -0.008038 -0.019617 0.024193 6.84805 3.91396 6.86151 0.001871 0.016276 0.013069 5.44899 1.53094 6.88710 0.007203 0.019522 -0.045765 4.03484 3.90662 6.81073 0.029941 -0.007848 0.011732 8.22697 1.53765 6.90255 -0.025864 -0.002521 -0.029364 5.44803 6.31829 6.88329 -0.034544 -0.022099 0.081534 15.14309 8.74688 6.90337 0.003766 -0.016864 -0.038039 13.73890 6.34846 6.83747 0.014911 -0.025249 0.005048 12.37493 8.74833 6.88970 0.006311 -0.011096 -0.023957 2.66758 1.52991 6.88324 0.009106 0.019255 -0.028512 12.36499 3.94053 6.88365 0.003214 -0.010675 -0.045777 10.99041 1.54105 6.89947 -0.012634 -0.005260 -0.019180 9.60951 3.93919 6.91910 -0.023860 0.002314 -0.056557 9.60949 8.74510 6.88800 -0.025162 -0.021913 -0.035583 8.23482 6.35181 6.84919 -0.038571 -0.048484 0.005787 6.83963 8.74945 6.90197 -0.001473 -0.041389 -0.044605 10.98846 6.34538 6.89028 0.001019 -0.014578 -0.050414 8.43534 3.37530 9.54098 0.090347 -0.632981 -1.601804 8.10838 5.35495 8.93390 0.041092 -0.700537 -1.147424 5.48488 4.86970 9.62551 -0.265028 0.347843 -0.047915 4.82674 6.28522 9.62657 -0.098684 0.290904 0.256963 8.02058 5.62243 9.86696 0.106213 0.945495 1.847432 4.86732 5.47195 9.10092 0.303170 -0.220249 0.070280 8.58200 3.28600 10.48714 -0.364759 0.261912 1.100485 6.29213 4.35857 11.10387 0.978464 -0.316181 -0.242174 7.76675 4.58135 11.09203 -0.664072 0.344965 -0.062827 ----------------------------------------------------------------------------------- total drift: -0.000530 -0.000269 -0.008354 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0567016537 eV energy without entropy= -455.0569089311 energy(sigma->0) = -455.05677075 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.213 7.203 7.791 9 0.376 0.215 7.201 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.199 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.836 23 0.365 0.273 7.198 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.275 7.197 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.366 0.273 7.198 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.199 7.840 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.199 7.834 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.272 7.199 7.837 42 0.366 0.272 7.199 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.189 7.829 48 0.365 0.273 7.198 7.836 49 0.376 0.217 7.216 7.809 50 0.375 0.214 7.203 7.792 51 0.372 0.214 7.213 7.799 52 0.376 0.216 7.201 7.794 53 0.355 0.221 7.191 7.767 54 0.374 0.211 7.208 7.793 55 0.375 0.213 7.210 7.798 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.201 7.792 58 0.375 0.214 7.204 7.792 59 0.376 0.215 7.201 7.791 60 0.376 0.216 7.207 7.799 61 0.376 0.215 7.202 7.792 62 0.380 0.222 7.213 7.815 63 0.373 0.211 7.207 7.791 64 0.375 0.215 7.202 7.792 65 1.190 0.682 0.377 2.249 66 1.161 0.701 0.355 2.217 67 1.119 0.656 0.329 2.103 68 1.184 0.634 0.358 2.175 69 0.149 0.640 0.000 0.789 70 0.147 0.639 0.000 0.787 71 0.151 0.633 0.000 0.784 72 0.153 0.625 0.000 0.779 73 0.522 0.666 0.096 1.284 -------------------------------------------------- tot 29.46 21.48 462.35 513.29 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): 5921.182 User time (sec): 4665.193 System time (sec): 1255.988 Elapsed time (sec): 5932.853 Maximum memory used (kb): 219120. Average memory used (kb): N/A Minor page faults: 164409 Major page faults: 0 Voluntary context switches: 3791