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 2024.09.20 20:45:22 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 10 2.77 2 2.77 11 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 15 2.77 11 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 12 2.77 4 2.77 14 2.77 19 2.79 25 2.80 26 2.80 4 0.160 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 32 2.80 26 2.80 5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.80 6 0.910 0.162 0.001- 8 2.77 4 2.77 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 29 2.80 25 2.80 8 0.160 0.163 0.001- 6 2.77 16 2.77 5 2.77 4 2.77 2 2.77 15 2.77 22 2.80 24 2.80 23 2.80 9 0.910 0.913 0.001- 4 2.77 6 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 2.77 12 2.77 16 2.77 20 2.79 17 2.79 28 2.80 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 0.160 0.663 0.001- 4 2.77 3 2.77 14 2.77 9 2.77 16 2.77 10 2.77 28 2.80 27 2.80 26 2.80 13 0.660 0.163 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80 30 2.80 14 0.410 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 16 2.77 15 2.77 27 2.79 25 2.80 31 2.80 15 0.410 0.162 0.001- 2 2.77 11 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.160 0.412 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.77 20 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77 28 2.78 10 2.79 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.77 25 2.77 29 2.77 19 2.77 17 2.77 20 2.77 44 2.77 24 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.76 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77 24 2.77 5 2.79 16 2.79 10 2.79 21 0.494 0.995 0.080- 39 2.76 19 2.77 23 2.77 37 2.77 38 2.77 17 2.77 22 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 39 2.77 31 2.77 24 2.77 27 2.77 20 2.77 15 2.79 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 46 2.77 32 2.77 45 2.77 26 2.77 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 23 2.77 29 2.77 46 2.77 22 2.77 44 2.77 20 2.77 18 2.78 32 2.78 6 2.79 5 2.80 8 2.80 25 0.494 0.496 0.080- 43 2.76 41 2.76 26 2.77 18 2.77 27 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 43 2.77 19 2.77 23 2.77 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.76 43 2.77 28 2.77 33 2.77 26 2.77 25 2.77 31 2.77 20 2.77 22 2.77 14 2.79 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.76 40 2.76 32 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 9 2.80 12 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 18 2.77 30 2.77 48 2.77 31 2.77 25 2.78 32 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 31 2.77 17 2.77 29 2.77 21 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.76 37 2.77 42 2.77 30 2.77 27 2.77 22 2.77 21 2.77 25 2.77 29 2.77 14 2.80 15 2.80 13 2.80 32 0.994 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 22 2.77 43 2.77 27 2.77 39 2.77 42 2.78 34 2.78 35 2.79 49 2.80 50 2.81 34 0.077 0.578 0.157- 27 2.76 28 2.76 20 2.76 47 2.76 36 2.77 35 2.78 33 2.78 43 2.78 40 2.78 51 2.79 55 2.79 53 2.80 35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 44 2.77 46 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.81 57 2.82 36 0.827 0.578 0.158- 18 2.75 41 2.77 20 2.77 17 2.77 44 2.77 55 2.77 35 2.77 38 2.77 34 2.77 40 2.79 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.76 33 2.77 40 2.77 31 2.77 21 2.77 48 2.77 42 2.77 39 2.78 38 2.78 50 2.80 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 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- 21 2.76 23 2.77 45 2.77 22 2.77 35 2.77 33 2.77 38 2.77 46 2.78 37 2.78 57 2.80 50 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.79 56 2.80 54 2.80 41 0.577 0.578 0.158- 25 2.76 42 2.76 36 2.77 18 2.77 44 2.77 43 2.77 38 2.77 45 2.78 19 2.78 62 2.78 64 2.79 60 2.83 42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 48 2.77 31 2.77 37 2.77 25 2.77 43 2.77 33 2.78 49 2.78 52 2.82 60 2.82 43 0.328 0.578 0.158- 47 2.76 25 2.76 27 2.77 33 2.77 41 2.77 26 2.77 42 2.77 45 2.78 34 2.78 53 2.79 62 2.79 49 2.81 44 0.827 0.328 0.158- 42 2.76 35 2.77 29 2.77 48 2.77 41 2.77 36 2.77 46 2.77 24 2.77 18 2.77 58 2.79 59 2.80 60 2.82 45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 46 2.77 38 2.77 47 2.77 23 2.77 41 2.78 43 2.78 61 2.80 62 2.80 63 2.80 46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 24 2.77 23 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.80 63 2.81 47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 46 2.78 28 2.78 48 2.79 63 2.79 32 2.79 54 2.79 48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77 47 2.79 59 2.80 54 2.80 52 2.81 49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.76 42 2.78 53 2.79 62 2.79 33 2.80 43 2.81 51 2.82 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.81 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 50 2.76 33 2.76 34 2.79 53 2.80 55 2.81 49 2.82 52 0.661 0.161 0.238- 49 2.74 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.162 0.659 0.237- 68 2.70 47 2.78 62 2.79 49 2.79 43 2.79 55 2.80 54 2.80 63 2.80 51 2.80 34 2.80 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.80 40 2.80 55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.161 0.160 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81 35 2.81 59 0.911 0.161 0.237- 58 2.76 60 2.77 52 2.77 54 2.77 57 2.77 63 2.77 48 2.80 44 2.80 46 2.80 60 0.661 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.77 42 2.82 44 2.82 41 2.83 61 0.411 0.910 0.237- 62 2.76 63 2.76 56 2.77 64 2.77 50 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.412 0.661 0.237- 66 2.30 64 2.76 61 2.76 60 2.77 63 2.78 41 2.78 53 2.79 43 2.79 49 2.79 45 2.80 63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.80 45 2.80 46 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 38 2.81 36 2.81 65 0.600 0.340 0.326- 71 1.00 66 2.22 66 0.452 0.561 0.309- 69 1.01 65 2.22 62 2.30 67 0.243 0.505 0.328- 70 1.00 68 1.57 68 0.115 0.656 0.328- 70 0.97 67 1.57 53 2.70 69 0.428 0.593 0.341- 66 1.01 70 0.155 0.568 0.312- 68 0.97 67 1.00 71 0.596 0.345 0.361- 65 1.00 72 0.346 0.450 0.380- 73 0.460 0.480 0.381- 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) 0.660177230 0.662549590 0.001145010 0.410318150 0.912661990 0.000991190 0.410388230 0.662628880 0.001304740 0.160257020 0.912577810 0.001363300 0.910215010 0.412470800 0.001213990 0.910480190 0.162429910 0.001253330 0.660331390 0.412618210 0.001205720 0.160221690 0.162563700 0.000940480 0.910368750 0.912598520 0.001497580 0.910088110 0.662678350 0.001168330 0.660131670 0.912625050 0.001203360 0.160402520 0.662535710 0.001253810 0.660307920 0.162513590 0.001208060 0.410459350 0.412521090 0.001386990 0.410353360 0.162432480 0.001226700 0.160370270 0.412433620 0.001192370 0.743650800 0.745597310 0.080068030 0.743521950 0.495481510 0.080234530 0.493522610 0.745834000 0.080147460 0.993706400 0.495605840 0.079885640 0.493752540 0.995495900 0.080187390 0.243874140 0.245419660 0.080003690 0.243954080 0.995539920 0.079992710 0.993987100 0.245200280 0.080142190 0.493586430 0.495775670 0.080349840 0.243675670 0.745390020 0.080436800 0.243838360 0.495553930 0.080171520 0.994136760 0.745337590 0.080331980 0.744054300 0.245344320 0.080148970 0.743717940 0.995535630 0.080249890 0.493789000 0.245548480 0.080252490 0.994429500 0.994433370 0.080675220 0.328137510 0.327938770 0.157726790 0.077102670 0.577843240 0.157364810 0.076628350 0.327718510 0.157377940 0.826923880 0.577776820 0.157525160 0.577610670 0.078605380 0.157921030 0.577413030 0.828103510 0.157832250 0.327272360 0.078272290 0.157775420 0.826987130 0.828944900 0.157761430 0.577420240 0.577820760 0.158057620 0.578368680 0.328104280 0.157974010 0.327643110 0.577900600 0.158039430 0.826981860 0.328042970 0.158068030 0.327359220 0.828414360 0.157857650 0.077145550 0.077904650 0.157845270 0.078350930 0.826492320 0.159020340 0.827628750 0.078178490 0.157998440 0.413790530 0.408057060 0.236821280 0.411732010 0.159724050 0.237036500 0.160552790 0.406702900 0.235014620 0.661329820 0.160523370 0.237549080 0.161705260 0.658716510 0.236873350 0.909782050 0.911675360 0.237304430 0.908089360 0.661546060 0.235692800 0.660227520 0.911368450 0.237005970 0.160980510 0.159504420 0.236947190 0.909934310 0.410516850 0.237047330 0.910734710 0.160724970 0.237172360 0.661411170 0.410188100 0.238201520 0.411158290 0.910405120 0.236976840 0.411853080 0.660918430 0.236677530 0.161375230 0.911357470 0.237220280 0.660515650 0.660625970 0.237086070 0.600458800 0.340197770 0.326072630 0.452172460 0.560660270 0.308505650 0.243388550 0.504941740 0.328405320 0.115189370 0.656314280 0.327933170 0.427704770 0.592923880 0.341441340 0.155491840 0.568428490 0.311717850 0.596165710 0.344628550 0.360534620 0.345635100 0.449976510 0.380214820 0.459742930 0.479698290 0.381349910 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) 0.66017723 0.66254959 0.00114501 0.41031815 0.91266199 0.00099119 0.41038823 0.66262888 0.00130474 0.16025702 0.91257781 0.00136330 0.91021501 0.41247080 0.00121399 0.91048019 0.16242991 0.00125333 0.66033139 0.41261821 0.00120572 0.16022169 0.16256370 0.00094048 0.91036875 0.91259852 0.00149758 0.91008811 0.66267835 0.00116833 0.66013167 0.91262505 0.00120336 0.16040252 0.66253571 0.00125381 0.66030792 0.16251359 0.00120806 0.41045935 0.41252109 0.00138699 0.41035336 0.16243248 0.00122670 0.16037027 0.41243362 0.00119237 0.74365080 0.74559731 0.08006803 0.74352195 0.49548151 0.08023453 0.49352261 0.74583400 0.08014746 0.99370640 0.49560584 0.07988564 0.49375254 0.99549590 0.08018739 0.24387414 0.24541966 0.08000369 0.24395408 0.99553992 0.07999271 0.99398710 0.24520028 0.08014219 0.49358643 0.49577567 0.08034984 0.24367567 0.74539002 0.08043680 0.24383836 0.49555393 0.08017152 0.99413676 0.74533759 0.08033198 0.74405430 0.24534432 0.08014897 0.74371794 0.99553563 0.08024989 0.49378900 0.24554848 0.08025249 0.99442950 0.99443337 0.08067522 0.32813751 0.32793877 0.15772679 0.07710267 0.57784324 0.15736481 0.07662835 0.32771851 0.15737794 0.82692388 0.57777682 0.15752516 0.57761067 0.07860538 0.15792103 0.57741303 0.82810351 0.15783225 0.32727236 0.07827229 0.15777542 0.82698713 0.82894490 0.15776143 0.57742024 0.57782076 0.15805762 0.57836868 0.32810428 0.15797401 0.32764311 0.57790060 0.15803943 0.82698186 0.32804297 0.15806803 0.32735922 0.82841436 0.15785765 0.07714555 0.07790465 0.15784527 0.07835093 0.82649232 0.15902034 0.82762875 0.07817849 0.15799844 0.41379053 0.40805706 0.23682128 0.41173201 0.15972405 0.23703650 0.16055279 0.40670290 0.23501462 0.66132982 0.16052337 0.23754908 0.16170526 0.65871651 0.23687335 0.90978205 0.91167536 0.23730443 0.90808936 0.66154606 0.23569280 0.66022752 0.91136845 0.23700597 0.16098051 0.15950442 0.23694719 0.90993431 0.41051685 0.23704733 0.91073471 0.16072497 0.23717236 0.66141117 0.41018810 0.23820152 0.41115829 0.91040512 0.23697684 0.41185308 0.66091843 0.23667753 0.16137523 0.91135747 0.23722028 0.66051565 0.66062597 0.23708607 0.60045880 0.34019777 0.32607263 0.45217246 0.56066027 0.30850565 0.24338855 0.50494174 0.32840532 0.11518937 0.65631428 0.32793317 0.42770477 0.59292388 0.34144134 0.15549184 0.56842849 0.31171785 0.59616571 0.34462855 0.36053462 0.34563510 0.44997651 0.38021482 0.45974293 0.47969829 0.38134991 position of ions in cartesian coordinates (Angst): 10.99212792 6.36149387 0.03326530 9.60845092 8.76295713 0.02879646 8.22318211 6.36225517 0.03790584 6.83558185 8.76214887 0.03960715 12.37797246 3.96035331 0.03526934 10.99482357 1.55957666 0.03641226 9.60835523 3.96176868 0.03502907 2.67752522 1.56086125 0.02732321 15.15210944 8.76234772 0.04350831 13.76357831 6.36273016 0.03394281 12.37790334 8.76260245 0.03496051 5.45109937 6.36136060 0.03642621 8.22165283 1.56038012 0.03509706 6.83751085 3.96083617 0.04029541 5.44998230 1.55960134 0.03563859 4.06431366 3.95999633 0.03464123 12.37796173 7.15887956 2.32616944 10.99002901 4.75738365 2.33100667 9.60612789 7.16115214 2.32847707 13.76448789 4.75857741 2.32087057 10.99266510 9.55828991 2.32963714 4.06427925 2.35640575 2.32430021 8.22341889 9.55871257 2.32398121 12.37948955 2.35429936 2.32832397 8.22064988 4.76020804 2.33435670 6.83363899 7.15688925 2.33688310 5.45048911 4.75807899 2.32917607 15.15363446 7.15638584 2.33383782 9.60930838 2.35568237 2.32852094 13.76422642 9.55867138 2.33145291 6.83577410 2.35764262 2.33152845 16.53772977 9.54808799 2.34380977 5.45593917 3.14871597 4.58234377 4.05807399 5.54818278 4.57182738 2.66626158 3.14660113 4.57220884 12.37089762 5.54754505 4.57648594 6.83965591 0.75473240 4.58798691 10.99226931 7.95106582 4.58540764 4.06233396 0.75153423 4.58375659 13.76393629 7.95914446 4.58335015 9.60491961 5.54796694 4.59195518 8.23114431 3.15030512 4.58952611 6.83610845 5.54873353 4.59142672 10.98715359 3.14971645 4.59225762 8.22167123 7.95405046 4.58614557 1.28716535 0.74800432 4.58578590 5.45028680 7.93559592 4.61992452 9.60921460 0.75063360 4.59023586 6.84969718 3.91797463 6.88022953 5.45025321 1.53359625 6.88648219 4.03456928 3.90497261 6.82774170 8.22194985 1.54127095 6.90137387 5.44437118 6.32469041 6.88174229 15.14048726 8.75348396 6.89426620 13.73514158 6.35185844 6.84744446 12.37200012 8.75053716 6.88559522 2.66897922 1.53148746 6.88388752 12.36402874 3.94159239 6.88679683 10.98819416 1.54320662 6.89042925 9.60685545 3.93843589 6.92032883 9.60525462 8.74128771 6.88474892 8.22994096 6.34583222 6.87605324 6.84121443 8.75043173 6.89182144 10.98521645 6.34302416 6.88792232 8.54309487 3.26642120 9.47319657 8.12118185 5.38319987 8.96283342 5.49754296 4.84821639 9.54096684 4.91533758 6.30162531 9.52724974 8.02876273 5.69298009 9.91969467 4.87497659 5.45778672 9.05615558 8.52005962 3.30896349 10.47440052 6.32644316 4.32046575 11.04615781 7.75630628 4.60584049 11.07913491 -------------------------------------------------------------------------------------------------------- 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 4606 (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) : 0.4229633E+04 (-0.2539435E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.099179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433027 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405531.16266518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34923814 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00361539 eigenvalues EBANDS = 2471.46594461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.63296464 eV energy without entropy = 4229.62934925 energy(sigma->0) = 4229.63175951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.4335400E+04 (-0.3932457E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.099179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433027 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405531.16266518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34923814 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00100093 eigenvalues EBANDS = -1863.92963819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.76723448 eV energy without entropy = -105.76623355 energy(sigma->0) = -105.76690084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3209218E+03 (-0.3006109E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.099179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433027 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405531.16266518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34923814 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00552405 eigenvalues EBANDS = -2184.85797822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.68904953 eV energy without entropy = -426.69457358 energy(sigma->0) = -426.69089088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8453650E+01 (-0.8355669E+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 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.099179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433027 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405531.16266518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34923814 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01029592 eigenvalues EBANDS = -2193.31640035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14269980 eV energy without entropy = -435.15299571 energy(sigma->0) = -435.14613177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.2856883E+00 (-0.2846451E+00) number of electron 674.0000010 magnetization 69.7863519 augmentation part 188.7234281 magnetization 54.6309041 DIPCOR: dipole corrections for dipol direction 3 min pos 232, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14316.099179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.011993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10004E+02 rms(broyden)= 0.10004E+02 rms(prec ) = 0.10071E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66433027 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405531.16266518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34923814 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01038875 eigenvalues EBANDS = -2193.60218152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.42838814 eV energy without entropy = -435.43877689 energy(sigma->0) = -435.43185105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9725 total energy-change (2. order) : 0.5722789E+02 (-0.1142752E+02) number of electron 674.0000011 magnetization 66.4588337 augmentation part 198.5603101 magnetization 48.0585477 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.146246 electrons x Angstroem Tr[quadrupol] -14306.752693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000626 eV added-field ion interaction -0.093999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68054E+01 rms(broyden)= 0.68052E+01 rms(prec ) = 0.70072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 1.0638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55771332 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404798.22582296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.68899537 PAW double counting = 52129.66129490 -50420.87976739 entropy T*S EENTRO = -0.00057778 eigenvalues EBANDS = -2787.46290995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.20049679 eV energy without entropy = -378.19991901 energy(sigma->0) = -378.20030420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10044 total energy-change (2. order) :-0.1380041E+03 (-0.1769195E+02) number of electron 674.0000010 magnetization 63.5338738 augmentation part 194.1261825 magnetization 52.5747879 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -1.862115 electrons x Angstroem Tr[quadrupol] -14328.568893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.101443 eV added-field ion interaction -32.138382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93192E+01 rms(broyden)= 0.93190E+01 rms(prec ) = 0.10646E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8639 1.3867 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.41251260 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405594.40554318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.68691737 PAW double counting = 57334.51790968 -55671.80294957 entropy T*S EENTRO = 0.01298210 eigenvalues EBANDS = -2037.08702735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -516.20462066 eV energy without entropy = -516.21760275 energy(sigma->0) = -516.20894802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10087 total energy-change (2. order) : 0.8624669E+02 (-0.7374458E+01) number of electron 674.0000011 magnetization 62.0632567 augmentation part 199.8106935 magnetization 49.4000602 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 1.648911 electrons x Angstroem Tr[quadrupol] -14319.385796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.079543 eV added-field ion interaction 8.779673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58907E+01 rms(broyden)= 0.58904E+01 rms(prec ) = 0.74164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 1.6963 0.5205 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.35246762 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405079.47417447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.92274504 PAW double counting = 60410.62521892 -58781.22827969 entropy T*S EENTRO = 0.00159049 eigenvalues EBANDS = -2477.61807371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.95792809 eV energy without entropy = -429.95951858 energy(sigma->0) = -429.95845825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.3867475E+02 (-0.4514021E+01) number of electron 674.0000010 magnetization 59.7274614 augmentation part 199.3852818 magnetization 47.0817921 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.408621 electrons x Angstroem Tr[quadrupol] -14311.192646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.169725 eV added-field ion interaction -20.011220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75057E+01 rms(broyden)= 0.75055E+01 rms(prec ) = 0.10467E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8273 2.1504 0.7282 0.3057 0.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.47139269 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404866.33538161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.66393093 PAW double counting = 61278.81206621 -59657.34427267 entropy T*S EENTRO = 0.00767208 eigenvalues EBANDS = -2692.36866247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -468.63267713 eV energy without entropy = -468.64034921 energy(sigma->0) = -468.63523449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) : 0.7062345E+02 (-0.4696953E+01) number of electron 674.0000011 magnetization 57.8824052 augmentation part 201.5453239 magnetization 39.0659057 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.279159 electrons x Angstroem Tr[quadrupol] -14319.059696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.047869 eV added-field ion interaction 10.627465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45866E+01 rms(broyden)= 0.45862E+01 rms(prec ) = 0.53423E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 2.3059 0.7460 0.3231 0.2696 0.1057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.23193326 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405032.33507172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.48689267 PAW double counting = 62364.44756486 -60752.63142175 entropy T*S EENTRO = 0.00188755 eigenvalues EBANDS = -2479.67159192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.00922933 eV energy without entropy = -398.01111688 energy(sigma->0) = -398.00985851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9621 total energy-change (2. order) : 0.2220515E+02 (-0.8145145E+00) number of electron 674.0000011 magnetization 56.9360666 augmentation part 201.5010947 magnetization 41.2815851 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.309871 electrons x Angstroem Tr[quadrupol] -14319.335524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002809 eV added-field ion interaction 2.574458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23847E+01 rms(broyden)= 0.23847E+01 rms(prec ) = 0.25940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7102 1.9971 0.7804 0.7804 0.2981 0.2981 0.1074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.22398691 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405077.32704192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.19167915 PAW double counting = 62918.03453988 -61309.72962452 entropy T*S EENTRO = 0.01282090 eigenvalues EBANDS = -2400.67101517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.80407705 eV energy without entropy = -375.81689795 energy(sigma->0) = -375.80835068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) : 0.3003969E+00 (-0.6731555E+00) number of electron 674.0000011 magnetization 55.8651314 augmentation part 201.1896723 magnetization 39.7686354 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.214596 electrons x Angstroem Tr[quadrupol] -14317.428333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001347 eV added-field ion interaction 2.423177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17513E+01 rms(broyden)= 0.17512E+01 rms(prec ) = 0.20114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 1.9609 0.8079 0.8079 0.5571 0.2793 0.2793 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.07416728 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405047.60767436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12609017 PAW double counting = 62106.53066765 -60487.44293999 entropy T*S EENTRO = -0.00289630 eigenvalues EBANDS = -2440.64167232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.50368017 eV energy without entropy = -375.50078387 energy(sigma->0) = -375.50271474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10049 total energy-change (2. order) :-0.1779772E+01 (-0.2196798E+00) number of electron 674.0000011 magnetization 54.2136119 augmentation part 200.9768638 magnetization 38.3266724 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.053376 electrons x Angstroem Tr[quadrupol] -14317.886735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 0.602714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13169E+01 rms(broyden)= 0.13168E+01 rms(prec ) = 0.13912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6791 2.0081 0.9004 0.9004 0.7104 0.2917 0.2917 0.1072 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25496793 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405069.47827258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.57984970 PAW double counting = 62126.41393600 -60506.70603527 entropy T*S EENTRO = -0.00607262 eigenvalues EBANDS = -2416.80240352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28345265 eV energy without entropy = -377.27738003 energy(sigma->0) = -377.28142844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10220 total energy-change (2. order) :-0.3482196E+01 (-0.1160173E+00) number of electron 674.0000011 magnetization 51.9567015 augmentation part 200.7930407 magnetization 35.3613251 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.132882 electrons x Angstroem Tr[quadrupol] -14318.798956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000517 eV added-field ion interaction -1.500474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12010E+01 rms(broyden)= 0.12009E+01 rms(prec ) = 0.13685E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6616 2.0091 1.0133 1.0133 0.6563 0.3627 0.2850 0.2850 0.1072 0.2227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15134723 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405111.11296944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.88691370 PAW double counting = 62277.24671453 -60658.27550530 entropy T*S EENTRO = -0.00511078 eigenvalues EBANDS = -2373.11761591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.76564827 eV energy without entropy = -380.76053749 energy(sigma->0) = -380.76394468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) :-0.5419659E+01 (-0.1679393E+00) number of electron 674.0000011 magnetization 49.4356639 augmentation part 200.5328039 magnetization 33.2264993 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.171931 electrons x Angstroem Tr[quadrupol] -14319.708662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000865 eV added-field ion interaction -2.967366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11469E+01 rms(broyden)= 0.11468E+01 rms(prec ) = 0.13905E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 1.9572 1.2416 1.2416 0.6526 0.5626 0.5626 0.2847 0.2847 0.1072 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.68410669 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405154.35652885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32583018 PAW double counting = 62232.64828679 -60611.95324626 entropy T*S EENTRO = -0.00018686 eigenvalues EBANDS = -2332.99414670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.18530730 eV energy without entropy = -386.18512044 energy(sigma->0) = -386.18524501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.4870241E+01 (-0.2171224E+00) number of electron 674.0000011 magnetization 46.6963397 augmentation part 200.2033209 magnetization 31.5200456 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.066960 electrons x Angstroem Tr[quadrupol] -14320.529944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -0.955888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85976E+00 rms(broyden)= 0.85973E+00 rms(prec ) = 0.92912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7317 1.8004 1.5057 1.5057 0.9381 0.5783 0.5783 0.1072 0.2863 0.2863 0.2589 0.2035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69631895 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405184.82199498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.31541768 PAW double counting = 62093.77127298 -60470.69182214 entropy T*S EENTRO = 0.00634788 eigenvalues EBANDS = -2308.79166683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.05554876 eV energy without entropy = -391.06189663 energy(sigma->0) = -391.05766472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10701 total energy-change (2. order) :-0.4309059E+01 (-0.9425320E-01) number of electron 674.0000011 magnetization 45.3978568 augmentation part 200.0960719 magnetization 30.8160388 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.017016 electrons x Angstroem Tr[quadrupol] -14321.282252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 0.141371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67128E+00 rms(broyden)= 0.67125E+00 rms(prec ) = 0.68775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7117 1.7191 1.7191 1.3955 0.9762 0.5394 0.5394 0.5180 0.1072 0.2850 0.2850 0.2537 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79370015 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405206.59279921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.21212450 PAW double counting = 62030.01317631 -60405.93610219 entropy T*S EENTRO = -0.00008067 eigenvalues EBANDS = -2290.31520477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.36460818 eV energy without entropy = -395.36452751 energy(sigma->0) = -395.36458129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.1336756E+01 (-0.2468480E-01) number of electron 674.0000011 magnetization 42.2659736 augmentation part 200.0794318 magnetization 28.0289934 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.017117 electrons x Angstroem Tr[quadrupol] -14321.506396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.011002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62606E+00 rms(broyden)= 0.62606E+00 rms(prec ) = 0.64249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7427 2.0682 2.0682 0.9287 0.9287 0.7464 0.7464 0.7326 0.1072 0.2854 0.2854 0.3110 0.2439 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64132706 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405210.42030486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.29978666 PAW double counting = 62025.69660560 -60401.68149698 entropy T*S EENTRO = -0.00363988 eigenvalues EBANDS = -2286.69421972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.70136443 eV energy without entropy = -396.69772455 energy(sigma->0) = -396.70015114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11542 total energy-change (2. order) :-0.2853617E+01 (-0.7370277E-01) number of electron 674.0000011 magnetization 39.0832913 augmentation part 200.1190661 magnetization 25.9233082 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.008207 electrons x Angstroem Tr[quadrupol] -14321.733632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.054250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60279E+00 rms(broyden)= 0.60278E+00 rms(prec ) = 0.62142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7592 2.3534 2.2450 0.9928 0.9928 0.7784 0.7784 0.7142 0.1072 0.3912 0.2855 0.2855 0.2744 0.2020 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.70658560 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405210.64155062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.39953932 PAW double counting = 61999.07010229 -60375.15618531 entropy T*S EENTRO = -0.01293645 eigenvalues EBANDS = -2287.38111350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.55498096 eV energy without entropy = -399.54204451 energy(sigma->0) = -399.55066881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11860 total energy-change (2. order) :-0.2416341E+01 (-0.7928361E-01) number of electron 674.0000011 magnetization 36.6248577 augmentation part 200.1603272 magnetization 24.7521260 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.059332 electrons x Angstroem Tr[quadrupol] -14321.754458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -1.555091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54756E+00 rms(broyden)= 0.54755E+00 rms(prec ) = 0.56896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7417 2.4412 2.2675 1.0478 1.0478 0.8232 0.8232 0.5484 0.4641 0.1072 0.2855 0.2855 0.3250 0.2520 0.2037 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.09714383 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405207.51236356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.82488711 PAW double counting = 61960.30121633 -60336.29911430 entropy T*S EENTRO = -0.02071014 eigenvalues EBANDS = -2289.82295935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.97132238 eV energy without entropy = -401.95061224 energy(sigma->0) = -401.96441900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11424 total energy-change (2. order) :-0.2101244E+01 (-0.4435188E-01) number of electron 674.0000011 magnetization 31.8873339 augmentation part 200.1575537 magnetization 21.0828756 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.069570 electrons x Angstroem Tr[quadrupol] -14321.801623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -2.446157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49817E+00 rms(broyden)= 0.49816E+00 rms(prec ) = 0.51025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8026 2.8490 2.0880 1.2977 1.2977 0.9380 0.9380 0.5770 0.5770 0.6137 0.1072 0.2854 0.2854 0.3270 0.2506 0.2022 0.2075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.20603950 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405202.75297095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.20839048 PAW double counting = 61933.38849569 -60309.28352354 entropy T*S EENTRO = -0.01963883 eigenvalues EBANDS = -2294.27993660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07256654 eV energy without entropy = -404.05292771 energy(sigma->0) = -404.06602027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12849 total energy-change (2. order) :-0.3550174E+01 (-0.1271787E+00) number of electron 674.0000011 magnetization 23.6042785 augmentation part 200.0895419 magnetization 14.4375536 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.044938 electrons x Angstroem Tr[quadrupol] -14322.028946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -1.848231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44217E+00 rms(broyden)= 0.44216E+00 rms(prec ) = 0.45440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 5.4749 2.0232 1.6063 1.6063 0.9464 0.9464 0.7025 0.5949 0.5949 0.1072 0.4039 0.2854 0.2854 0.3141 0.2492 0.2025 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80404804 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405195.86666295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.31330534 PAW double counting = 61916.88405378 -60293.08411164 entropy T*S EENTRO = -0.00842733 eigenvalues EBANDS = -2302.12552329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.62274035 eV energy without entropy = -407.61431302 energy(sigma->0) = -407.61993124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14127 total energy-change (2. order) :-0.3691649E+01 (-0.2504135E+00) number of electron 674.0000011 magnetization 22.4097976 augmentation part 200.0413110 magnetization 17.1905692 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.002027 electrons x Angstroem Tr[quadrupol] -14322.256694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.077327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62056E+00 rms(broyden)= 0.62054E+00 rms(prec ) = 0.66681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 5.7611 2.0641 1.6398 1.6398 0.9496 0.9496 0.6978 0.5990 0.5990 0.4220 0.1072 0.2854 0.2854 0.3176 0.2492 0.2025 0.2056 0.1030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.57501021 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405175.66951954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.25903682 PAW double counting = 61865.25174798 -60242.12114489 entropy T*S EENTRO = -0.02508467 eigenvalues EBANDS = -2324.04501337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.31438976 eV energy without entropy = -411.28930509 energy(sigma->0) = -411.30602820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10531 total energy-change (2. order) :-0.1351746E+01 (-0.8105305E-02) number of electron 674.0000011 magnetization 22.5378463 augmentation part 200.0173672 magnetization 17.9170374 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.011359 electrons x Angstroem Tr[quadrupol] -14322.135688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.433298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56241E+00 rms(broyden)= 0.56241E+00 rms(prec ) = 0.58794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9057 5.7213 2.0461 1.6256 1.6256 0.9472 0.9472 0.7047 0.5973 0.5973 0.4266 0.1072 0.2854 0.2854 0.3186 0.2494 0.2024 0.2059 0.1568 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.21903561 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405169.61891960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88322506 PAW double counting = 61846.86955585 -60223.82490114 entropy T*S EENTRO = -0.02359464 eigenvalues EBANDS = -2329.63111412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66613528 eV energy without entropy = -412.64254063 energy(sigma->0) = -412.65827040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10983 total energy-change (2. order) :-0.2175409E+00 (-0.1298633E-02) number of electron 674.0000011 magnetization 22.9727627 augmentation part 200.0202025 magnetization 18.2794218 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.010468 electrons x Angstroem Tr[quadrupol] -14322.143590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.399283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56260E+00 rms(broyden)= 0.56260E+00 rms(prec ) = 0.58960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 5.6876 2.0549 1.6174 1.6174 0.9449 0.9449 0.7098 0.5966 0.5966 0.3869 0.4315 0.2854 0.2854 0.3197 0.1072 0.2492 0.2024 0.2059 0.1472 0.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25305114 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405170.54037153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66483042 PAW double counting = 61849.36274683 -60226.31616840 entropy T*S EENTRO = -0.02414120 eigenvalues EBANDS = -2328.74420114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88367617 eV energy without entropy = -412.85953497 energy(sigma->0) = -412.87562910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.1140293E+00 (-0.4766992E-03) number of electron 674.0000011 magnetization 23.1884804 augmentation part 200.0173174 magnetization 18.2577418 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.009432 electrons x Angstroem Tr[quadrupol] -14322.192022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.359769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55750E+00 rms(broyden)= 0.55750E+00 rms(prec ) = 0.58538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8805 5.6221 2.0673 1.6084 1.6084 0.9920 0.9417 0.9417 0.7083 0.5959 0.5959 0.4167 0.1072 0.2854 0.2854 0.3172 0.2839 0.2839 0.2494 0.2057 0.2024 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29256582 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405173.20771270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78162875 PAW double counting = 61850.93445351 -60227.83669149 entropy T*S EENTRO = -0.02582172 eigenvalues EBANDS = -2326.16864670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76964685 eV energy without entropy = -412.74382512 energy(sigma->0) = -412.76103961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10342 total energy-change (2. order) : 0.3241356E-01 (-0.1379312E-03) number of electron 674.0000011 magnetization 26.4486884 augmentation part 200.0153262 magnetization 21.3999323 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.010077 electrons x Angstroem Tr[quadrupol] -14322.208656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.384380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55407E+00 rms(broyden)= 0.55407E+00 rms(prec ) = 0.58162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 5.6663 2.8723 2.0506 1.5848 1.5848 0.9303 0.9303 0.6890 0.6034 0.6034 0.5411 0.5411 0.4093 0.1072 0.2854 0.2854 0.3186 0.2502 0.2395 0.2044 0.2028 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26795509 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405174.21528567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.81783882 PAW double counting = 61851.62613174 -60228.51215604 entropy T*S EENTRO = -0.02656495 eigenvalues EBANDS = -2325.15572997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.73723328 eV energy without entropy = -412.71066833 energy(sigma->0) = -412.72837830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15983 total energy-change (2. order) : 0.4235719E+00 (-0.7921365E-02) number of electron 674.0000011 magnetization 29.8036699 augmentation part 200.0442617 magnetization 22.8022868 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.028512 electrons x Angstroem Tr[quadrupol] -14322.384190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.087569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50495E+00 rms(broyden)= 0.50494E+00 rms(prec ) = 0.53056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0419 5.9926 4.7714 1.9940 1.5736 1.5736 0.9197 0.9197 0.7312 0.7312 0.6978 0.6047 0.6047 0.4886 0.1072 0.2854 0.2854 0.3290 0.2709 0.2554 0.2422 0.2047 0.2026 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56474532 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405185.25346098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37650684 PAW double counting = 61874.52476818 -60251.47072481 entropy T*S EENTRO = -0.02381374 eigenvalues EBANDS = -2313.49225985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.31366135 eV energy without entropy = -412.28984761 energy(sigma->0) = -412.30572343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17127 total energy-change (2. order) :-0.4991415E-01 (-0.1206714E-01) number of electron 674.0000011 magnetization 37.0576514 augmentation part 200.0900477 magnetization 28.3298100 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.045656 electrons x Angstroem Tr[quadrupol] -14322.437428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -1.741545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53865E+00 rms(broyden)= 0.53864E+00 rms(prec ) = 0.56723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 8.2364 6.1368 1.8834 1.6090 1.6090 0.9736 0.9736 0.8621 0.8621 0.6897 0.5962 0.5962 0.5677 0.1072 0.2854 0.2854 0.3416 0.3028 0.2580 0.2474 0.2050 0.2025 0.1804 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91073214 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405189.42431675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.68332906 PAW double counting = 61897.76405526 -60274.94529630 entropy T*S EENTRO = -0.00964849 eigenvalues EBANDS = -2308.80300811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36357550 eV energy without entropy = -412.35392700 energy(sigma->0) = -412.36035933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17779 total energy-change (2. order) : 0.7467373E+00 (-0.3243115E-01) number of electron 674.0000011 magnetization 31.0275856 augmentation part 200.1088481 magnetization 20.7239773 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.060962 electrons x Angstroem Tr[quadrupol] -14322.360515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction -2.325377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83236E+00 rms(broyden)= 0.83235E+00 rms(prec ) = 0.84619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0501 6.9274 5.2021 1.9678 1.5581 1.5581 0.8828 0.8828 0.8658 0.8658 0.7849 0.5944 0.5944 0.3876 0.5712 0.1072 0.2854 0.2854 0.3477 0.3070 0.2558 0.2471 0.2050 0.2025 0.1778 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32685167 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405189.35535237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.21734633 PAW double counting = 61939.45231888 -60317.22474325 entropy T*S EENTRO = 0.00601014 eigenvalues EBANDS = -2308.49984727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.61683816 eV energy without entropy = -411.62284831 energy(sigma->0) = -411.61884154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16400 total energy-change (2. order) :-0.1401296E+01 (-0.1145493E-01) number of electron 674.0000011 magnetization 22.3986645 augmentation part 200.1368248 magnetization 13.0454856 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.054150 electrons x Angstroem Tr[quadrupol] -14322.132488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -2.065523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55932E+00 rms(broyden)= 0.55932E+00 rms(prec ) = 0.57795E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 8.5902 2.0510 2.0510 2.0850 1.6323 1.6323 0.9862 0.9862 0.8119 0.7390 0.7390 0.5794 0.5794 0.6037 0.4758 0.1072 0.2854 0.2854 0.3372 0.3060 0.2549 0.2476 0.2048 0.2026 0.1887 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58672932 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405176.08590785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.39563987 PAW double counting = 61886.85776554 -60264.29119941 entropy T*S EENTRO = -0.01010646 eigenvalues EBANDS = -2321.93163306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01813433 eV energy without entropy = -413.00802788 energy(sigma->0) = -413.01476552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17823 total energy-change (2. order) :-0.3300651E+00 (-0.4671140E-01) number of electron 674.0000011 magnetization 16.5883235 augmentation part 200.1432315 magnetization 10.3293804 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.029979 electrons x Angstroem Tr[quadrupol] -14321.214905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.143537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48929E+00 rms(broyden)= 0.48926E+00 rms(prec ) = 0.51138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1585 11.5163 2.2445 2.2445 2.1503 1.7556 1.7556 1.0606 1.0606 0.7354 0.7354 0.6932 0.6932 0.5929 0.5929 0.5667 0.1072 0.2854 0.2854 0.3494 0.3102 0.2682 0.2566 0.2471 0.2048 0.2026 0.1768 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50877393 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405134.23191523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63489018 PAW double counting = 61784.09435859 -60161.20726975 entropy T*S EENTRO = -0.02712768 eigenvalues EBANDS = -2364.58048717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.34819943 eV energy without entropy = -413.32107175 energy(sigma->0) = -413.33915687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17501 total energy-change (2. order) :-0.4213658E+00 (-0.2205680E-01) number of electron 674.0000011 magnetization 10.9124828 augmentation part 200.1311951 magnetization 7.4469644 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.015552 electrons x Angstroem Tr[quadrupol] -14320.266553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.454025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57553E+00 rms(broyden)= 0.57551E+00 rms(prec ) = 0.60249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 14.6227 2.1998 2.1998 2.1766 1.8031 1.8031 1.1290 1.1290 0.7756 0.7756 0.6070 0.6070 0.6267 0.6267 0.5700 0.3865 0.1072 0.2854 0.2854 0.3307 0.2988 0.2579 0.2473 0.2048 0.2025 0.1767 0.1879 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.10635515 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405093.96880430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86318332 PAW double counting = 61737.74549023 -60115.12990429 entropy T*S EENTRO = -0.01772673 eigenvalues EBANDS = -2405.82873637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.76956528 eV energy without entropy = -413.75183854 energy(sigma->0) = -413.76365637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17082 total energy-change (2. order) :-0.9247053E+00 (-0.1559944E-01) number of electron 674.0000011 magnetization 6.9092111 augmentation part 200.1446917 magnetization 5.2597839 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.045768 electrons x Angstroem Tr[quadrupol] -14319.481409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 1.199571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42674E+00 rms(broyden)= 0.42673E+00 rms(prec ) = 0.44280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 17.3176 2.0929 2.0929 2.1781 1.8038 1.8038 1.1969 1.1969 0.7706 0.7706 0.6195 0.6195 0.5916 0.5916 0.5530 0.4762 0.1072 0.2854 0.2854 0.3434 0.2953 0.2953 0.2498 0.2462 0.2048 0.2026 0.1888 0.1768 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85184716 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405060.33192540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60709442 PAW double counting = 61713.69451619 -60091.44434279 entropy T*S EENTRO = 0.01040370 eigenvalues EBANDS = -2439.54244159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69427061 eV energy without entropy = -414.70467431 energy(sigma->0) = -414.69773851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15307 total energy-change (2. order) :-0.8897957E+00 (-0.4932356E-02) number of electron 674.0000011 magnetization 6.2244350 augmentation part 200.1699170 magnetization 5.0855664 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.056210 electrons x Angstroem Tr[quadrupol] -14318.997383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction 0.634717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23833E+00 rms(broyden)= 0.23833E+00 rms(prec ) = 0.25165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 17.5742 2.0899 2.0899 2.1637 1.7983 1.7983 1.2106 1.2106 0.7582 0.7582 0.6135 0.6135 0.6032 0.6032 0.5578 0.1072 0.3189 0.3189 0.3770 0.2854 0.2854 0.3254 0.2909 0.2588 0.2474 0.2049 0.2025 0.1869 0.1766 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28696252 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405039.77721559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.52750165 PAW double counting = 61715.16425821 -60093.22190826 entropy T*S EENTRO = 0.01422783 eigenvalues EBANDS = -2459.03847039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58406632 eV energy without entropy = -415.59829415 energy(sigma->0) = -415.58880893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10844 total energy-change (2. order) :-0.2864855E+00 (-0.3008781E-03) number of electron 674.0000011 magnetization 5.6009890 augmentation part 200.1759752 magnetization 4.5634631 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.056945 electrons x Angstroem Tr[quadrupol] -14318.853743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 0.643009 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20857E+00 rms(broyden)= 0.20856E+00 rms(prec ) = 0.22135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 18.1247 2.1248 2.1248 2.0679 1.7825 1.7825 1.2505 1.2505 0.7392 0.7392 0.7202 0.7202 0.6567 0.6567 0.6205 0.6205 0.5682 0.4594 0.1072 0.2854 0.2854 0.3460 0.3080 0.2880 0.2536 0.2471 0.2048 0.2026 0.1877 0.1768 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.29525201 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405034.74874282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.21023812 PAW double counting = 61723.46425529 -60101.61292517 entropy T*S EENTRO = 0.01206019 eigenvalues EBANDS = -2463.95126716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87055183 eV energy without entropy = -415.88261202 energy(sigma->0) = -415.87457189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12359 total energy-change (2. order) :-0.2599820E+00 (-0.8004256E-03) number of electron 674.0000011 magnetization 3.5047844 augmentation part 200.1898416 magnetization 2.6070681 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.074953 electrons x Angstroem Tr[quadrupol] -14318.663156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 3.753587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18249E+00 rms(broyden)= 0.18249E+00 rms(prec ) = 0.19739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 20.1417 2.1245 2.1245 1.8399 1.8399 1.6718 1.6718 1.5258 1.0141 1.0141 0.6783 0.6783 0.7173 0.7173 0.5908 0.5908 0.5765 0.5765 0.1072 0.2854 0.2854 0.3575 0.3214 0.3072 0.2702 0.2532 0.2471 0.2048 0.2026 0.1876 0.1767 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.40576042 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -405023.22650482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88870619 PAW double counting = 61754.24054806 -60132.66758431 entropy T*S EENTRO = 0.00977922 eigenvalues EBANDS = -2478.24181627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13053381 eV energy without entropy = -416.14031303 energy(sigma->0) = -416.13379355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15308 total energy-change (2. order) :-0.3921275E+00 (-0.3372712E-02) number of electron 674.0000011 magnetization 2.7407339 augmentation part 200.2251888 magnetization 2.2724296 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.109331 electrons x Angstroem Tr[quadrupol] -14317.827741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction 7.106219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11509E+00 rms(broyden)= 0.11508E+00 rms(prec ) = 0.11948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 20.9062 2.3041 2.3041 1.8092 1.8092 1.7120 1.7120 1.4372 1.0569 1.0569 0.7367 0.7367 0.6821 0.6821 0.5749 0.5749 0.6032 0.5238 0.5238 0.1072 0.2854 0.2854 0.3487 0.3120 0.2917 0.2588 0.2474 0.2513 0.2048 0.2026 0.1877 0.1767 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.75820673 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404990.92273873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27101151 PAW double counting = 61810.48314407 -60189.55420615 entropy T*S EENTRO = 0.00196087 eigenvalues EBANDS = -2513.02061736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52266135 eV energy without entropy = -416.52462222 energy(sigma->0) = -416.52331498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12909 total energy-change (2. order) :-0.1156733E+00 (-0.7955462E-03) number of electron 674.0000011 magnetization 2.3784677 augmentation part 200.2337100 magnetization 2.0765548 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.123127 electrons x Angstroem Tr[quadrupol] -14317.481622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction 8.737628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99528E-01 rms(broyden)= 0.99526E-01 rms(prec ) = 0.10341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 21.4574 2.3377 2.3377 1.7893 1.7893 1.7268 1.7268 1.4652 1.1067 1.1067 0.8271 0.8271 0.6349 0.6349 0.5872 0.5872 0.6271 0.5857 0.5857 0.1072 0.2854 0.2854 0.3506 0.3223 0.2994 0.2791 0.2528 0.2474 0.2393 0.2048 0.2026 0.1877 0.1767 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.38952189 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404978.03862173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08159463 PAW double counting = 61814.29656419 -60193.42832181 entropy T*S EENTRO = 0.00034967 eigenvalues EBANDS = -2527.39999920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63833465 eV energy without entropy = -416.63868432 energy(sigma->0) = -416.63845121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.4919089E-01 (-0.3338643E-03) number of electron 674.0000011 magnetization 1.9809129 augmentation part 200.2371540 magnetization 1.7452778 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.128454 electrons x Angstroem Tr[quadrupol] -14317.239506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction 9.115682 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92315E-01 rms(broyden)= 0.92314E-01 rms(prec ) = 0.96462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 21.9715 2.3226 2.3226 1.7772 1.7772 1.7026 1.7026 1.5822 1.1327 1.1327 0.8801 0.8801 0.6382 0.6382 0.5957 0.5957 0.6486 0.6141 0.6141 0.1072 0.3892 0.2854 0.2854 0.3535 0.3034 0.3034 0.2648 0.2528 0.2469 0.2048 0.2026 0.1767 0.1668 0.1875 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76753680 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404970.07864244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01238394 PAW double counting = 61807.75040345 -60186.76959792 entropy T*S EENTRO = -0.00006498 eigenvalues EBANDS = -2535.83012210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68752554 eV energy without entropy = -416.68746056 energy(sigma->0) = -416.68750388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11204 total energy-change (2. order) :-0.6596739E-01 (-0.3079317E-03) number of electron 674.0000011 magnetization 1.2185889 augmentation part 200.2388224 magnetization 1.0476947 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.133112 electrons x Angstroem Tr[quadrupol] -14317.001065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000518 eV added-field ion interaction 9.446228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70302E-01 rms(broyden)= 0.70301E-01 rms(prec ) = 0.72287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 22.7840 2.5983 2.5983 1.7917 1.7917 1.9007 1.5198 1.5198 1.1493 1.0121 1.0121 0.7912 0.7912 0.6582 0.6582 0.6841 0.6841 0.5966 0.5966 0.5284 0.1072 0.2854 0.2854 0.3590 0.3313 0.3076 0.2838 0.2548 0.2469 0.2469 0.2048 0.2026 0.1877 0.1767 0.1668 0.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.09804700 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404962.61147133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94020051 PAW double counting = 61798.47514767 -60177.32887892 entropy T*S EENTRO = -0.00067513 eigenvalues EBANDS = -2543.78644042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75349293 eV energy without entropy = -416.75281780 energy(sigma->0) = -416.75326788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12346 total energy-change (2. order) :-0.1060832E+00 (-0.7211366E-03) number of electron 674.0000011 magnetization 0.6585012 augmentation part 200.2398876 magnetization 0.6247667 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.133669 electrons x Angstroem Tr[quadrupol] -14316.539469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction 8.688139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58534E-01 rms(broyden)= 0.58532E-01 rms(prec ) = 0.60482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 23.3862 2.8899 2.8899 1.8079 1.8079 1.9938 1.4645 1.4645 1.3951 1.0812 1.0812 0.7849 0.7849 0.6590 0.6590 0.6857 0.6857 0.5944 0.5944 0.5361 0.4370 0.1072 0.2854 0.2854 0.3500 0.3124 0.3043 0.2777 0.2544 0.2469 0.2431 0.2048 0.2026 0.1877 0.1767 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.33995390 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404949.86962459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82560108 PAW double counting = 61792.34923124 -60171.00559361 entropy T*S EENTRO = -0.00077089 eigenvalues EBANDS = -2555.95895096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85957613 eV energy without entropy = -416.85880524 energy(sigma->0) = -416.85931917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12167 total energy-change (2. order) :-0.7797862E-01 (-0.6886918E-03) number of electron 674.0000011 magnetization 0.3392976 augmentation part 200.2420863 magnetization 0.3952271 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.134436 electrons x Angstroem Tr[quadrupol] -14316.113534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction 7.935741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56351E-01 rms(broyden)= 0.56350E-01 rms(prec ) = 0.59768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 23.8860 3.6725 2.1954 2.1954 1.8167 1.8167 1.7587 1.4754 1.4754 1.1055 1.1055 0.8236 0.8236 0.7810 0.7810 0.6474 0.6474 0.5948 0.5948 0.5846 0.5846 0.1072 0.2854 0.2854 0.3634 0.3465 0.3102 0.2957 0.2718 0.2538 0.2470 0.2402 0.2048 0.2026 0.1877 0.1767 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.58755039 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404938.02768892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73693547 PAW double counting = 61792.40810539 -60170.95261822 entropy T*S EENTRO = -0.00077321 eigenvalues EBANDS = -2567.14964336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93755475 eV energy without entropy = -416.93678154 energy(sigma->0) = -416.93729701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12040 total energy-change (2. order) :-0.5153573E-01 (-0.6829903E-03) number of electron 674.0000011 magnetization -0.0056753 augmentation part 200.2414904 magnetization 0.0771104 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.130458 electrons x Angstroem Tr[quadrupol] -14315.751468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000498 eV added-field ion interaction 6.922474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47654E-01 rms(broyden)= 0.47653E-01 rms(prec ) = 0.51722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4153 24.1960 4.3546 1.8191 1.8191 2.1526 2.1526 2.0007 1.4845 1.4845 1.0772 1.0772 0.8465 0.8465 0.8349 0.8349 0.6484 0.6484 0.5939 0.5939 0.5887 0.5887 0.4607 0.1072 0.2854 0.2854 0.3581 0.3353 0.3070 0.2994 0.2704 0.2535 0.2470 0.2390 0.2048 0.2026 0.1877 0.1767 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.57431428 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404928.04143349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67111221 PAW double counting = 61790.55819945 -60169.06077389 entropy T*S EENTRO = -0.00033087 eigenvalues EBANDS = -2576.15075587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98909048 eV energy without entropy = -416.98875960 energy(sigma->0) = -416.98898019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12153 total energy-change (2. order) :-0.7881307E-01 (-0.7052242E-03) number of electron 674.0000011 magnetization -0.3826118 augmentation part 200.2446361 magnetization -0.2646964 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.119670 electrons x Angstroem Tr[quadrupol] -14315.452543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction 5.992983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32785E-01 rms(broyden)= 0.32784E-01 rms(prec ) = 0.33761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 24.5358 5.0470 2.3360 2.3360 1.8193 1.8193 2.0477 1.4913 1.4913 1.0716 1.0716 0.9858 0.9858 0.8062 0.8062 0.6515 0.6515 0.5916 0.5916 0.6626 0.5898 0.5898 0.1072 0.2854 0.2854 0.3770 0.3508 0.3128 0.3128 0.2924 0.2682 0.2533 0.2471 0.2391 0.2048 0.2026 0.1877 0.1767 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.64490186 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404919.80466142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57559731 PAW double counting = 61789.64366328 -60168.16338953 entropy T*S EENTRO = -0.00005097 eigenvalues EBANDS = -2583.42454179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06790355 eV energy without entropy = -417.06785258 energy(sigma->0) = -417.06788656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12253 total energy-change (2. order) :-0.8722764E-01 (-0.7091229E-03) number of electron 674.0000011 magnetization -0.4496196 augmentation part 200.2476029 magnetization -0.2899517 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.100648 electrons x Angstroem Tr[quadrupol] -14315.184504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction 4.439765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36639E-01 rms(broyden)= 0.36638E-01 rms(prec ) = 0.40666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 24.7368 6.2456 2.4304 2.4304 1.8185 1.8185 2.0819 1.4988 1.4988 1.1766 1.1766 1.0075 1.0075 0.8046 0.8046 0.6505 0.6505 0.7061 0.5925 0.5925 0.6069 0.6069 0.4886 0.1072 0.2854 0.2854 0.3616 0.3472 0.3133 0.2974 0.2894 0.2651 0.2534 0.2470 0.2387 0.2048 0.2026 0.1877 0.1767 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.09180684 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404913.27338006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48402822 PAW double counting = 61788.84119401 -60167.36936584 entropy T*S EENTRO = 0.00038919 eigenvalues EBANDS = -2588.39038124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15513119 eV energy without entropy = -417.15552037 energy(sigma->0) = -417.15526092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11730 total energy-change (2. order) :-0.5659523E-01 (-0.3857836E-03) number of electron 674.0000011 magnetization -0.3494435 augmentation part 200.2463877 magnetization -0.1968343 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.090640 electrons x Angstroem Tr[quadrupol] -14315.066553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 3.727857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31077E-01 rms(broyden)= 0.31077E-01 rms(prec ) = 0.33173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 24.8177 8.2109 2.4358 2.4358 2.2165 1.8183 1.8183 1.4965 1.4965 1.2303 1.2303 1.0361 1.0361 0.8277 0.8277 0.8072 0.6496 0.6496 0.5932 0.5932 0.6163 0.6163 0.6046 0.1072 0.3872 0.2854 0.2854 0.3508 0.3252 0.3054 0.2990 0.2707 0.2472 0.2548 0.2520 0.2387 0.2026 0.2048 0.1877 0.1767 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37995403 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404910.71334755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43570829 PAW double counting = 61789.52259194 -60168.04786803 entropy T*S EENTRO = 0.00038195 eigenvalues EBANDS = -2590.24972476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21172642 eV energy without entropy = -417.21210837 energy(sigma->0) = -417.21185374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11945 total energy-change (2. order) :-0.8022312E-01 (-0.4099688E-03) number of electron 674.0000011 magnetization -0.3268987 augmentation part 200.2412444 magnetization -0.2131663 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.080628 electrons x Angstroem Tr[quadrupol] -14314.995640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000190 eV added-field ion interaction 3.075535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22324E-01 rms(broyden)= 0.22323E-01 rms(prec ) = 0.23587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 24.8040 9.0588 2.5866 2.5866 2.2516 1.8180 1.8180 1.4850 1.4850 1.2425 1.2425 1.0264 1.0264 0.8408 0.8408 0.6498 0.6498 0.7410 0.7410 0.6996 0.5927 0.5927 0.5413 0.5413 0.1072 0.2854 0.2854 0.3664 0.3556 0.3223 0.3067 0.2962 0.2698 0.2026 0.2048 0.2536 0.2465 0.2465 0.2385 0.1877 0.1767 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.72768211 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404909.54285138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36392326 PAW double counting = 61791.75800852 -60170.31028298 entropy T*S EENTRO = 0.00018291 eigenvalues EBANDS = -2590.74918968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29194954 eV energy without entropy = -417.29213245 energy(sigma->0) = -417.29201051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11050 total energy-change (2. order) :-0.4722585E-01 (-0.1126287E-03) number of electron 674.0000011 magnetization -0.3452330 augmentation part 200.2408103 magnetization -0.2421365 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.072012 electrons x Angstroem Tr[quadrupol] -14314.973984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000152 eV added-field ion interaction 2.531993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16680E-01 rms(broyden)= 0.16679E-01 rms(prec ) = 0.17311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 24.8939 9.9574 2.8152 2.8152 1.8181 1.8181 2.1481 1.4758 1.4758 1.4145 1.2797 1.0159 1.0159 0.8744 0.8744 0.8218 0.8218 0.6507 0.6507 0.6898 0.5927 0.5927 0.5858 0.5858 0.1072 0.4108 0.2854 0.2854 0.3659 0.3489 0.3152 0.3074 0.2930 0.2695 0.2026 0.2048 0.2536 0.2467 0.2446 0.2382 0.1877 0.1767 0.1669 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18417906 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404909.44399894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31274575 PAW double counting = 61792.10035939 -60170.69634812 entropy T*S EENTRO = -0.00005965 eigenvalues EBANDS = -2590.25663059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33917539 eV energy without entropy = -417.33911574 energy(sigma->0) = -417.33915551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11137 total energy-change (2. order) :-0.4530401E-01 (-0.8788060E-04) number of electron 674.0000011 magnetization -0.2681285 augmentation part 200.2423286 magnetization -0.1669809 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.063702 electrons x Angstroem Tr[quadrupol] -14314.960629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction 2.049743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18720E-01 rms(broyden)= 0.18720E-01 rms(prec ) = 0.20603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5716 24.7901 10.8031 2.6695 2.6695 1.8308 1.8308 1.9364 1.6604 1.6604 0.7805 0.7805 0.8416 0.8416 0.6528 0.6528 0.7497 0.7497 0.6128 0.5820 0.5820 0.1271 0.3807 0.3807 0.3759 0.3426 0.1674 0.1669 0.1771 0.1880 0.2069 0.2024 0.3266 0.3129 0.2917 0.2917 0.2678 0.2547 0.2384 0.2458 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.70196226 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404909.38878950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26349178 PAW double counting = 61790.36599691 -60168.98384498 entropy T*S EENTRO = -0.00019920 eigenvalues EBANDS = -2589.80367438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38447940 eV energy without entropy = -417.38428021 energy(sigma->0) = -417.38441300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10794 total energy-change (2. order) :-0.2742534E-01 (-0.3673870E-04) number of electron 674.0000011 magnetization -0.1919895 augmentation part 200.2416998 magnetization -0.1113440 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.059084 electrons x Angstroem Tr[quadrupol] -14314.959779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 1.901158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12879E-01 rms(broyden)= 0.12879E-01 rms(prec ) = 0.13883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 24.6862 11.1329 2.6501 2.6501 1.8219 1.8219 2.1797 1.6618 1.6618 0.9120 0.9120 0.7692 0.7692 0.7891 0.7891 0.6545 0.6545 0.6633 0.5842 0.5842 0.3999 0.3999 0.1270 0.3903 0.3607 0.3401 0.3210 0.3049 0.2985 0.1772 0.1674 0.1669 0.1880 0.2069 0.2024 0.2761 0.2670 0.2545 0.2381 0.2461 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.55339332 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404909.60576769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23975840 PAW double counting = 61789.32342283 -60167.92728668 entropy T*S EENTRO = -0.00024629 eigenvalues EBANDS = -2589.45575633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41190474 eV energy without entropy = -417.41165845 energy(sigma->0) = -417.41182264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10369 total energy-change (2. order) :-0.9748949E-02 (-0.1397791E-04) number of electron 674.0000011 magnetization -0.1407776 augmentation part 200.2413262 magnetization -0.0805443 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.055569 electrons x Angstroem Tr[quadrupol] -14314.955227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000090 eV added-field ion interaction 1.622254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80956E-02 rms(broyden)= 0.80954E-02 rms(prec ) = 0.89017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 24.6121 11.2575 2.5756 2.5756 2.5361 1.8062 1.8062 1.6652 1.6652 1.1097 0.7854 0.7854 0.7981 0.7981 0.6523 0.6523 0.7102 0.7102 0.6362 0.5157 0.5157 0.3826 0.3826 0.1355 0.3823 0.3421 0.3379 0.1674 0.1668 0.1772 0.1881 0.3219 0.3100 0.2924 0.2024 0.2056 0.2734 0.2661 0.2545 0.2381 0.2461 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.27450103 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404909.91113379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23334479 PAW double counting = 61788.67377382 -60167.26009927 entropy T*S EENTRO = -0.00026496 eigenvalues EBANDS = -2588.89235301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42165369 eV energy without entropy = -417.42138872 energy(sigma->0) = -417.42156537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8588 total energy-change (2. order) :-0.4191779E-02 (-0.5922925E-05) number of electron 674.0000011 magnetization -0.1048877 augmentation part 200.2409221 magnetization -0.0609763 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.052857 electrons x Angstroem Tr[quadrupol] -14314.965699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 1.543093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61566E-02 rms(broyden)= 0.61564E-02 rms(prec ) = 0.70714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 24.5598 11.4150 2.9616 2.4898 2.4898 1.8191 1.8191 1.6359 1.6359 1.2339 0.8398 0.8398 0.8340 0.8340 0.6553 0.6553 0.6280 0.6280 0.6609 0.6350 0.6350 0.5303 0.3855 0.3855 0.3777 0.1395 0.3424 0.3327 0.1674 0.1668 0.1772 0.1881 0.3136 0.3048 0.2933 0.2024 0.2055 0.2691 0.2612 0.2545 0.2381 0.2459 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.19534850 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404910.44795689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23182150 PAW double counting = 61788.11107134 -60166.69021599 entropy T*S EENTRO = -0.00027822 eigenvalues EBANDS = -2588.28621341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42584547 eV energy without entropy = -417.42556725 energy(sigma->0) = -417.42575273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8459 total energy-change (2. order) :-0.3110547E-02 (-0.5366165E-05) number of electron 674.0000011 magnetization -0.0525888 augmentation part 200.2409173 magnetization -0.0219245 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.049911 electrons x Angstroem Tr[quadrupol] -14314.970911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 1.308156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52008E-02 rms(broyden)= 0.52006E-02 rms(prec ) = 0.58759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 24.4566 11.7448 3.4817 2.4666 2.4666 1.8443 1.8443 1.6782 1.6782 1.5642 0.8316 0.8316 0.9254 0.9254 0.7404 0.7404 0.6325 0.6325 0.6772 0.6772 0.5663 0.5663 0.3924 0.3924 0.3869 0.1385 0.3521 0.3390 0.1674 0.1668 0.1772 0.1881 0.2024 0.2056 0.3202 0.3096 0.2947 0.2841 0.2678 0.2546 0.2525 0.2381 0.2458 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.96042082 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404911.01913354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23055394 PAW double counting = 61787.71989360 -60166.29885040 entropy T*S EENTRO = -0.00028113 eigenvalues EBANDS = -2587.48213701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42895601 eV energy without entropy = -417.42867489 energy(sigma->0) = -417.42886230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8650 total energy-change (2. order) :-0.2299651E-02 (-0.6638756E-05) number of electron 674.0000011 magnetization -0.0412190 augmentation part 200.2413688 magnetization -0.0255180 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.046096 electrons x Angstroem Tr[quadrupol] -14315.059988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 2.858586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32732E-02 rms(broyden)= 0.32730E-02 rms(prec ) = 0.36503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 14.9533 11.7618 3.6520 2.1666 2.1666 1.6869 1.6869 1.4243 1.4243 1.2664 0.8386 0.8386 0.9159 0.6569 0.6569 0.6813 0.6813 0.5650 0.4650 0.4650 0.3801 0.3633 0.3275 0.3275 0.3371 0.1571 0.1676 0.1669 0.1820 0.1890 0.2049 0.3174 0.3012 0.2802 0.2680 0.2637 0.2378 0.2385 0.2480 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.51086152 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404911.59391046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22991825 PAW double counting = 61787.92532260 -60166.50947295 entropy T*S EENTRO = -0.00028929 eigenvalues EBANDS = -2588.45426303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43125566 eV energy without entropy = -417.43096637 energy(sigma->0) = -417.43115923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7001 total energy-change (2. order) :-0.3045475E-03 (-0.1702429E-05) number of electron 674.0000011 magnetization -0.0197679 augmentation part 200.2414435 magnetization -0.0071972 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.043620 electrons x Angstroem Tr[quadrupol] -14315.094205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction 3.355788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26911E-02 rms(broyden)= 0.26909E-02 rms(prec ) = 0.32796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 15.1415 11.9210 3.9260 2.1639 2.1639 1.6086 1.6086 1.5536 1.5536 1.1145 1.1145 0.8266 0.8266 0.7472 0.7472 0.6564 0.6564 0.5638 0.5134 0.5134 0.3700 0.3700 0.3795 0.3640 0.1545 0.1673 0.1671 0.1808 0.1885 0.3355 0.3232 0.2048 0.3085 0.2987 0.2770 0.2693 0.2554 0.2356 0.2385 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.00807001 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404911.82452732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23133047 PAW double counting = 61787.94972856 -60166.53128637 entropy T*S EENTRO = -0.00027710 eigenvalues EBANDS = -2588.72517617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43156021 eV energy without entropy = -417.43128311 energy(sigma->0) = -417.43146785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.1697241E-03 (-0.1204612E-05) number of electron 674.0000011 magnetization -0.0185250 augmentation part 200.2412058 magnetization -0.0111054 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.042097 electrons x Angstroem Tr[quadrupol] -14315.118043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.615395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15992E-02 rms(broyden)= 0.15989E-02 rms(prec ) = 0.19098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 15.0621 12.1094 4.0417 2.2734 2.1224 1.5880 1.5880 1.5580 1.5580 1.1576 1.1576 0.8266 0.8266 0.8023 0.8023 0.6582 0.6582 0.5787 0.5787 0.5840 0.4416 0.1516 0.3793 0.3568 0.3568 0.3645 0.1673 0.1670 0.1803 0.1886 0.3348 0.2049 0.3176 0.3038 0.2892 0.2739 0.2700 0.2319 0.2533 0.2458 0.2458 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26768137 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.10732919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23202017 PAW double counting = 61788.06697070 -60166.64935505 entropy T*S EENTRO = -0.00027695 eigenvalues EBANDS = -2588.70201870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43172994 eV energy without entropy = -417.43145299 energy(sigma->0) = -417.43163762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) :-0.1592213E-03 (-0.4333468E-06) number of electron 674.0000011 magnetization -0.0094660 augmentation part 200.2410766 magnetization -0.0024735 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.041867 electrons x Angstroem Tr[quadrupol] -14315.126504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 3.720562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12673E-02 rms(broyden)= 0.12669E-02 rms(prec ) = 0.13126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 15.1076 12.1734 4.1897 1.5838 1.5838 2.2987 2.1259 1.7003 1.7003 1.1641 1.1641 0.8226 0.8226 0.8784 0.8784 0.6525 0.6525 0.6265 0.6265 0.5797 0.5084 0.1189 0.3584 0.3584 0.3796 0.3652 0.3379 0.3297 0.1778 0.1669 0.1669 0.1877 0.2023 0.2120 0.3116 0.2962 0.2799 0.2676 0.2626 0.2376 0.2528 0.2485 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37284870 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.22964969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23223365 PAW double counting = 61788.10002058 -60166.68282017 entropy T*S EENTRO = -0.00028364 eigenvalues EBANDS = -2588.68481630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43188916 eV energy without entropy = -417.43160552 energy(sigma->0) = -417.43179461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6431 total energy-change (2. order) :-0.1007503E-03 (-0.3951737E-06) number of electron 674.0000011 magnetization -0.0078341 augmentation part 200.2409287 magnetization -0.0032386 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.041702 electrons x Angstroem Tr[quadrupol] -14315.127614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 3.705894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10447E-02 rms(broyden)= 0.10442E-02 rms(prec ) = 0.12657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3404 15.8781 12.1299 4.1637 2.3249 2.1339 1.5652 1.5652 1.7024 1.7024 1.2537 1.2537 0.8249 0.8249 0.9149 0.8659 0.6714 0.6714 0.6390 0.6390 0.5706 0.5059 0.1069 0.4041 0.4041 0.3856 0.3742 0.3657 0.1669 0.1669 0.1778 0.1870 0.1928 0.2075 0.3266 0.3192 0.3100 0.2966 0.2376 0.2599 0.2422 0.2498 0.2498 0.2681 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35818063 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.37741956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23273001 PAW double counting = 61788.09950892 -60166.68194349 entropy T*S EENTRO = -0.00028013 eigenvalues EBANDS = -2588.52334400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43198991 eV energy without entropy = -417.43170978 energy(sigma->0) = -417.43189653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3758 total energy-change (2. order) :-0.8585761E-04 (-0.8621782E-07) number of electron 674.0000011 magnetization -0.0123539 augmentation part 200.2408723 magnetization -0.0081034 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.041559 electrons x Angstroem Tr[quadrupol] -14315.125882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 3.693160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70018E-03 rms(broyden)= 0.69957E-03 rms(prec ) = 0.74143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2426 10.9453 10.3418 3.9675 1.7309 1.7309 2.3753 2.1314 1.8371 1.2548 1.0208 0.8722 0.8722 0.8733 0.7576 0.7576 0.6310 0.6310 0.6236 0.6236 0.4644 0.4644 0.0800 0.3812 0.3593 0.3488 0.1667 0.1670 0.1772 0.1874 0.1866 0.3274 0.3050 0.3050 0.2936 0.2736 0.2664 0.2364 0.2479 0.2447 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.34544710 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.41760053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23285094 PAW double counting = 61788.16007515 -60166.74280505 entropy T*S EENTRO = -0.00028689 eigenvalues EBANDS = -2588.47033419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43207577 eV energy without entropy = -417.43178887 energy(sigma->0) = -417.43198013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4694 total energy-change (2. order) :-0.3811636E-03 (-0.1562524E-06) number of electron 674.0000011 magnetization -0.0158137 augmentation part 200.2409017 magnetization -0.0111632 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.041314 electrons x Angstroem Tr[quadrupol] -14315.120275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 3.671451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89603E-03 rms(broyden)= 0.89553E-03 rms(prec ) = 0.97920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 11.5797 10.4333 3.9264 2.4174 2.4174 1.7145 1.7145 1.8324 1.3129 0.8986 0.8986 0.9233 0.9233 0.7625 0.7625 0.6471 0.6471 0.6269 0.6269 0.0724 0.5063 0.4512 0.4512 0.3784 0.3593 0.3459 0.1667 0.1669 0.1772 0.1845 0.1876 0.3228 0.3064 0.3027 0.2937 0.2736 0.2663 0.2364 0.2481 0.2442 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32373829 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.43702913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23267948 PAW double counting = 61788.13859861 -60166.72201412 entropy T*S EENTRO = -0.00028102 eigenvalues EBANDS = -2588.42872674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43245693 eV energy without entropy = -417.43217591 energy(sigma->0) = -417.43236326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3709 total energy-change (2. order) :-0.2133891E-03 (-0.8823446E-07) number of electron 674.0000011 magnetization -0.0133218 augmentation part 200.2409472 magnetization -0.0080392 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.041400 electrons x Angstroem Tr[quadrupol] -14315.117673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 3.679093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84993E-03 rms(broyden)= 0.84943E-03 rms(prec ) = 0.85721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 11.7423 10.3084 3.5878 3.0250 2.5682 1.7316 1.7316 1.8283 1.5650 0.9015 0.9015 0.8834 0.8834 0.8116 0.7886 0.7886 0.6680 0.6680 0.6190 0.6190 0.0725 0.4602 0.4602 0.3853 0.3667 0.1666 0.1670 0.1772 0.1846 0.1876 0.3465 0.3217 0.3192 0.2358 0.2416 0.2438 0.2480 0.3015 0.2955 0.2841 0.2661 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.33138073 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.43254671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23243019 PAW double counting = 61788.12940288 -60166.71306671 entropy T*S EENTRO = -0.00028139 eigenvalues EBANDS = -2588.44056703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43267032 eV energy without entropy = -417.43238892 energy(sigma->0) = -417.43257652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4510 total energy-change (2. order) :-0.2940744E-03 (-0.1331046E-06) number of electron 674.0000011 magnetization -0.0099617 augmentation part 200.2409106 magnetization -0.0053184 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.041415 electrons x Angstroem Tr[quadrupol] -14315.118802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 3.803956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69630E-03 rms(broyden)= 0.69568E-03 rms(prec ) = 0.72475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 11.7408 10.3354 3.6076 3.6076 2.5287 1.7346 1.7346 1.9470 1.7528 0.8765 0.8765 0.9880 0.9880 0.8859 0.7725 0.7725 0.6514 0.6514 0.6116 0.6116 0.0743 0.4798 0.4798 0.4360 0.3726 0.1666 0.1670 0.1771 0.1845 0.1873 0.3501 0.3489 0.3228 0.3062 0.3022 0.2941 0.2311 0.2418 0.2428 0.2476 0.2738 0.2586 0.2666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.45624316 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.42606781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23224489 PAW double counting = 61788.18168380 -60166.76557544 entropy T*S EENTRO = -0.00028012 eigenvalues EBANDS = -2588.57179059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43296439 eV energy without entropy = -417.43268427 energy(sigma->0) = -417.43287102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4030 total energy-change (2. order) :-0.1562159E-03 (-0.9461103E-07) number of electron 674.0000011 magnetization -0.0075803 augmentation part 200.2409047 magnetization -0.0038831 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.041713 electrons x Angstroem Tr[quadrupol] -14315.084061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 3.209081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55062E-03 rms(broyden)= 0.54984E-03 rms(prec ) = 0.58232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 11.8318 10.5337 4.1609 3.5683 2.4762 1.7342 1.7342 2.1823 1.7973 1.1195 0.9047 0.9047 0.8594 0.8594 0.7734 0.7734 0.6622 0.6622 0.6348 0.5701 0.5701 0.0723 0.4553 0.4553 0.3786 0.1665 0.1670 0.1763 0.1846 0.1867 0.3562 0.3486 0.3254 0.3254 0.2154 0.3058 0.2946 0.2899 0.2722 0.2666 0.2414 0.2414 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86136777 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.43924620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23221004 PAW double counting = 61788.19286692 -60166.77692684 entropy T*S EENTRO = -0.00028108 eigenvalues EBANDS = -2587.96368892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43312061 eV energy without entropy = -417.43283953 energy(sigma->0) = -417.43302692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3479 total energy-change (2. order) :-0.1132175E-03 (-0.5114586E-07) number of electron 674.0000011 magnetization -0.0014627 augmentation part 200.2408710 magnetization 0.0014143 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.041747 electrons x Angstroem Tr[quadrupol] -14315.062411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 2.838027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42423E-03 rms(broyden)= 0.42322E-03 rms(prec ) = 0.43714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 11.7174 5.0277 3.4614 2.7309 2.1030 1.5929 1.0544 1.0544 1.2893 1.1858 1.1858 0.8218 0.8218 0.7714 0.7714 0.6625 0.6625 0.5908 0.5908 0.0593 0.5195 0.4397 0.4397 0.3798 0.3587 0.1663 0.1669 0.1846 0.1879 0.2037 0.3235 0.3099 0.2991 0.2369 0.2525 0.2467 0.2418 0.2856 0.2720 0.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49031402 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.45466121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23222968 PAW double counting = 61788.16091023 -60166.74480703 entropy T*S EENTRO = -0.00028051 eigenvalues EBANDS = -2587.57751671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43323383 eV energy without entropy = -417.43295331 energy(sigma->0) = -417.43314032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3979 total energy-change (2. order) :-0.3633674E-04 (-0.6442701E-07) number of electron 674.0000011 magnetization -0.0049479 augmentation part 200.2408346 magnetization -0.0037634 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.041669 electrons x Angstroem Tr[quadrupol] -14315.048434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 2.584044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25827E-03 rms(broyden)= 0.25661E-03 rms(prec ) = 0.28506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0963 11.7594 4.3882 4.2255 2.7335 2.0215 1.6430 1.3488 1.3488 1.3412 1.0408 1.0408 0.8802 0.8802 0.7948 0.7948 0.6731 0.6731 0.0605 0.6048 0.5409 0.5409 0.4650 0.4650 0.3829 0.3644 0.1662 0.1668 0.1797 0.1854 0.1998 0.3308 0.3241 0.2991 0.3040 0.2753 0.2753 0.2664 0.2341 0.2478 0.2434 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.23633127 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.48934567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23239831 PAW double counting = 61788.12069804 -60166.70427990 entropy T*S EENTRO = -0.00028136 eigenvalues EBANDS = -2587.28936858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43327016 eV energy without entropy = -417.43298881 energy(sigma->0) = -417.43317638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2924 total energy-change (2. order) :-0.1473239E-03 (-0.2198163E-07) number of electron 674.0000011 magnetization -0.0057106 augmentation part 200.2408503 magnetization -0.0038869 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.041755 electrons x Angstroem Tr[quadrupol] -14315.032817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 2.340200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29928E-03 rms(broyden)= 0.29785E-03 rms(prec ) = 0.30857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1048 11.7496 4.5476 4.5476 2.8120 2.2129 1.7238 1.5890 1.3059 1.3059 0.9925 0.9925 0.9036 0.9036 0.8150 0.8150 0.6819 0.6819 0.6298 0.6298 0.5946 0.0618 0.4385 0.4385 0.3930 0.3930 0.3609 0.1664 0.1668 0.1757 0.1853 0.1980 0.2206 0.3221 0.3121 0.2951 0.2951 0.2752 0.2752 0.2649 0.2390 0.2476 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.99248699 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.46688441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23219085 PAW double counting = 61788.08896845 -60166.67258546 entropy T*S EENTRO = -0.00028143 eigenvalues EBANDS = -2587.06789018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43341749 eV energy without entropy = -417.43313606 energy(sigma->0) = -417.43332368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3233 total energy-change (2. order) :-0.8218222E-04 (-0.3834739E-07) number of electron 674.0000011 magnetization -0.0046484 augmentation part 200.2408574 magnetization -0.0028057 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.042053 electrons x Angstroem Tr[quadrupol] -14314.961001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 0.976743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40547E-03 rms(broyden)= 0.40441E-03 rms(prec ) = 0.49416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 11.7529 4.8671 4.8671 2.9173 2.3774 1.8166 1.4417 1.3359 1.3359 1.0376 1.0376 1.1638 0.9019 0.9019 0.6980 0.6980 0.6947 0.6947 0.6566 0.6143 0.0406 0.4932 0.4351 0.4351 0.3937 0.3764 0.3581 0.1665 0.1668 0.1763 0.1920 0.1857 0.3228 0.2185 0.3082 0.2990 0.2847 0.2750 0.2750 0.2631 0.2390 0.2434 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62902919 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.45795321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23210293 PAW double counting = 61788.07475247 -60166.65835020 entropy T*S EENTRO = -0.00028058 eigenvalues EBANDS = -2585.71337797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43349967 eV energy without entropy = -417.43321909 energy(sigma->0) = -417.43340614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3370 total energy-change (2. order) :-0.6140461E-04 (-0.5007925E-07) number of electron 674.0000011 magnetization -0.0037193 augmentation part 200.2408427 magnetization -0.0021882 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.041860 electrons x Angstroem Tr[quadrupol] -14314.940197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 0.597576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32163E-03 rms(broyden)= 0.32028E-03 rms(prec ) = 0.40799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1577 11.8683 5.6629 5.6629 2.9179 2.5647 1.8215 1.1445 1.1445 1.5641 1.2660 1.2006 1.2006 0.9067 0.9067 0.7354 0.7354 0.7889 0.6875 0.6875 0.6087 0.6087 0.0293 0.4318 0.4318 0.3969 0.3775 0.3775 0.3598 0.1663 0.1669 0.1758 0.1793 0.1846 0.2193 0.3231 0.3077 0.3000 0.2383 0.2434 0.2468 0.2624 0.2849 0.2759 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24986224 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.44207941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23201950 PAW double counting = 61788.09952747 -60166.68324487 entropy T*S EENTRO = -0.00028344 eigenvalues EBANDS = -2585.34994027 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43356107 eV energy without entropy = -417.43327764 energy(sigma->0) = -417.43346659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3238 total energy-change (2. order) :-0.2669401E-04 (-0.3475478E-07) number of electron 674.0000011 magnetization -0.0026682 augmentation part 200.2408374 magnetization -0.0015297 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.041675 electrons x Angstroem Tr[quadrupol] -14314.939183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 0.594936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33002E-03 rms(broyden)= 0.32873E-03 rms(prec ) = 0.45463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 11.3962 6.7179 6.2162 2.8639 2.3375 1.7543 1.6854 1.3948 1.0350 1.0350 0.9612 0.8459 0.8459 0.0303 0.6454 0.6454 0.7277 0.6522 0.6522 0.4754 0.3857 0.3857 0.4394 0.1666 0.1662 0.1744 0.1824 0.3736 0.3736 0.3445 0.3253 0.3211 0.2294 0.2956 0.2386 0.2439 0.2498 0.2671 0.2807 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24722285 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.44449642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23201685 PAW double counting = 61788.10383917 -60166.68764736 entropy T*S EENTRO = -0.00028324 eigenvalues EBANDS = -2585.34481733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43358777 eV energy without entropy = -417.43330452 energy(sigma->0) = -417.43349335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2333 total energy-change (2. order) :-0.1760447E-05 (-0.5948233E-08) number of electron 674.0000011 magnetization -0.0026682 augmentation part 200.2408374 magnetization -0.0015297 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.041648 electrons x Angstroem Tr[quadrupol] -14314.939162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000051 eV added-field ion interaction 0.594539 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24682554 Ewald energy TEWEN = 355047.50994439 -Hartree energ DENC = -404912.45498602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23207420 PAW double counting = 61788.09726474 -60166.68097956 entropy T*S EENTRO = -0.00028320 eigenvalues EBANDS = -2585.33408294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43358953 eV energy without entropy = -417.43330632 energy(sigma->0) = -417.43349513 -------------------------------------------------------------------------------------------------------- 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 -73.9345 2 -73.9249 3 -73.9315 4 -73.9366 5 -73.9294 6 -73.9230 7 -73.9264 8 -73.9236 9 -73.9432 10 -73.9256 11 -73.9363 12 -73.9213 13 -73.9367 14 -73.9411 15 -73.9376 16 -73.9308 17 -74.4536 18 -74.4593 19 -74.4389 20 -74.4444 21 -74.4488 22 -74.4482 23 -74.4360 24 -74.4586 25 -74.4415 26 -74.4437 27 -74.4501 28 -74.4473 29 -74.4578 30 -74.4597 31 -74.4566 32 -74.4463 33 -74.4530 34 -74.4401 35 -74.4680 36 -74.4521 37 -74.4504 38 -74.4418 39 -74.4450 40 -74.4552 41 -74.4371 42 -74.4355 43 -74.4429 44 -74.4332 45 -74.4308 46 -74.4470 47 -74.4942 48 -74.4391 49 -73.9113 50 -73.9369 51 -73.9626 52 -73.9534 53 -74.1129 54 -73.8988 55 -73.9353 56 -73.9484 57 -73.9486 58 -73.9267 59 -73.9449 60 -73.9250 61 -73.9464 62 -73.9507 63 -73.9113 64 -73.9480 65 -40.1800 66 -40.0082 67 -39.6555 68 -40.5475 69 -76.7600 70 -76.8176 71 -76.7432 72 -75.7195 73 -94.8934 E-fermi : -0.2808 XC(G=0): -5.1142 alpha+bet : -5.3829 Fermi energy: -0.2808212826 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4635 1.00000 2 -21.2886 1.00000 3 -20.8523 1.00000 4 -20.6011 1.00000 5 -12.5205 1.00000 6 -9.9366 1.00000 7 -9.8754 1.00000 8 -9.1423 1.00000 9 -8.5258 1.00000 10 -8.0493 1.00000 11 -8.0428 1.00000 12 -8.0402 1.00000 13 -8.0390 1.00000 14 -8.0356 1.00000 15 -8.0323 1.00000 16 -7.4606 1.00000 17 -7.3621 1.00000 18 -7.2109 1.00000 19 -7.1160 1.00000 20 -7.1104 1.00000 21 -7.1063 1.00000 22 -7.0163 1.00000 23 -6.9681 1.00000 24 -6.9659 1.00000 25 -6.9633 1.00000 26 -6.9544 1.00000 27 -6.9502 1.00000 28 -6.9481 1.00000 29 -6.9455 1.00000 30 -6.9355 1.00000 31 -6.8935 1.00000 32 -6.5135 1.00000 33 -6.5064 1.00000 34 -6.5043 1.00000 35 -6.3707 1.00000 36 -6.2081 1.00000 37 -6.2072 1.00000 38 -6.2057 1.00000 39 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3.4040 0.00000 393 3.4224 0.00000 394 3.4360 0.00000 395 3.4682 0.00000 396 3.5194 0.00000 397 3.8435 0.00000 398 4.2610 0.00000 399 4.3886 0.00000 400 4.4224 0.00000 401 4.4352 0.00000 402 4.4616 0.00000 403 4.5511 0.00000 404 4.8684 0.00000 405 5.0304 0.00000 406 5.2176 0.00000 407 5.2414 0.00000 408 5.2687 0.00000 409 5.3077 0.00000 410 5.3302 0.00000 411 5.3384 0.00000 412 5.3873 0.00000 413 5.5928 0.00000 414 5.7103 0.00000 415 5.7254 0.00000 416 5.7726 0.00000 417 5.8374 0.00000 418 5.8404 0.00000 419 5.8891 0.00000 420 5.9332 0.00000 421 6.1148 0.00000 422 6.2315 0.00000 423 6.2836 0.00000 424 6.3218 0.00000 425 6.3560 0.00000 426 6.4037 0.00000 427 6.4065 0.00000 428 6.4328 0.00000 429 6.5016 0.00000 430 6.5989 0.00000 431 6.7714 0.00000 432 6.8026 0.00000 433 6.8505 0.00000 434 6.8745 0.00000 435 6.9071 0.00000 436 7.0469 0.00000 437 7.0593 0.00000 438 7.0926 0.00000 439 7.1026 0.00000 440 7.1217 0.00000 441 7.2333 0.00000 442 7.2760 0.00000 443 7.3343 0.00000 444 7.3790 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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) -37.76515 E6 (eV) : -19.9723 E8 (eV) : -17.7929 % E8 : 47.11 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 390461.49464390144.09870************ -229.34751 -210.28672 -0.21268 Hartree400733.61906400444.68491************ -171.98769 -177.67124 30.60926 E(xc) -2991.76886 -2991.65969 -3009.80314 -0.22383 -0.15226 -0.15985 Local ************************809674.05896 389.21789 391.94767 -36.55896 n-local 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-0.014521 8.22165 1.56038 0.03510 0.004003 0.001506 -0.010893 6.83751 3.96084 0.04030 0.005869 0.000753 -0.019815 5.44998 1.55960 0.03564 0.003278 0.000399 -0.020499 4.06431 3.96000 0.03464 0.000916 0.003557 -0.032939 12.37796 7.15888 2.32617 0.000264 0.000369 0.002601 10.99003 4.75738 2.33101 0.003240 -0.005178 0.003962 9.60613 7.16115 2.32848 0.005722 0.003548 0.000847 13.76449 4.75858 2.32087 -0.002390 -0.001014 -0.014038 10.99267 9.55829 2.32964 -0.000798 -0.001971 0.007404 4.06428 2.35641 2.32430 -0.003207 -0.005429 -0.013383 8.22342 9.55871 2.32398 0.005452 -0.001821 0.011312 12.37949 2.35430 2.32832 -0.005906 -0.014904 -0.008755 8.22065 4.76021 2.33436 0.000565 -0.002814 -0.000692 6.83364 7.15689 2.33688 -0.003604 -0.006171 0.009086 5.45049 4.75808 2.32918 -0.004580 -0.004424 -0.008706 15.15363 7.15639 2.33384 -0.000815 -0.007134 0.010733 9.60931 2.35568 2.32852 0.000837 -0.011601 0.010264 13.76423 9.55867 2.33145 -0.000703 -0.007345 0.011433 6.83577 2.35764 2.33153 0.002248 -0.006133 -0.000706 16.53773 9.54809 2.34381 0.000995 -0.010541 0.018127 5.45594 3.14872 4.58234 -0.016857 -0.019636 -0.023180 4.05807 5.54818 4.57183 -0.006850 -0.016875 -0.029334 2.66626 3.14660 4.57221 -0.012188 -0.011063 -0.024770 12.37090 5.54755 4.57649 0.001481 -0.006578 -0.001775 6.83966 0.75473 4.58799 0.000755 -0.008128 0.005332 10.99227 7.95107 4.58541 -0.001832 -0.002559 0.002757 4.06233 0.75153 4.58376 -0.003883 -0.000811 0.002395 13.76394 7.95914 4.58335 -0.000970 -0.009284 0.008308 9.60492 5.54797 4.59196 0.017967 -0.013769 -0.018080 8.23114 3.15031 4.58953 0.010345 -0.012523 -0.002026 6.83611 5.54873 4.59143 -0.025387 -0.015550 -0.027021 10.98715 3.14972 4.59226 -0.006322 -0.017239 0.014552 8.22167 7.95405 4.58615 -0.002917 0.019437 -0.016597 1.28717 0.74800 4.58579 -0.002985 -0.015605 0.016022 5.45029 7.93560 4.61992 -0.001806 -0.022366 0.019192 9.60921 0.75063 4.59024 -0.001732 -0.013600 0.021763 6.84970 3.91797 6.88023 -0.008213 -0.011846 -0.023143 5.45025 1.53360 6.88648 -0.015068 -0.006122 -0.011020 4.03457 3.90497 6.82774 -0.000874 -0.011060 -0.042129 8.22195 1.54127 6.90137 0.000384 -0.010555 -0.002179 5.44437 6.32469 6.88174 -0.019978 -0.045465 0.063921 15.14049 8.75348 6.89427 -0.003916 -0.023592 0.011369 13.73514 6.35186 6.84744 0.001203 -0.020652 -0.022409 12.37200 8.75054 6.88560 -0.000454 -0.016368 0.005107 2.66898 1.53149 6.88389 -0.010238 -0.002098 -0.010830 12.36403 3.94159 6.88680 -0.004496 -0.011115 -0.021244 10.98819 1.54321 6.89043 -0.004487 -0.009722 0.016765 9.60686 3.93844 6.92033 -0.015546 -0.001768 0.006023 9.60525 8.74129 6.88475 0.000085 0.004073 0.003817 8.22994 6.34583 6.87605 -0.007146 -0.023333 -0.020191 6.84121 8.75043 6.89182 -0.016839 -0.011003 0.019923 10.98522 6.34302 6.88792 0.003452 -0.000642 -0.002593 8.54309 3.26642 9.47320 -0.129121 -0.022022 0.349871 8.12118 5.38320 8.96283 -0.088294 -0.102444 0.093086 5.49754 4.84822 9.54097 -0.001597 0.143259 0.254866 4.91534 6.30163 9.52725 -0.051967 0.328802 0.441687 8.02876 5.69298 9.91969 0.332825 0.516193 0.067673 4.87498 5.45779 9.05616 0.016985 -0.009650 -0.168795 8.52006 3.30896 10.47440 0.380881 -0.178120 -0.448689 6.32644 4.32047 11.04616 -0.738748 -0.140339 -0.129155 7.75631 4.60584 11.07913 0.413539 -0.128498 -0.166825 ----------------------------------------------------------------------------------- total drift: -0.000402 0.000111 -0.002006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1987372930 eV energy without entropy= -455.1984540892 energy(sigma->0) = -455.19864289 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.214 7.203 7.791 9 0.376 0.214 7.201 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.376 0.213 7.203 7.792 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 7.837 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.199 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.198 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.200 7.841 35 0.366 0.275 7.196 7.838 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.198 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.274 7.197 7.836 41 0.365 0.273 7.199 7.837 42 0.365 0.272 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.198 7.836 47 0.366 0.275 7.188 7.830 48 0.365 0.273 7.199 7.837 49 0.375 0.216 7.218 7.810 50 0.375 0.215 7.203 7.793 51 0.371 0.213 7.216 7.800 52 0.377 0.218 7.201 7.795 53 0.356 0.225 7.192 7.773 54 0.374 0.212 7.208 7.794 55 0.375 0.213 7.212 7.799 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.201 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.216 7.201 7.792 60 0.377 0.218 7.206 7.801 61 0.376 0.215 7.202 7.793 62 0.379 0.221 7.214 7.815 63 0.374 0.213 7.207 7.793 64 0.376 0.216 7.202 7.793 65 1.123 0.603 0.328 2.054 66 1.120 0.643 0.325 2.087 67 1.131 0.663 0.339 2.133 68 1.183 0.639 0.360 2.182 69 0.150 0.637 0.000 0.786 70 0.147 0.641 0.000 0.788 71 0.150 0.635 0.000 0.785 72 0.153 0.630 0.000 0.783 73 0.518 0.673 0.106 1.297 -------------------------------------------------- tot 29.36 21.39 462.30 513.05 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): 6118.285 User time (sec): 4968.327 System time (sec): 1149.958 Elapsed time (sec): 6124.419 Maximum memory used (kb): 208508. Average memory used (kb): N/A Minor page faults: 645623 Major page faults: 7 Voluntary context switches: 3373