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 2024.09.28 06:25:21 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.81 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80 23 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 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 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.78 25 2.78 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 17 2.77 27 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 2 2.80 8 2.80 24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 32 2.78 46 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 26 2.77 27 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77 47 2.78 9 2.80 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 22 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78 49 2.78 42 2.78 35 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 55 2.77 44 2.77 38 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77 39 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 62 2.78 43 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 42 2.76 46 2.76 35 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.78 41 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 66 2.72 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 62 2.80 51 2.80 43 2.80 50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 66 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.235- 66 2.24 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.78 53 2.79 43 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.577 0.362 0.331- 71 0.97 66 2.00 73 2.06 66 0.461 0.551 0.303- 69 1.06 65 2.00 62 2.24 49 2.72 60 2.76 67 0.245 0.507 0.331- 70 1.00 68 1.56 68 0.103 0.647 0.330- 70 0.98 67 1.56 69 0.420 0.562 0.337- 66 1.06 70 0.151 0.555 0.316- 68 0.98 67 1.00 71 0.605 0.342 0.363- 65 0.97 72 0.335 0.466 0.392- 73 0.462 0.478 0.386- 65 2.06 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 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660716670 0.663018310 0.000715740 0.410948660 0.913066910 0.000575560 0.410907960 0.663113330 0.000779780 0.160740040 0.913076170 0.001018560 0.910657800 0.412903530 0.000737980 0.911042280 0.162706860 0.001082370 0.660961860 0.412921480 0.000855730 0.160911850 0.162948720 0.000671470 0.910791720 0.913031940 0.001175720 0.910489610 0.663204600 0.000617120 0.660671990 0.913004420 0.000818190 0.160762830 0.663096120 0.000657100 0.660946300 0.162746110 0.000953180 0.411094730 0.412823580 0.000773470 0.410995630 0.162793650 0.000868710 0.160872200 0.412854170 0.000557190 0.744301010 0.745792990 0.079791050 0.744599330 0.495425350 0.079848490 0.494360780 0.746115500 0.079717900 0.994314750 0.495703090 0.079391500 0.494499220 0.995694030 0.079992770 0.244615410 0.245751230 0.079731410 0.244564900 0.996119980 0.079717600 0.994902170 0.245288170 0.079900200 0.494522420 0.495733940 0.079701630 0.244246520 0.745744510 0.079792480 0.244465090 0.495540230 0.079455590 0.994564270 0.745528390 0.079859430 0.744947600 0.245170820 0.079969350 0.744359590 0.995640690 0.080130250 0.494573330 0.245572750 0.079934190 0.994937890 0.994875320 0.080483220 0.328426000 0.328028490 0.157341060 0.077814340 0.578045600 0.156770050 0.077611080 0.328028440 0.157250530 0.827823900 0.577929700 0.157250590 0.578132460 0.078589620 0.157884390 0.577940660 0.828500560 0.157703090 0.327769030 0.078806830 0.157689270 0.827674070 0.829056760 0.157590230 0.578534240 0.578156800 0.157286140 0.579230240 0.327988200 0.157408890 0.327991560 0.578369100 0.157012550 0.828569370 0.327478700 0.157724010 0.327323450 0.829820380 0.157191440 0.077876760 0.078257830 0.157908580 0.078553810 0.827424950 0.158328130 0.828444600 0.078041780 0.158082460 0.413012740 0.409523490 0.235697000 0.411683280 0.160426210 0.236948770 0.160445170 0.409263740 0.235186360 0.661830250 0.160806260 0.237197620 0.161634140 0.660113770 0.236325950 0.910879620 0.911386410 0.237318920 0.909351820 0.661822580 0.235464270 0.661065310 0.911515980 0.237048870 0.161159600 0.160522400 0.236938910 0.910711490 0.410997870 0.236719290 0.911342010 0.160970060 0.237316460 0.662103100 0.410952740 0.236977920 0.411314480 0.911631570 0.236857080 0.412079890 0.662458300 0.235405480 0.161566520 0.911653900 0.237108370 0.661300290 0.661519780 0.236796040 0.577087410 0.362053430 0.330998770 0.460619620 0.550648250 0.303175400 0.244595810 0.507238530 0.331053670 0.103120530 0.647372520 0.330490910 0.420209490 0.562186580 0.336971530 0.151407020 0.555235270 0.315987500 0.604827830 0.342323270 0.362980370 0.335125670 0.466221850 0.391652990 0.461689090 0.477944040 0.386466630 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 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66071667 0.66301831 0.00071574 0.41094866 0.91306691 0.00057556 0.41090796 0.66311333 0.00077978 0.16074004 0.91307617 0.00101856 0.91065780 0.41290353 0.00073798 0.91104228 0.16270686 0.00108237 0.66096186 0.41292148 0.00085573 0.16091185 0.16294872 0.00067147 0.91079172 0.91303194 0.00117572 0.91048961 0.66320460 0.00061712 0.66067199 0.91300442 0.00081819 0.16076283 0.66309612 0.00065710 0.66094630 0.16274611 0.00095318 0.41109473 0.41282358 0.00077347 0.41099563 0.16279365 0.00086871 0.16087220 0.41285417 0.00055719 0.74430101 0.74579299 0.07979105 0.74459933 0.49542535 0.07984849 0.49436078 0.74611550 0.07971790 0.99431475 0.49570309 0.07939150 0.49449922 0.99569403 0.07999277 0.24461541 0.24575123 0.07973141 0.24456490 0.99611998 0.07971760 0.99490217 0.24528817 0.07990020 0.49452242 0.49573394 0.07970163 0.24424652 0.74574451 0.07979248 0.24446509 0.49554023 0.07945559 0.99456427 0.74552839 0.07985943 0.74494760 0.24517082 0.07996935 0.74435959 0.99564069 0.08013025 0.49457333 0.24557275 0.07993419 0.99493789 0.99487532 0.08048322 0.32842600 0.32802849 0.15734106 0.07781434 0.57804560 0.15677005 0.07761108 0.32802844 0.15725053 0.82782390 0.57792970 0.15725059 0.57813246 0.07858962 0.15788439 0.57794066 0.82850056 0.15770309 0.32776903 0.07880683 0.15768927 0.82767407 0.82905676 0.15759023 0.57853424 0.57815680 0.15728614 0.57923024 0.32798820 0.15740889 0.32799156 0.57836910 0.15701255 0.82856937 0.32747870 0.15772401 0.32732345 0.82982038 0.15719144 0.07787676 0.07825783 0.15790858 0.07855381 0.82742495 0.15832813 0.82844460 0.07804178 0.15808246 0.41301274 0.40952349 0.23569700 0.41168328 0.16042621 0.23694877 0.16044517 0.40926374 0.23518636 0.66183025 0.16080626 0.23719762 0.16163414 0.66011377 0.23632595 0.91087962 0.91138641 0.23731892 0.90935182 0.66182258 0.23546427 0.66106531 0.91151598 0.23704887 0.16115960 0.16052240 0.23693891 0.91071149 0.41099787 0.23671929 0.91134201 0.16097006 0.23731646 0.66210310 0.41095274 0.23697792 0.41131448 0.91163157 0.23685708 0.41207989 0.66245830 0.23540548 0.16156652 0.91165390 0.23710837 0.66130029 0.66151978 0.23679604 0.57708741 0.36205343 0.33099877 0.46061962 0.55064825 0.30317540 0.24459581 0.50723853 0.33105367 0.10312053 0.64737252 0.33049091 0.42020949 0.56218658 0.33697153 0.15140702 0.55523527 0.31598750 0.60482783 0.34232327 0.36298037 0.33512567 0.46622185 0.39165299 0.46168909 0.47794404 0.38646663 position of ions in cartesian coordinates (Angst): 11.00070706 6.36599434 0.02079397 9.61768607 8.76684504 0.01672141 8.23162991 6.36690668 0.02265449 6.84369975 8.76693395 0.02959163 12.38528055 3.96450821 0.02144010 11.00259076 1.56223581 0.03144546 9.61702644 3.96468056 0.02486102 2.68731132 1.56455804 0.01950782 15.15920165 8.76650927 0.03415750 13.77094707 6.36778301 0.01792882 12.38599695 8.76624504 0.02377039 5.45820076 6.36674143 0.01909034 8.23001952 1.56261267 0.02769218 6.84623214 3.96374057 0.02247117 5.45910526 1.56306913 0.02523812 4.07220984 3.96403428 0.01618771 12.38625540 7.16075843 2.31812249 11.00166260 4.75684446 2.31979126 9.61698118 7.16385502 2.31599730 13.77177183 4.75951119 2.30651460 11.00204190 9.56019232 2.32398294 4.07433571 2.35958934 2.31638980 8.23340662 9.56428210 2.31598859 12.39012216 2.35514326 2.32129356 8.23079585 4.75980740 2.31552462 6.84193312 7.16029295 2.31816403 5.45736172 4.75794748 2.30837656 15.15943205 7.15821786 2.32010909 9.61825061 2.35401652 2.32330253 13.77192286 9.55968018 2.32797707 6.84460449 2.35787566 2.32228105 16.54581633 9.55233145 2.33823170 5.45963504 3.14957744 4.57113736 4.06708602 5.55012578 4.55454814 2.67887512 3.14957696 4.56850724 12.38172364 5.54901296 4.56850898 6.84535364 0.75458109 4.58692240 11.00032023 7.95487816 4.58165520 4.07080372 0.75666663 4.58125370 13.77217255 7.96021853 4.57837635 9.61913332 5.55119347 4.56954180 8.24005293 3.14919059 4.57310798 6.84256885 5.55323188 4.56159335 11.00162625 3.14429861 4.58226298 8.22906894 7.96755046 4.56679053 1.29723005 0.75139539 4.58762518 5.45770616 7.94455065 4.59981412 9.61750209 0.74932098 4.59267681 6.84920304 3.93205463 6.84756644 5.45360539 1.54033807 6.88393337 4.04757204 3.92956064 6.83273111 8.22906632 1.54398713 6.89116307 5.45132838 6.33810629 6.86583895 15.15105428 8.75070965 6.89468712 13.75067135 6.35451349 6.84080507 12.38210656 8.75195372 6.88684152 2.67660792 1.54126164 6.88364692 12.37531188 3.94621095 6.87726643 10.99628598 1.54555987 6.89461566 9.61876564 3.94577763 6.88478025 9.61378515 8.75306357 6.88126956 8.24099185 6.36061738 6.83909708 6.84497857 8.75327797 6.88857014 10.99887057 6.35160615 6.87949620 8.40513445 3.47626913 9.61631276 8.15933362 5.28706913 8.80797674 5.52365992 4.87026913 9.61790773 4.73196344 6.21577072 9.60155820 7.77527274 5.39785483 9.78983584 4.75655272 5.33111157 9.18019915 8.60331655 3.28682929 10.54545539 6.29998145 4.47644599 11.37846417 7.76815864 4.58899703 11.22778790 -------------------------------------------------------------------------------------------------------- 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 4613 (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 : 9000 total energy-change (2. order) : 0.4224074E+04 (-0.2538725E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.946981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741388 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404369.17869340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75443028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00089478 eigenvalues EBANDS = 2474.25865413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.07422736 eV energy without entropy = 4224.07512214 energy(sigma->0) = 4224.07452562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4328470E+04 (-0.3926537E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.946981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741388 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404369.17869340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75443028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00049487 eigenvalues EBANDS = -1854.21161595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.39564281 eV energy without entropy = -104.39514794 energy(sigma->0) = -104.39547786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3219031E+03 (-0.3015244E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.946981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741388 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404369.17869340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75443028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00596844 eigenvalues EBANDS = -2176.12121054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.29877410 eV energy without entropy = -426.30474254 energy(sigma->0) = -426.30076358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.8520993E+01 (-0.8412730E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.946981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741388 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404369.17869340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75443028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00930046 eigenvalues EBANDS = -2184.64553602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81976756 eV energy without entropy = -434.82906802 energy(sigma->0) = -434.82286771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.2873066E+00 (-0.2864998E+00) number of electron 674.0000010 magnetization 69.7807429 augmentation part 188.6784564 magnetization 54.6637292 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14340.946981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98670E+01 rms(broyden)= 0.98665E+01 rms(prec ) = 0.99361E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741388 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404369.17869340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.75443028 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00936116 eigenvalues EBANDS = -2184.93290329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10707412 eV energy without entropy = -435.11643528 energy(sigma->0) = -435.11019451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9687 total energy-change (2. order) : 0.5747768E+02 (-0.1154819E+02) number of electron 674.0000010 magnetization 66.5819952 augmentation part 198.5469243 magnetization 48.0671911 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.187291 electrons x Angstroem Tr[quadrupol] -14331.485381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001026 eV added-field ion interaction 1.593748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67915E+01 rms(broyden)= 0.67913E+01 rms(prec ) = 0.70197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0457 1.0457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24504897 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403631.93315591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.26314440 PAW double counting = 51997.25596859 -50288.42991481 entropy T*S EENTRO = 0.00093647 eigenvalues EBANDS = -2784.76282003 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.62939877 eV energy without entropy = -377.63033524 energy(sigma->0) = -377.62971093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) :-0.1592995E+03 (-0.1914546E+02) number of electron 674.0000010 magnetization 63.9279437 augmentation part 192.9658349 magnetization 50.9109393 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.656138 electrons x Angstroem Tr[quadrupol] -14351.445327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.206400 eV added-field ion interaction -46.377165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96682E+01 rms(broyden)= 0.96680E+01 rms(prec ) = 0.11430E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8481 1.3750 0.3212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.06876184 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404395.87839761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.61380313 PAW double counting = 56876.29918330 -55211.73337788 entropy T*S EENTRO = 0.01402275 eigenvalues EBANDS = -2074.04426877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -536.92887969 eV energy without entropy = -536.94290244 energy(sigma->0) = -536.93355394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10199 total energy-change (2. order) : 0.5882420E+02 (-0.9214137E+01) number of electron 674.0000010 magnetization 62.5150085 augmentation part 199.0135578 magnetization 48.6526966 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.796425 electrons x Angstroem Tr[quadrupol] -14347.714825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.228778 eV added-field ion interaction 82.200695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77266E+01 rms(broyden)= 0.77256E+01 rms(prec ) = 0.97505E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7604 1.6101 0.4572 0.2137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.62424407 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403935.35352257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.93324541 PAW double counting = 59772.79623852 -58141.35565375 entropy T*S EENTRO = -0.01333822 eigenvalues EBANDS = -2574.46728813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.10468111 eV energy without entropy = -478.09134289 energy(sigma->0) = -478.10023503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10142 total energy-change (2. order) : 0.5687485E+02 (-0.4127183E+01) number of electron 674.0000010 magnetization 60.3481420 augmentation part 201.0039288 magnetization 50.4255033 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.804070 electrons x Angstroem Tr[quadrupol] -14336.431164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.095217 eV added-field ion interaction -58.413186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57142E+01 rms(broyden)= 0.57132E+01 rms(prec ) = 0.79565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7816 1.9489 0.7330 0.3134 0.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.14392438 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403744.79563567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.52557545 PAW double counting = 60774.82026130 -59154.31295059 entropy T*S EENTRO = 0.01466735 eigenvalues EBANDS = -2558.35706683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.22983107 eV energy without entropy = -421.24449842 energy(sigma->0) = -421.23472019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10458 total energy-change (2. order) : 0.1436506E+02 (-0.4707115E+01) number of electron 674.0000010 magnetization 58.0198465 augmentation part 200.4351812 magnetization 41.2222419 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.100525 electrons x Angstroem Tr[quadrupol] -14351.276750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035433 eV added-field ion interaction 35.633394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49288E+01 rms(broyden)= 0.49285E+01 rms(prec ) = 0.60665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7530 2.2134 0.8166 0.3628 0.2619 0.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.25028790 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404025.29662630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.26869381 PAW double counting = 61568.29091690 -59953.11706904 entropy T*S EENTRO = 0.00665638 eigenvalues EBANDS = -2350.99902539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.86477219 eV energy without entropy = -406.87142857 energy(sigma->0) = -406.86699098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9611 total energy-change (2. order) : 0.2511760E+02 (-0.7981592E+00) number of electron 674.0000010 magnetization 57.0900141 augmentation part 200.6087671 magnetization 42.4219202 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.161623 electrons x Angstroem Tr[quadrupol] -14350.269936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000764 eV added-field ion interaction 3.304223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32945E+01 rms(broyden)= 0.32944E+01 rms(prec ) = 0.38435E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7033 1.9485 0.7975 0.7975 0.2811 0.2811 0.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.95578627 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404070.75276856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.93376337 PAW double counting = 62212.04106652 -60601.25227352 entropy T*S EENTRO = 0.01036266 eigenvalues EBANDS = -2246.41450479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.74717451 eV energy without entropy = -381.75753717 energy(sigma->0) = -381.75062873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.5676584E+01 (-0.5735462E+00) number of electron 674.0000010 magnetization 55.9624540 augmentation part 200.9564752 magnetization 40.5877115 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.300422 electrons x Angstroem Tr[quadrupol] -14346.544693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002640 eV added-field ion interaction 10.623567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26187E+01 rms(broyden)= 0.26186E+01 rms(prec ) = 0.32802E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6660 1.8460 0.8965 0.8965 0.1135 0.3686 0.2706 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.27325347 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403986.24934669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.72545342 PAW double counting = 61678.93342157 -60060.43773954 entropy T*S EENTRO = -0.00177670 eigenvalues EBANDS = -2342.04524970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.07059063 eV energy without entropy = -376.06881393 energy(sigma->0) = -376.06999840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10309 total energy-change (2. order) : 0.2106829E+01 (-0.3464502E+00) number of electron 674.0000010 magnetization 54.6962041 augmentation part 200.8693805 magnetization 38.4965470 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.144836 electrons x Angstroem Tr[quadrupol] -14344.703095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction 3.393159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15772E+01 rms(broyden)= 0.15771E+01 rms(prec ) = 0.17621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6485 1.9340 0.9106 0.9106 0.5811 0.2715 0.2715 0.1136 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.04487218 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403951.59019708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.95450919 PAW double counting = 61554.61448496 -59933.36633819 entropy T*S EENTRO = -0.00453940 eigenvalues EBANDS = -2368.34794641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.96376121 eV energy without entropy = -373.95922181 energy(sigma->0) = -373.96224807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10265 total energy-change (2. order) :-0.1952828E+01 (-0.1592512E+00) number of electron 674.0000010 magnetization 53.5813778 augmentation part 200.8262572 magnetization 37.6103126 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.180706 electrons x Angstroem Tr[quadrupol] -14344.070266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000955 eV added-field ion interaction -2.616036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12558E+01 rms(broyden)= 0.12557E+01 rms(prec ) = 0.13674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6083 1.9577 0.9099 0.9099 0.5157 0.2980 0.2980 0.1136 0.2362 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.03533598 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403949.87212627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.52308971 PAW double counting = 61677.77231366 -60057.23884138 entropy T*S EENTRO = -0.01713321 eigenvalues EBANDS = -2362.85062120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.91658916 eV energy without entropy = -375.89945595 energy(sigma->0) = -375.91087809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.4309867E+01 (-0.9168964E-01) number of electron 674.0000010 magnetization 51.2083864 augmentation part 200.7815242 magnetization 35.0433254 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.234361 electrons x Angstroem Tr[quadrupol] -14344.480206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001607 eV added-field ion interaction -1.994283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11571E+01 rms(broyden)= 0.11570E+01 rms(prec ) = 0.12969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6560 2.0029 0.9533 0.9533 0.6648 0.6648 0.4578 0.2745 0.2745 0.1136 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65643769 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403960.64369739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.32080058 PAW double counting = 61722.36408412 -60102.10552034 entropy T*S EENTRO = -0.00556620 eigenvalues EBANDS = -2353.54438852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.22645652 eV energy without entropy = -380.22089031 energy(sigma->0) = -380.22460112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) :-0.5997837E+01 (-0.2434668E+00) number of electron 674.0000010 magnetization 48.0819143 augmentation part 200.5902466 magnetization 32.6532656 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.089529 electrons x Angstroem Tr[quadrupol] -14345.408336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction -0.494723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11568E+01 rms(broyden)= 0.11568E+01 rms(prec ) = 0.12245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7291 2.1784 1.3580 1.3580 0.9105 0.5577 0.5577 0.1136 0.2784 0.2784 0.2019 0.2278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15736992 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403990.87725623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.51254996 PAW double counting = 61775.52967909 -60155.60092338 entropy T*S EENTRO = -0.00108207 eigenvalues EBANDS = -2326.67602431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.22429345 eV energy without entropy = -386.22321139 energy(sigma->0) = -386.22393277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11309 total energy-change (2. order) :-0.5166178E+01 (-0.1914503E+00) number of electron 674.0000010 magnetization 46.3079272 augmentation part 200.4123453 magnetization 31.3164726 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.032153 electrons x Angstroem Tr[quadrupol] -14345.923832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 0.465473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10255E+01 rms(broyden)= 0.10255E+01 rms(prec ) = 0.11082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7239 2.2516 1.4366 1.4366 0.9774 0.4990 0.4990 0.4886 0.1136 0.2754 0.2754 0.1987 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11776953 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404015.08458352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.43457447 PAW double counting = 61822.78342133 -60203.10042102 entropy T*S EENTRO = -0.00579635 eigenvalues EBANDS = -2305.26682917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.39047118 eV energy without entropy = -391.38467483 energy(sigma->0) = -391.38853906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10358 total energy-change (2. order) :-0.1537022E+01 (-0.6056974E-01) number of electron 674.0000010 magnetization 43.9829714 augmentation part 200.3325569 magnetization 29.3642805 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.000529 electrons x Angstroem Tr[quadrupol] -14345.666418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87088E+00 rms(broyden)= 0.87087E+00 rms(prec ) = 0.92192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 2.2329 1.4131 1.2632 1.2632 0.6354 0.6354 0.5600 0.1136 0.2757 0.2757 0.3058 0.2184 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64151642 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404012.06917666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.85693668 PAW double counting = 61758.24212004 -60137.62248625 entropy T*S EENTRO = -0.00161606 eigenvalues EBANDS = -2309.70618088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.92749316 eV energy without entropy = -392.92587711 energy(sigma->0) = -392.92695448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11238 total energy-change (2. order) :-0.3246293E+01 (-0.8975011E-01) number of electron 674.0000010 magnetization 42.5235385 augmentation part 200.2581483 magnetization 28.6046432 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.026511 electrons x Angstroem Tr[quadrupol] -14345.029034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.383800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72467E+00 rms(broyden)= 0.72466E+00 rms(prec ) = 0.80757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 2.0956 2.0956 1.0630 1.0630 0.7171 0.7171 0.4531 0.4531 0.1136 0.2785 0.2785 0.1992 0.2339 0.2272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.26850680 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -404002.12514784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.97014985 PAW double counting = 61611.87910716 -59989.29413541 entropy T*S EENTRO = 0.00286244 eigenvalues EBANDS = -2322.60652242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.17378587 eV energy without entropy = -396.17664831 energy(sigma->0) = -396.17474002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.2167570E+01 (-0.3469721E-01) number of electron 674.0000010 magnetization 42.1330346 augmentation part 200.2213462 magnetization 28.7031411 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.004301 electrons x Angstroem Tr[quadrupol] -14344.904352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.023769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63011E+00 rms(broyden)= 0.63011E+00 rms(prec ) = 0.69192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6820 2.1078 2.1078 1.0459 1.0459 0.7462 0.7462 0.4333 0.4333 0.1136 0.2847 0.2847 0.2407 0.2407 0.2053 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.67609579 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403998.78882171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.37440724 PAW double counting = 61542.02700716 -59918.47606977 entropy T*S EENTRO = -0.00672885 eigenvalues EBANDS = -2327.87863923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.34135583 eV energy without entropy = -398.33462698 energy(sigma->0) = -398.33911288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10419 total energy-change (2. order) :-0.6300238E+00 (-0.5568126E-02) number of electron 674.0000010 magnetization 40.0106005 augmentation part 200.2105936 magnetization 26.7563402 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.014043 electrons x Angstroem Tr[quadrupol] -14344.927134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.035699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61126E+00 rms(broyden)= 0.61126E+00 rms(prec ) = 0.66522E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7240 2.1958 2.1958 0.9766 0.9766 0.9836 0.9836 0.5382 0.5382 0.5399 0.1136 0.3366 0.2766 0.2766 0.2398 0.1992 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68802082 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403998.40026369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.82467540 PAW double counting = 61536.64809421 -59913.00675069 entropy T*S EENTRO = -0.00996809 eigenvalues EBANDS = -2328.44658113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.97137962 eV energy without entropy = -398.96141154 energy(sigma->0) = -398.96805693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12019 total energy-change (2. order) :-0.1764398E+01 (-0.3695573E-01) number of electron 674.0000010 magnetization 35.2641788 augmentation part 200.2122970 magnetization 22.9341791 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.012623 electrons x Angstroem Tr[quadrupol] -14345.016791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.408705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59312E+00 rms(broyden)= 0.59312E+00 rms(prec ) = 0.64728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7879 2.9977 2.1230 1.3446 1.3446 0.8802 0.8802 0.6509 0.5961 0.5961 0.3884 0.1136 0.2776 0.2776 0.2754 0.2383 0.1987 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06102698 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403997.27426908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.52335733 PAW double counting = 61531.23114936 -59907.51025649 entropy T*S EENTRO = -0.02072612 eigenvalues EBANDS = -2330.47745282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.73577729 eV energy without entropy = -400.71505117 energy(sigma->0) = -400.72886858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14038 total energy-change (2. order) :-0.3427685E+01 (-0.1428893E+00) number of electron 674.0000010 magnetization 29.8584755 augmentation part 200.1889316 magnetization 19.4250281 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.026752 electrons x Angstroem Tr[quadrupol] -14345.195647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.185466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56970E+00 rms(broyden)= 0.56969E+00 rms(prec ) = 0.63274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8529 4.2702 2.1246 1.4783 1.4783 0.8475 0.8475 0.7401 0.6048 0.6048 0.4748 0.1136 0.2770 0.2770 0.3160 0.2616 0.2282 0.1994 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83777185 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403993.53117190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.98948051 PAW double counting = 61494.22703187 -59870.17903110 entropy T*S EENTRO = -0.01680117 eigenvalues EBANDS = -2336.22213555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.16346194 eV energy without entropy = -404.14666076 energy(sigma->0) = -404.15786154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14257 total energy-change (2. order) :-0.3698336E+01 (-0.1488288E+00) number of electron 674.0000010 magnetization 25.2374054 augmentation part 200.0565334 magnetization 16.7220865 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.037250 electrons x Angstroem Tr[quadrupol] -14345.386625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 1.650648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54296E+00 rms(broyden)= 0.54295E+00 rms(prec ) = 0.60180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 5.9519 2.0975 1.5536 1.5536 0.8698 0.8698 0.7130 0.6198 0.6198 0.4737 0.4737 0.1136 0.2772 0.2772 0.3186 0.2429 0.2138 0.1986 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30293485 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403987.74554011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02294257 PAW double counting = 61425.09991848 -59800.51857223 entropy T*S EENTRO = -0.01755913 eigenvalues EBANDS = -2343.73731550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.86179753 eV energy without entropy = -407.84423839 energy(sigma->0) = -407.85594448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13670 total energy-change (2. order) :-0.2537471E+01 (-0.8751542E-01) number of electron 674.0000010 magnetization 23.0046188 augmentation part 199.9931191 magnetization 16.4241846 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.039265 electrons x Angstroem Tr[quadrupol] -14345.512599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 1.505653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52563E+00 rms(broyden)= 0.52562E+00 rms(prec ) = 0.56163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9340 6.6396 2.0809 1.5866 1.5866 0.8986 0.8986 0.6390 0.6390 0.6475 0.5069 0.5069 0.1136 0.3299 0.2776 0.2776 0.2482 0.2239 0.1986 0.2071 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15793485 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403977.92497144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.74416739 PAW double counting = 61373.09824957 -59748.44492621 entropy T*S EENTRO = -0.02763962 eigenvalues EBANDS = -2353.73347660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.39926852 eV energy without entropy = -410.37162890 energy(sigma->0) = -410.39005531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11548 total energy-change (2. order) :-0.1196491E+01 (-0.1789440E-01) number of electron 674.0000010 magnetization 23.9581733 augmentation part 199.9837560 magnetization 18.5516243 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.026371 electrons x Angstroem Tr[quadrupol] -14345.489124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.932553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53580E+00 rms(broyden)= 0.53579E+00 rms(prec ) = 0.56916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 6.5389 2.0983 1.5397 1.5397 0.8600 0.8600 0.4980 0.7308 0.6134 0.6134 0.5746 0.5746 0.1136 0.3286 0.2773 0.2773 0.2563 0.2338 0.2100 0.1989 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58485965 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403969.83995070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54012346 PAW double counting = 61357.15955799 -59732.73402606 entropy T*S EENTRO = -0.02851611 eigenvalues EBANDS = -2361.00920163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59575987 eV energy without entropy = -411.56724376 energy(sigma->0) = -411.58625450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) : 0.9537623E-01 (-0.2906514E-02) number of electron 674.0000010 magnetization 26.9518288 augmentation part 199.9913374 magnetization 20.9202753 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.043160 electrons x Angstroem Tr[quadrupol] -14345.501460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 1.397445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50525E+00 rms(broyden)= 0.50525E+00 rms(prec ) = 0.53163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 6.4383 1.8058 2.0977 1.4932 1.4932 0.8499 0.8499 0.8210 0.6076 0.6076 0.6337 0.6337 0.1136 0.3603 0.2771 0.2771 0.3151 0.2528 0.2353 0.2101 0.1991 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04971772 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403973.70415763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.68252404 PAW double counting = 61357.78727217 -59733.15150549 entropy T*S EENTRO = -0.02882713 eigenvalues EBANDS = -2357.86680086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50038364 eV energy without entropy = -411.47155650 energy(sigma->0) = -411.49077459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11945 total energy-change (2. order) : 0.6655088E+00 (-0.1332507E-01) number of electron 674.0000010 magnetization 28.8302819 augmentation part 199.9891477 magnetization 21.0993612 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.067519 electrons x Angstroem Tr[quadrupol] -14345.552222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000133 eV added-field ion interaction 2.387621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48301E+00 rms(broyden)= 0.48301E+00 rms(prec ) = 0.50619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9742 6.3698 3.0863 2.1152 1.4768 1.4768 0.8669 0.8669 0.7545 0.6840 0.6840 0.6195 0.6195 0.4088 0.1136 0.2772 0.2772 0.3389 0.2927 0.2523 0.2325 0.2097 0.1991 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03981470 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403983.00731067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56352095 PAW double counting = 61374.84814443 -59750.02731423 entropy T*S EENTRO = -0.01682901 eigenvalues EBANDS = -2349.96629454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.83487483 eV energy without entropy = -410.81804582 energy(sigma->0) = -410.82926516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) : 0.8463253E-01 (-0.3514355E-02) number of electron 674.0000010 magnetization 31.2038093 augmentation part 199.9880383 magnetization 22.6650041 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.073587 electrons x Angstroem Tr[quadrupol] -14345.585270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction 2.821761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49494E+00 rms(broyden)= 0.49494E+00 rms(prec ) = 0.51791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 6.2604 4.0136 2.1261 1.4679 1.4679 0.8818 0.8818 0.7153 0.7037 0.7037 0.6272 0.6272 0.4259 0.1136 0.3545 0.2772 0.2772 0.3034 0.2528 0.2326 0.2098 0.1991 0.1847 0.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.47392930 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403986.73459197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.81015860 PAW double counting = 61386.86551469 -59762.04921832 entropy T*S EENTRO = -0.00961535 eigenvalues EBANDS = -2346.83781279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75024229 eV energy without entropy = -410.74062694 energy(sigma->0) = -410.74703718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) : 0.2756185E+00 (-0.3312472E-02) number of electron 674.0000010 magnetization 24.7140737 augmentation part 199.9791150 magnetization 15.4270314 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.078133 electrons x Angstroem Tr[quadrupol] -14345.653931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 3.229214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53897E+00 rms(broyden)= 0.53896E+00 rms(prec ) = 0.55616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 7.2790 2.1230 1.6930 1.6930 1.4734 1.4734 0.9264 0.9264 0.8127 0.8127 0.6097 0.6097 0.6755 0.5235 0.1136 0.3578 0.2772 0.2772 0.3082 0.2524 0.2341 0.2100 0.1990 0.1848 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.88136253 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403991.71035258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27338291 PAW double counting = 61405.03510432 -59780.26267901 entropy T*S EENTRO = -0.00834670 eigenvalues EBANDS = -2342.41448884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.47462383 eV energy without entropy = -410.46627713 energy(sigma->0) = -410.47184159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13504 total energy-change (2. order) :-0.1117222E+01 (-0.2945964E-01) number of electron 674.0000010 magnetization 13.5154143 augmentation part 199.9811372 magnetization 6.7130379 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.081683 electrons x Angstroem Tr[quadrupol] -14345.347322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction 2.888488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52574E+00 rms(broyden)= 0.52573E+00 rms(prec ) = 0.54853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1268 10.6057 2.2256 2.2256 2.1506 1.4720 1.4720 1.0179 1.0179 0.8835 0.8835 0.6076 0.6076 0.5909 0.5909 0.1136 0.3878 0.2772 0.2772 0.3259 0.2958 0.2522 0.2342 0.2099 0.1991 0.1845 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.54062039 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403969.25480789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88991360 PAW double counting = 61342.70853067 -59717.99487362 entropy T*S EENTRO = -0.02519902 eigenvalues EBANDS = -2364.18742394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.59184625 eV energy without entropy = -411.56664723 energy(sigma->0) = -411.58344658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15487 total energy-change (2. order) :-0.7456349E+00 (-0.8739300E-01) number of electron 674.0000010 magnetization 4.6804976 augmentation part 199.9964303 magnetization 2.6401901 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.093988 electrons x Angstroem Tr[quadrupol] -14344.698593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000258 eV added-field ion interaction 3.323616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53436E+00 rms(broyden)= 0.53433E+00 rms(prec ) = 0.54208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 15.4806 2.4263 2.4263 2.1879 1.4229 1.4229 1.0598 1.0598 0.8137 0.8137 0.6152 0.6152 0.5999 0.5999 0.5343 0.1136 0.3524 0.2772 0.2772 0.3146 0.2835 0.2527 0.2334 0.2098 0.1991 0.1843 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.97568506 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403921.05467660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81117180 PAW double counting = 61238.54906521 -59614.38692596 entropy T*S EENTRO = 0.00486463 eigenvalues EBANDS = -2411.96805885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.33748116 eV energy without entropy = -412.34234578 energy(sigma->0) = -412.33910270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14374 total energy-change (2. order) :-0.1304456E+01 (-0.3011372E-01) number of electron 674.0000010 magnetization 4.6397309 augmentation part 200.0544448 magnetization 3.9141839 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.108736 electrons x Angstroem Tr[quadrupol] -14344.084809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction 3.196287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32086E+00 rms(broyden)= 0.32085E+00 rms(prec ) = 0.32829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 15.4644 2.3775 2.3775 2.1557 1.4596 1.4596 1.0747 1.0747 0.7404 0.7404 0.6165 0.6165 0.6172 0.6172 0.5832 0.1136 0.2772 0.2772 0.3237 0.3237 0.3116 0.2700 0.2427 0.2375 0.2100 0.1991 0.1873 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.84826813 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403887.65721206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30365664 PAW double counting = 61175.17468441 -59551.25107832 entropy T*S EENTRO = 0.00508626 eigenvalues EBANDS = -2444.79673626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64193765 eV energy without entropy = -413.64702391 energy(sigma->0) = -413.64363307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.2628327E+00 (-0.1591340E-02) number of electron 674.0000010 magnetization 5.9762422 augmentation part 200.0659935 magnetization 5.3344034 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.103941 electrons x Angstroem Tr[quadrupol] -14343.927782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 2.745225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26396E+00 rms(broyden)= 0.26396E+00 rms(prec ) = 0.27039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 15.9182 2.4488 2.4488 2.0050 1.5147 1.5147 1.1675 1.1675 0.8375 0.8375 0.6924 0.6924 0.6035 0.6035 0.6023 0.6023 0.1136 0.4103 0.2772 0.2772 0.3431 0.3088 0.2676 0.2516 0.2337 0.2099 0.1991 0.1874 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.39723650 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403882.85181125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.97058796 PAW double counting = 61205.54357843 -59581.95904110 entropy T*S EENTRO = 0.00379561 eigenvalues EBANDS = -2448.74051005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90477034 eV energy without entropy = -413.90856596 energy(sigma->0) = -413.90603555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10761 total energy-change (2. order) :-0.2487092E+00 (-0.2739986E-02) number of electron 674.0000010 magnetization 5.0389108 augmentation part 200.0866717 magnetization 4.2322057 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.100875 electrons x Angstroem Tr[quadrupol] -14343.821366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction 2.664227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26246E+00 rms(broyden)= 0.26245E+00 rms(prec ) = 0.27556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 18.0828 2.4406 2.4406 1.7332 1.7086 1.7086 1.2500 1.2500 0.9140 0.9140 0.7211 0.7211 0.6081 0.6081 0.5951 0.5951 0.4506 0.1136 0.3517 0.2772 0.2772 0.3122 0.2806 0.2526 0.2337 0.1991 0.2103 0.2103 0.1843 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.31625675 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403877.59531003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59195012 PAW double counting = 61275.93150418 -59653.12919490 entropy T*S EENTRO = 0.00805257 eigenvalues EBANDS = -2453.00813183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.15347958 eV energy without entropy = -414.16153215 energy(sigma->0) = -414.15616377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10998 total energy-change (2. order) :-0.3771716E+00 (-0.2539065E-02) number of electron 674.0000010 magnetization 2.3106366 augmentation part 200.1302879 magnetization 1.6758809 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.106107 electrons x Angstroem Tr[quadrupol] -14343.429782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000329 eV added-field ion interaction 2.169258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19711E+00 rms(broyden)= 0.19711E+00 rms(prec ) = 0.20869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 20.4772 2.3159 2.3159 1.9139 1.9139 1.5734 1.3112 1.3112 0.9434 0.9434 0.7591 0.7591 0.6116 0.6116 0.6153 0.6153 0.5435 0.1136 0.3645 0.2772 0.2772 0.3399 0.3072 0.2649 0.2503 0.2339 0.2099 0.1991 0.1874 0.1843 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.82125610 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403861.75813958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99441308 PAW double counting = 61322.62324783 -59700.65808515 entropy T*S EENTRO = 0.00437298 eigenvalues EBANDS = -2467.28910995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.53065114 eV energy without entropy = -414.53502412 energy(sigma->0) = -414.53210880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11292 total energy-change (2. order) :-0.4707227E+00 (-0.3635169E-02) number of electron 674.0000010 magnetization 1.1729304 augmentation part 200.1746432 magnetization 1.0307276 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.115867 electrons x Angstroem Tr[quadrupol] -14342.954432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000393 eV added-field ion interaction 1.331676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12195E+00 rms(broyden)= 0.12195E+00 rms(prec ) = 0.13085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 21.2447 2.2624 2.2624 2.1590 2.1590 1.3809 1.3809 1.4435 1.0250 1.0250 0.8245 0.8245 0.6080 0.6080 0.6383 0.6041 0.6041 0.4085 0.1136 0.3622 0.2772 0.2772 0.3106 0.2961 0.2534 0.2518 0.2336 0.2099 0.1991 0.1874 0.1843 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98361011 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403841.42670948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36032658 PAW double counting = 61314.04228367 -59692.42860539 entropy T*S EENTRO = -0.00086549 eigenvalues EBANDS = -2486.26280744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.00137389 eV energy without entropy = -415.00050839 energy(sigma->0) = -415.00108539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11017 total energy-change (2. order) :-0.6311417E+00 (-0.2545620E-02) number of electron 674.0000010 magnetization 1.7055493 augmentation part 200.2088127 magnetization 1.7630774 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.143970 electrons x Angstroem Tr[quadrupol] -14342.583462 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction 6.379772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98109E-01 rms(broyden)= 0.98106E-01 rms(prec ) = 0.10919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 21.3101 2.2490 2.2490 2.3324 2.3324 1.4116 1.4116 1.3066 1.0647 1.0647 0.8560 0.8560 0.6969 0.6087 0.6087 0.6028 0.6028 0.4827 0.4261 0.1136 0.3561 0.2772 0.2772 0.3156 0.2895 0.2550 0.2474 0.2338 0.2099 0.1991 0.1874 0.1843 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.03149239 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403820.43560702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61013919 PAW double counting = 61319.50178606 -59698.18959690 entropy T*S EENTRO = -0.00117258 eigenvalues EBANDS = -2511.88095030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63251561 eV energy without entropy = -415.63134303 energy(sigma->0) = -415.63212475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.2694320E+00 (-0.1581683E-02) number of electron 674.0000010 magnetization 1.6685329 augmentation part 200.2145043 magnetization 1.6154080 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.155157 electrons x Angstroem Tr[quadrupol] -14342.379907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000704 eV added-field ion interaction 9.190175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81803E-01 rms(broyden)= 0.81801E-01 rms(prec ) = 0.94408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 21.9534 2.4003 2.4003 2.1157 2.1157 1.4387 1.4387 1.1719 1.1719 1.0785 0.9114 0.9114 0.7328 0.7328 0.6093 0.6093 0.6581 0.6118 0.4596 0.1136 0.3585 0.2772 0.2772 0.3251 0.3085 0.2775 0.2519 0.2337 0.2442 0.2099 0.1991 0.1874 0.1843 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.84179741 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403810.96398708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32143613 PAW double counting = 61335.21259829 -59714.01765223 entropy T*S EENTRO = -0.00182909 eigenvalues EBANDS = -2524.02570460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90194762 eV energy without entropy = -415.90011853 energy(sigma->0) = -415.90133792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11214 total energy-change (2. order) :-0.6491423E-01 (-0.1616771E-02) number of electron 674.0000010 magnetization 1.2277613 augmentation part 200.2167411 magnetization 1.1573896 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.157690 electrons x Angstroem Tr[quadrupol] -14341.963987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000727 eV added-field ion interaction 10.281140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82387E-01 rms(broyden)= 0.82385E-01 rms(prec ) = 0.88280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 22.3164 2.3324 2.3324 2.0635 2.0635 1.3615 1.3615 1.4093 1.4093 0.9362 0.9362 0.9495 0.8042 0.8042 0.6078 0.6078 0.6104 0.6104 0.4962 0.1136 0.3593 0.3593 0.2772 0.2772 0.3132 0.2898 0.2525 0.2507 0.2337 0.2099 0.1991 0.2229 0.1843 0.1874 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.93273999 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403797.84913589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26272394 PAW double counting = 61333.03058500 -59711.75598744 entropy T*S EENTRO = -0.00121456 eigenvalues EBANDS = -2538.31796643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96686185 eV energy without entropy = -415.96564729 energy(sigma->0) = -415.96645700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.7843042E-01 (-0.7519351E-03) number of electron 674.0000010 magnetization 0.6122616 augmentation part 200.2188497 magnetization 0.6086054 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.158517 electrons x Angstroem Tr[quadrupol] -14341.655793 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000735 eV added-field ion interaction 10.335082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65058E-01 rms(broyden)= 0.65057E-01 rms(prec ) = 0.67973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 22.7508 2.5138 2.5138 2.4217 2.0858 2.0858 1.3326 1.3326 1.1053 0.9895 0.9895 0.8625 0.8625 0.8081 0.7206 0.6066 0.6066 0.5828 0.5828 0.4424 0.1136 0.3672 0.2772 0.2772 0.3225 0.3069 0.2759 0.2529 0.2458 0.2338 0.2099 0.1991 0.1874 0.1843 0.1691 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.98667426 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403788.52329279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18601119 PAW double counting = 61322.28279854 -59700.87782275 entropy T*S EENTRO = -0.00092893 eigenvalues EBANDS = -2547.83012534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04529227 eV energy without entropy = -416.04436334 energy(sigma->0) = -416.04498263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11740 total energy-change (2. order) :-0.1097487E+00 (-0.1383542E-02) number of electron 674.0000010 magnetization 0.7205419 augmentation part 200.2214485 magnetization 0.8062722 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.159223 electrons x Angstroem Tr[quadrupol] -14341.135892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000742 eV added-field ion interaction 9.906065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63063E-01 rms(broyden)= 0.63062E-01 rms(prec ) = 0.66026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 22.8026 2.9630 2.6262 2.6262 2.1145 2.1145 1.3642 1.3642 1.1457 1.0211 1.0211 0.9012 0.9012 0.7459 0.7459 0.6079 0.6079 0.6028 0.6028 0.4840 0.1136 0.3707 0.3707 0.2772 0.2772 0.3172 0.3049 0.2760 0.2524 0.2338 0.2440 0.2099 0.1991 0.1874 0.1843 0.1696 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55765039 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403773.40162582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07173079 PAW double counting = 61307.56346573 -59685.95403181 entropy T*S EENTRO = -0.00022336 eigenvalues EBANDS = -2562.72340047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15504101 eV energy without entropy = -416.15481765 energy(sigma->0) = -416.15496655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12021 total energy-change (2. order) :-0.9618663E-01 (-0.1669498E-02) number of electron 674.0000010 magnetization 0.9036010 augmentation part 200.2150169 magnetization 0.9190304 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.158227 electrons x Angstroem Tr[quadrupol] -14340.576088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000732 eV added-field ion interaction 9.371963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53096E-01 rms(broyden)= 0.53095E-01 rms(prec ) = 0.58173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 22.8678 4.7461 2.1188 2.1188 2.0501 2.0501 1.8452 1.3888 1.3888 1.0007 1.0007 0.9477 0.9477 0.8445 0.8445 0.6081 0.6081 0.6309 0.5922 0.5922 0.4388 0.1136 0.3727 0.2772 0.2772 0.3397 0.3120 0.2970 0.2705 0.2520 0.2338 0.2445 0.2099 0.1991 0.1874 0.1843 0.1694 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.02355813 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403758.31028652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98145377 PAW double counting = 61304.91193946 -59683.13249694 entropy T*S EENTRO = 0.00016734 eigenvalues EBANDS = -2577.45695642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25122764 eV energy without entropy = -416.25139497 energy(sigma->0) = -416.25128342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11843 total energy-change (2. order) :-0.1110129E+00 (-0.1183314E-02) number of electron 674.0000010 magnetization 0.6469286 augmentation part 200.2094313 magnetization 0.5694350 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.150600 electrons x Angstroem Tr[quadrupol] -14340.075799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction 8.021556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47463E-01 rms(broyden)= 0.47462E-01 rms(prec ) = 0.53427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 23.0753 5.3171 2.0924 2.0924 2.1732 2.1732 1.9520 1.3609 1.3609 0.9567 0.9567 0.9718 0.9718 0.8974 0.8974 0.6076 0.6076 0.6774 0.5871 0.5871 0.4332 0.1136 0.3844 0.2772 0.2772 0.3407 0.3338 0.3027 0.2934 0.2662 0.2526 0.2338 0.2439 0.2099 0.1991 0.1874 0.1843 0.1694 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.67321981 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403745.57690467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84102058 PAW double counting = 61314.55997934 -59692.78870971 entropy T*S EENTRO = -0.00022217 eigenvalues EBANDS = -2588.80201726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36224053 eV energy without entropy = -416.36201836 energy(sigma->0) = -416.36216648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.7857714E-01 (-0.2683467E-03) number of electron 674.0000010 magnetization 0.4504779 augmentation part 200.2099932 magnetization 0.3931603 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.145748 electrons x Angstroem Tr[quadrupol] -14339.898827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000621 eV added-field ion interaction 7.328241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35233E-01 rms(broyden)= 0.35233E-01 rms(prec ) = 0.40099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 23.2101 5.6115 2.3155 2.3155 2.0686 2.0686 1.8261 1.3380 1.3380 1.0567 1.0567 0.9536 0.9536 0.8718 0.8718 0.7720 0.6078 0.6078 0.5924 0.5924 0.4953 0.4953 0.1136 0.3851 0.3743 0.2772 0.2772 0.3201 0.3049 0.2825 0.2660 0.2519 0.2338 0.2441 0.2099 0.1991 0.1874 0.1843 0.1694 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.97994634 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.48681350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73319498 PAW double counting = 61314.59088273 -59692.82108439 entropy T*S EENTRO = -0.00053298 eigenvalues EBANDS = -2593.16780441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44081768 eV energy without entropy = -416.44028469 energy(sigma->0) = -416.44064002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.4241847E-01 (-0.1671378E-03) number of electron 674.0000010 magnetization 0.3225910 augmentation part 200.2109704 magnetization 0.2844831 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.138084 electrons x Angstroem Tr[quadrupol] -14339.828730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000558 eV added-field ion interaction 6.530943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26946E-01 rms(broyden)= 0.26946E-01 rms(prec ) = 0.30138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 23.1726 7.3981 2.3510 2.3510 2.0651 2.0651 1.9036 1.9036 1.3357 1.3357 1.1073 0.9630 0.9630 0.8649 0.8649 0.8266 0.6081 0.6081 0.6097 0.6097 0.5815 0.5789 0.4204 0.1136 0.3726 0.2772 0.2772 0.3372 0.3088 0.3011 0.2746 0.2338 0.2514 0.2514 0.2442 0.2099 0.1991 0.1874 0.1843 0.1694 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.18271182 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403738.97124688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67848125 PAW double counting = 61313.20322437 -59691.41156423 entropy T*S EENTRO = -0.00063995 eigenvalues EBANDS = -2593.89559609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48323614 eV energy without entropy = -416.48259620 energy(sigma->0) = -416.48302283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12047 total energy-change (2. order) :-0.8429896E-01 (-0.4809191E-03) number of electron 674.0000010 magnetization 0.2178436 augmentation part 200.2098486 magnetization 0.1745228 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.118421 electrons x Angstroem Tr[quadrupol] -14339.699703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction 5.247590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17574E-01 rms(broyden)= 0.17573E-01 rms(prec ) = 0.19341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 23.0589 9.3118 2.3502 2.3502 2.3144 2.0641 2.0641 1.4850 1.4850 1.3362 1.3362 0.9706 0.9706 0.8739 0.8739 0.7371 0.7371 0.6079 0.6079 0.6199 0.5969 0.5969 0.4540 0.4096 0.1136 0.3632 0.2772 0.2772 0.3310 0.3064 0.2972 0.2713 0.1991 0.2099 0.2338 0.2526 0.2441 0.2461 0.1874 0.1843 0.1694 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.89950696 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403736.90142893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59230992 PAW double counting = 61317.63959021 -59695.83449261 entropy T*S EENTRO = -0.00059329 eigenvalues EBANDS = -2594.69382090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56753510 eV energy without entropy = -416.56694181 energy(sigma->0) = -416.56733734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.6709540E-01 (-0.1362657E-03) number of electron 674.0000010 magnetization 0.0138024 augmentation part 200.2093562 magnetization -0.0183632 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.110423 electrons x Angstroem Tr[quadrupol] -14339.618714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction 4.563709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11303E-01 rms(broyden)= 0.11303E-01 rms(prec ) = 0.13303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 23.3368 9.9831 2.4160 2.4160 2.3125 2.0640 2.0640 1.4974 1.4974 1.3400 1.3400 0.9695 0.9695 0.8942 0.8942 0.8108 0.8108 0.6080 0.6080 0.6577 0.5872 0.5872 0.5835 0.4628 0.1136 0.3762 0.3633 0.2772 0.2772 0.3252 0.3057 0.2984 0.2718 0.1991 0.2099 0.2338 0.2522 0.2440 0.2465 0.1874 0.1843 0.1694 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.21567973 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403735.46033267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53067934 PAW double counting = 61320.12874781 -59698.34220686 entropy T*S EENTRO = -0.00060013 eigenvalues EBANDS = -2595.43799127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63463050 eV energy without entropy = -416.63403036 energy(sigma->0) = -416.63443045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10595 total energy-change (2. order) :-0.3657552E-01 (-0.4791955E-04) number of electron 674.0000010 magnetization -0.1419066 augmentation part 200.2118190 magnetization -0.1354614 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.104986 electrons x Angstroem Tr[quadrupol] -14339.602196 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction 4.025766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10269E-01 rms(broyden)= 0.10268E-01 rms(prec ) = 0.11328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 23.5411 10.4534 2.4638 2.4638 2.3805 2.0659 2.0659 1.3389 1.3389 1.4310 1.4310 0.9662 0.9662 1.0189 0.8794 0.8794 0.8771 0.8771 0.6080 0.6080 0.6139 0.5980 0.5980 0.4568 0.1136 0.3794 0.3708 0.2772 0.2772 0.3352 0.3172 0.3111 0.2931 0.2709 0.1991 0.2099 0.2338 0.2523 0.2462 0.2436 0.1874 0.1843 0.1694 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.67777021 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403735.25754690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49291119 PAW double counting = 61318.15290504 -59696.38156596 entropy T*S EENTRO = -0.00058292 eigenvalues EBANDS = -2595.08649021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67120602 eV energy without entropy = -416.67062310 energy(sigma->0) = -416.67101171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10875 total energy-change (2. order) :-0.3421006E-01 (-0.3733879E-04) number of electron 674.0000010 magnetization -0.0586888 augmentation part 200.2136985 magnetization -0.0222361 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.097312 electrons x Angstroem Tr[quadrupol] -14339.621405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000277 eV added-field ion interaction 3.731522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11713E-01 rms(broyden)= 0.11713E-01 rms(prec ) = 0.12079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 23.5531 10.9002 2.7608 1.9399 1.9399 1.9807 1.4435 1.3726 1.3726 1.1934 1.1934 0.9525 0.9525 0.7528 0.7038 0.7038 0.5958 0.4796 0.4796 0.4851 0.4851 0.3965 0.3549 0.3364 0.3083 0.3083 0.1675 0.1692 0.2022 0.2022 0.1843 0.1875 0.2064 0.2897 0.2704 0.2644 0.2404 0.2516 0.2490 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38357254 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403735.91155011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45877273 PAW double counting = 61316.72181509 -59694.97509653 entropy T*S EENTRO = -0.00058892 eigenvalues EBANDS = -2594.11373442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70541608 eV energy without entropy = -416.70482716 energy(sigma->0) = -416.70521977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.1194877E-01 (-0.1649592E-04) number of electron 674.0000010 magnetization 0.0085049 augmentation part 200.2125843 magnetization 0.0290660 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.091456 electrons x Angstroem Tr[quadrupol] -14339.623224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000245 eV added-field ion interaction 3.234100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69229E-02 rms(broyden)= 0.69226E-02 rms(prec ) = 0.81266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 23.3621 11.4540 2.6895 2.3338 1.9493 1.9493 1.5718 1.5718 1.1943 1.1943 1.0365 1.0365 0.9521 0.9521 0.7201 0.7201 0.5760 0.5401 0.5401 0.4809 0.4809 0.4097 0.3734 0.3538 0.3342 0.1675 0.1693 0.2026 0.2026 0.1843 0.1875 0.2063 0.3065 0.2995 0.2943 0.2728 0.2565 0.2521 0.2404 0.2443 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.88618208 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403736.78776825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45196827 PAW double counting = 61318.68569246 -59696.96537815 entropy T*S EENTRO = -0.00064789 eigenvalues EBANDS = -2592.71880692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71736485 eV energy without entropy = -416.71671696 energy(sigma->0) = -416.71714888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) :-0.1132897E-01 (-0.1566287E-04) number of electron 674.0000010 magnetization 0.0191228 augmentation part 200.2106307 magnetization 0.0237774 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.086519 electrons x Angstroem Tr[quadrupol] -14339.645912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 3.059505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36949E-02 rms(broyden)= 0.36946E-02 rms(prec ) = 0.43971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5272 23.3460 11.7611 2.6303 2.6303 1.9510 1.9510 1.6814 1.6814 1.1925 1.1925 1.2500 1.2500 0.9182 0.9182 0.7199 0.7199 0.5617 0.5617 0.5452 0.5452 0.4924 0.4924 0.3988 0.3562 0.3527 0.1675 0.1693 0.1966 0.1966 0.1844 0.1875 0.2068 0.3248 0.3036 0.3036 0.2931 0.2721 0.2566 0.2387 0.2512 0.2428 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.71161336 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403737.95518063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44790893 PAW double counting = 61318.47792551 -59696.75968953 entropy T*S EENTRO = -0.00070152 eigenvalues EBANDS = -2591.38196349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72869381 eV energy without entropy = -416.72799229 energy(sigma->0) = -416.72845997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8942 total energy-change (2. order) :-0.4947632E-02 (-0.7351592E-05) number of electron 674.0000010 magnetization 0.0139717 augmentation part 200.2097098 magnetization 0.0145104 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.082077 electrons x Angstroem Tr[quadrupol] -14339.656161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction 2.657543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25733E-02 rms(broyden)= 0.25730E-02 rms(prec ) = 0.28083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 23.3499 11.9038 2.8853 2.8853 1.9633 1.9633 1.9770 1.3527 1.3527 1.1995 1.1995 1.3448 0.9295 0.9295 0.7455 0.7455 0.5955 0.5955 0.5656 0.5656 0.4812 0.4812 0.4164 0.3792 0.3550 0.3390 0.1675 0.1693 0.1994 0.1994 0.1844 0.1876 0.2063 0.3152 0.3024 0.3024 0.2996 0.2716 0.2579 0.2512 0.2404 0.2419 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.30967350 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403738.95847411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44860721 PAW double counting = 61317.06734309 -59695.34345730 entropy T*S EENTRO = -0.00070771 eigenvalues EBANDS = -2589.98801968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73364144 eV energy without entropy = -416.73293373 energy(sigma->0) = -416.73340554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7979 total energy-change (2. order) :-0.1881622E-02 (-0.3440697E-05) number of electron 674.0000010 magnetization 0.0021594 augmentation part 200.2094775 magnetization 0.0028476 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.078643 electrons x Angstroem Tr[quadrupol] -14339.661460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000181 eV added-field ion interaction 2.311704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17964E-02 rms(broyden)= 0.17960E-02 rms(prec ) = 0.20579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 23.3417 11.9976 3.6018 2.6860 1.9550 1.9550 2.0661 1.4040 1.4040 1.1941 1.1941 1.2453 0.9378 0.9378 0.7829 0.7829 0.7053 0.7053 0.5943 0.5943 0.5349 0.4596 0.4596 0.3994 0.3735 0.3549 0.3407 0.1675 0.1693 0.2007 0.2007 0.1843 0.1876 0.2062 0.3068 0.3068 0.3100 0.2826 0.2718 0.2577 0.2511 0.2399 0.2420 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.96385043 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403739.71366967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45041227 PAW double counting = 61315.93958268 -59694.21152345 entropy T*S EENTRO = -0.00071528 eigenvalues EBANDS = -2588.89485360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73552306 eV energy without entropy = -416.73480778 energy(sigma->0) = -416.73528464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7012 total energy-change (2. order) :-0.9372167E-03 (-0.1446882E-05) number of electron 674.0000010 magnetization -0.0070746 augmentation part 200.2095477 magnetization -0.0047928 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.076346 electrons x Angstroem Tr[quadrupol] -14339.658842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction 2.016392 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14596E-02 rms(broyden)= 0.14592E-02 rms(prec ) = 0.17543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 19.0999 11.8674 2.9019 2.6376 1.9479 1.9479 2.0689 1.3504 1.3504 0.8337 0.8337 0.9285 0.9285 0.8400 0.6332 0.6332 0.5265 0.5265 0.5484 0.5484 0.5237 0.1227 0.3999 0.3720 0.3720 0.3388 0.1675 0.1694 0.1844 0.1871 0.2080 0.3122 0.2297 0.3012 0.2915 0.2731 0.2616 0.2488 0.2450 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.66854894 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.15742848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45141850 PAW double counting = 61315.36317253 -59693.63241505 entropy T*S EENTRO = -0.00071108 eigenvalues EBANDS = -2588.16043919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73646028 eV energy without entropy = -416.73574920 energy(sigma->0) = -416.73622325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6551 total energy-change (2. order) :-0.5395222E-03 (-0.6855402E-06) number of electron 674.0000010 magnetization -0.0019892 augmentation part 200.2097535 magnetization 0.0016484 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.075287 electrons x Angstroem Tr[quadrupol] -14339.648056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction 1.763803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12554E-02 rms(broyden)= 0.12550E-02 rms(prec ) = 0.14404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 19.8124 11.9615 3.1433 2.6529 2.0699 1.9416 1.9416 1.3975 1.3975 1.1070 0.8640 0.8640 0.8467 0.8467 0.6608 0.6608 0.6111 0.5147 0.5147 0.5525 0.5525 0.1210 0.3928 0.3861 0.3861 0.3511 0.1674 0.1694 0.1843 0.1871 0.2085 0.3122 0.3172 0.2293 0.2922 0.2887 0.2626 0.2729 0.2489 0.2460 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41596446 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.28604829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45148343 PAW double counting = 61315.26839825 -59693.53673533 entropy T*S EENTRO = -0.00069324 eigenvalues EBANDS = -2587.78076262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73699980 eV energy without entropy = -416.73630656 energy(sigma->0) = -416.73676872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6407 total energy-change (2. order) :-0.4882156E-03 (-0.5413445E-06) number of electron 674.0000010 magnetization -0.0032595 augmentation part 200.2096625 magnetization -0.0013898 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.074356 electrons x Angstroem Tr[quadrupol] -14339.616173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction 1.076438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71840E-03 rms(broyden)= 0.71756E-03 rms(prec ) = 0.78608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 19.7824 11.9801 3.4062 2.6413 1.8997 1.8997 2.0634 1.4382 1.4382 1.5083 0.8474 0.8474 0.8945 0.8945 0.7775 0.6371 0.6371 0.5281 0.5281 0.5460 0.5460 0.1260 0.4357 0.4060 0.3792 0.3792 0.3477 0.1674 0.1694 0.1842 0.1871 0.2112 0.3129 0.3129 0.2293 0.2918 0.2630 0.2783 0.2735 0.2476 0.2465 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72860354 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.49080298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45213080 PAW double counting = 61315.33507851 -59693.60356750 entropy T*S EENTRO = -0.00069220 eigenvalues EBANDS = -2586.88963174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73748802 eV energy without entropy = -416.73679582 energy(sigma->0) = -416.73725729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5242 total energy-change (2. order) :-0.2898761E-03 (-0.3251559E-06) number of electron 674.0000010 magnetization -0.0031607 augmentation part 200.2096191 magnetization -0.0011838 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.072286 electrons x Angstroem Tr[quadrupol] -14339.757232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction 3.850251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16701E-02 rms(broyden)= 0.16697E-02 rms(prec ) = 0.23561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 19.8180 12.0068 3.7000 2.5918 2.0618 2.0618 1.8502 1.8502 1.3765 1.3765 0.8552 0.8552 0.9215 0.9215 0.8431 0.6315 0.6315 0.6132 0.5233 0.5233 0.5478 0.5478 0.0461 0.4063 0.3755 0.3755 0.3592 0.3592 0.1675 0.1694 0.1842 0.1871 0.2101 0.3129 0.3129 0.2288 0.2920 0.2811 0.2742 0.2625 0.2480 0.2447 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.50242501 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.62604612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45249052 PAW double counting = 61315.50703594 -59693.77614940 entropy T*S EENTRO = -0.00069858 eigenvalues EBANDS = -2589.52822880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73777789 eV energy without entropy = -416.73707931 energy(sigma->0) = -416.73754503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4699 total energy-change (2. order) :-0.1816544E-03 (-0.2220148E-06) number of electron 674.0000010 magnetization -0.0009141 augmentation part 200.2095392 magnetization 0.0008017 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.070864 electrons x Angstroem Tr[quadrupol] -14339.821570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 5.043130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15640E-02 rms(broyden)= 0.15636E-02 rms(prec ) = 0.22845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 20.1239 12.0276 3.8545 2.5952 1.8325 1.8325 2.1715 2.0668 1.3892 1.3892 0.8556 0.8556 0.9519 0.9519 0.9480 0.6641 0.6209 0.6209 0.5457 0.5457 0.5607 0.5607 0.0491 0.3993 0.3993 0.4097 0.3637 0.3637 0.1694 0.1675 0.1843 0.1870 0.2091 0.2226 0.3261 0.3126 0.3101 0.2921 0.2782 0.2706 0.2598 0.2479 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.69531034 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.72641961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45279611 PAW double counting = 61315.60533570 -59693.87492837 entropy T*S EENTRO = -0.00070123 eigenvalues EBANDS = -2590.62074604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73795955 eV energy without entropy = -416.73725832 energy(sigma->0) = -416.73772581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3344 total energy-change (2. order) :-0.4961908E-04 (-0.6561975E-07) number of electron 674.0000010 magnetization -0.0079451 augmentation part 200.2095081 magnetization -0.0068473 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.070457 electrons x Angstroem Tr[quadrupol] -14339.854256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction 5.644797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11059E-02 rms(broyden)= 0.11054E-02 rms(prec ) = 0.16095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 14.6171 11.5108 4.0294 2.5501 2.1626 1.5600 1.5600 1.7110 1.2591 0.8336 0.8336 0.9317 0.9317 0.6825 0.6825 0.6748 0.6748 0.0399 0.5697 0.5697 0.5470 0.4718 0.4043 0.1674 0.1694 0.1842 0.1870 0.3692 0.3536 0.3536 0.3189 0.3189 0.3089 0.2297 0.2932 0.2717 0.2772 0.2430 0.2442 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.29697899 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.75834760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45295060 PAW double counting = 61315.61440616 -59693.88404529 entropy T*S EENTRO = -0.00069957 eigenvalues EBANDS = -2591.19064600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73800917 eV energy without entropy = -416.73730960 energy(sigma->0) = -416.73777598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4941 total energy-change (2. order) :-0.9457026E-04 (-0.1502461E-06) number of electron 674.0000010 magnetization -0.0069889 augmentation part 200.2096329 magnetization -0.0040626 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.070659 electrons x Angstroem Tr[quadrupol] -14339.866997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 5.871755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63549E-03 rms(broyden)= 0.63445E-03 rms(prec ) = 0.74019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 15.2399 11.6667 4.2242 2.5530 2.1537 1.9139 1.6143 1.6143 1.2656 0.8235 0.8235 0.9713 0.9713 0.6631 0.6631 0.6808 0.6808 0.6646 0.0252 0.5692 0.5692 0.4890 0.4198 0.4198 0.4026 0.1694 0.1675 0.1841 0.1872 0.3554 0.3385 0.3230 0.3112 0.2293 0.2988 0.2889 0.2718 0.2772 0.2434 0.2434 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.52393605 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.83161409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45305962 PAW double counting = 61315.53194695 -59693.80240867 entropy T*S EENTRO = -0.00069148 eigenvalues EBANDS = -2591.34372566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73810374 eV energy without entropy = -416.73741225 energy(sigma->0) = -416.73787324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3635 total energy-change (2. order) :-0.1181324E-03 (-0.5748956E-07) number of electron 674.0000010 magnetization -0.0043766 augmentation part 200.2095840 magnetization -0.0018285 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.070637 electrons x Angstroem Tr[quadrupol] -14339.865436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 5.869964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81033E-03 rms(broyden)= 0.80959E-03 rms(prec ) = 0.10700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 15.3822 11.7685 4.2386 2.5895 2.1851 2.1851 1.6334 1.6334 1.2666 0.8017 0.8017 1.0420 1.0420 0.6627 0.6627 0.7588 0.7588 0.0239 0.6552 0.5751 0.5751 0.5566 0.4299 0.4299 0.3971 0.1674 0.1694 0.1840 0.1872 0.3693 0.3465 0.3465 0.2293 0.3181 0.3112 0.2963 0.2886 0.2720 0.2720 0.2405 0.2445 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.52214489 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.86609685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45314218 PAW double counting = 61315.61660365 -59693.88709853 entropy T*S EENTRO = -0.00069290 eigenvalues EBANDS = -2591.30761785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73822187 eV energy without entropy = -416.73752897 energy(sigma->0) = -416.73799090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2972 total energy-change (2. order) :-0.5792884E-04 (-0.2871193E-07) number of electron 674.0000010 magnetization -0.0030817 augmentation part 200.2095683 magnetization -0.0011874 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.070754 electrons x Angstroem Tr[quadrupol] -14339.851936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000146 eV added-field ion interaction 5.668556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66140E-03 rms(broyden)= 0.66052E-03 rms(prec ) = 0.89368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 15.4290 11.8134 4.2544 2.6397 2.3267 2.3267 1.6204 1.6204 1.2275 1.2275 0.8293 0.8293 1.0294 0.6682 0.6682 0.7862 0.7350 0.0240 0.6244 0.6244 0.5786 0.5786 0.4486 0.4486 0.3955 0.3955 0.1674 0.1694 0.1841 0.1868 0.3572 0.3383 0.2294 0.2349 0.3209 0.3067 0.3067 0.2870 0.2870 0.2686 0.2751 0.2445 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.32073675 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.85685926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45311699 PAW double counting = 61315.68235410 -59693.95272377 entropy T*S EENTRO = -0.00069323 eigenvalues EBANDS = -2591.11560493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73827980 eV energy without entropy = -416.73758657 energy(sigma->0) = -416.73804872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2674 total energy-change (2. order) :-0.5694451E-04 (-0.1928380E-07) number of electron 674.0000010 magnetization -0.0010683 augmentation part 200.2095542 magnetization 0.0004051 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.070866 electrons x Angstroem Tr[quadrupol] -14339.838531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction 5.466086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43487E-03 rms(broyden)= 0.43352E-03 rms(prec ) = 0.56704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 15.9363 11.7859 4.2606 2.7576 2.6002 2.2093 1.6288 1.6288 1.2596 1.2596 0.8746 0.8746 0.9904 0.8288 0.6959 0.6959 0.0235 0.7099 0.7099 0.5926 0.5926 0.6172 0.5888 0.4609 0.4175 0.3767 0.3767 0.1674 0.1694 0.1831 0.1869 0.3390 0.3390 0.3304 0.3178 0.2200 0.2301 0.2984 0.2910 0.2770 0.2724 0.2519 0.2474 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.11826649 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.83986638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45305326 PAW double counting = 61315.70738186 -59693.97758225 entropy T*S EENTRO = -0.00069362 eigenvalues EBANDS = -2590.93028965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73833674 eV energy without entropy = -416.73764313 energy(sigma->0) = -416.73810554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3560 total energy-change (2. order) :-0.9767606E-04 (-0.5896632E-07) number of electron 674.0000010 magnetization -0.0014351 augmentation part 200.2094929 magnetization -0.0006317 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.071014 electrons x Angstroem Tr[quadrupol] -14339.813763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 5.053773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29431E-03 rms(broyden)= 0.29231E-03 rms(prec ) = 0.37293E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 11.5363 3.7929 3.4404 3.4404 2.4757 2.1238 1.5391 1.3568 1.3568 0.9822 0.9822 0.9686 0.8271 0.8271 0.0198 0.6371 0.6371 0.6417 0.5481 0.5481 0.4655 0.4655 0.4053 0.1675 0.1694 0.1858 0.2000 0.3885 0.3383 0.3383 0.3547 0.3137 0.2994 0.2980 0.2798 0.2798 0.2599 0.2410 0.2490 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.70595251 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.84898031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45310090 PAW double counting = 61315.69546452 -59693.96540864 entropy T*S EENTRO = -0.00069496 eigenvalues EBANDS = -2590.50926199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73843442 eV energy without entropy = -416.73773946 energy(sigma->0) = -416.73820277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3299 total energy-change (2. order) :-0.1022882E-03 (-0.5191069E-07) number of electron 674.0000010 magnetization -0.0018462 augmentation part 200.2094621 magnetization -0.0011116 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.071164 electrons x Angstroem Tr[quadrupol] -14339.789303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000148 eV added-field ion interaction 4.639796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24599E-03 rms(broyden)= 0.24361E-03 rms(prec ) = 0.29042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 11.6950 3.9553 3.9553 3.8100 2.2777 2.1559 1.5591 1.5591 1.3318 1.0439 1.0439 0.8343 0.8343 0.9317 0.6039 0.6039 0.6513 0.6513 0.0195 0.6172 0.4548 0.4548 0.4043 0.4043 0.1675 0.1694 0.1858 0.1890 0.3514 0.3514 0.3570 0.3217 0.2376 0.2448 0.2492 0.2492 0.2971 0.2971 0.2889 0.2750 0.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.29197476 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.85594698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45305735 PAW double counting = 61315.64648191 -59693.91631854 entropy T*S EENTRO = -0.00069573 eigenvalues EBANDS = -2590.08848302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73853671 eV energy without entropy = -416.73784098 energy(sigma->0) = -416.73830480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3253 total energy-change (2. order) :-0.7355835E-04 (-0.5007245E-07) number of electron 674.0000010 magnetization -0.0005876 augmentation part 200.2094701 magnetization 0.0000806 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.071294 electrons x Angstroem Tr[quadrupol] -14339.764778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 4.222817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15366E-03 rms(broyden)= 0.14982E-03 rms(prec ) = 0.15616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 11.7201 4.6037 3.5082 3.5082 2.1520 2.1520 2.1162 1.5513 1.2977 1.0422 1.0422 0.8352 0.8352 0.9204 0.6440 0.6440 0.6477 0.6477 0.6437 0.0194 0.5177 0.4402 0.4402 0.3671 0.3671 0.3863 0.1675 0.1693 0.1853 0.1853 0.3619 0.3317 0.2321 0.2392 0.2492 0.2479 0.3054 0.3033 0.2675 0.2913 0.2796 0.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87499507 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.83978189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45292570 PAW double counting = 61315.62248884 -59693.89223197 entropy T*S EENTRO = -0.00069553 eigenvalues EBANDS = -2589.68770403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73861027 eV energy without entropy = -416.73791473 energy(sigma->0) = -416.73837842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2669 total energy-change (2. order) :-0.3684357E-04 (-0.1954510E-07) number of electron 674.0000010 magnetization -0.0001312 augmentation part 200.2094644 magnetization 0.0001831 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.071445 electrons x Angstroem Tr[quadrupol] -14339.741715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 3.805454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15727E-03 rms(broyden)= 0.15351E-03 rms(prec ) = 0.20434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 11.7300 5.0052 3.5152 3.5152 2.3304 2.3304 2.1244 1.5461 1.2331 1.0467 1.0467 1.0248 0.8379 0.8379 0.8943 0.6747 0.6747 0.6258 0.6258 0.0204 0.5965 0.4457 0.4457 0.4174 0.4174 0.3976 0.1675 0.1693 0.1851 0.1851 0.2066 0.3588 0.3309 0.3309 0.3026 0.3026 0.2417 0.2478 0.2491 0.2642 0.2938 0.2803 0.2803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.45763136 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.83731775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45291917 PAW double counting = 61315.61992373 -59693.88971307 entropy T*S EENTRO = -0.00069492 eigenvalues EBANDS = -2589.27278917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73864711 eV energy without entropy = -416.73795219 energy(sigma->0) = -416.73841547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3092 total energy-change (2. order) :-0.4445213E-04 (-0.3885827E-07) number of electron 674.0000010 magnetization -0.0003228 augmentation part 200.2094625 magnetization -0.0001898 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.071472 electrons x Angstroem Tr[quadrupol] -14339.728926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 3.593650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12505E-03 rms(broyden)= 0.12029E-03 rms(prec ) = 0.15759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 11.8390 5.8630 3.6131 3.4628 2.5073 2.5073 2.1191 1.3678 1.2872 1.2872 1.1316 1.0065 0.8386 0.8386 0.9016 0.6546 0.6546 0.6576 0.6576 0.6256 0.0190 0.4892 0.4424 0.4424 0.4192 0.3829 0.3829 0.1675 0.1694 0.1776 0.1858 0.1945 0.3583 0.3458 0.3191 0.3000 0.3000 0.2855 0.2811 0.2402 0.2663 0.2611 0.2470 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.24582725 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.82785389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45284336 PAW double counting = 61315.61960749 -59693.88946323 entropy T*S EENTRO = -0.00069583 eigenvalues EBANDS = -2589.07035026 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73869156 eV energy without entropy = -416.73799573 energy(sigma->0) = -416.73845962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3106 total energy-change (2. order) :-0.3875041E-04 (-0.3689870E-07) number of electron 674.0000010 magnetization 0.0002195 augmentation part 200.2094727 magnetization 0.0003480 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.071766 electrons x Angstroem Tr[quadrupol] -14339.618804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 1.467188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13487E-03 rms(broyden)= 0.13047E-03 rms(prec ) = 0.18603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 11.6497 5.7552 5.6582 3.5026 2.3879 2.1353 2.1353 1.4336 1.1151 0.9780 0.9563 0.9563 0.7674 0.7674 0.7524 0.0152 0.6552 0.6039 0.6233 0.4320 0.4320 0.5042 0.4316 0.3959 0.1675 0.1694 0.1823 0.1931 0.3549 0.3268 0.3268 0.2377 0.2472 0.2482 0.2566 0.2669 0.3001 0.3001 0.2867 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11936489 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.81812986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45276652 PAW double counting = 61315.61776099 -59693.88770477 entropy T*S EENTRO = -0.00069467 eigenvalues EBANDS = -2586.95348696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73873031 eV energy without entropy = -416.73803565 energy(sigma->0) = -416.73849876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.1328360E-04 (-0.7887159E-08) number of electron 674.0000010 magnetization -0.0001881 augmentation part 200.2094608 magnetization -0.0001834 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.071714 electrons x Angstroem Tr[quadrupol] -14339.575125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 0.610246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57932E-04 rms(broyden)= 0.46802E-04 rms(prec ) = 0.51483E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2441 11.6942 6.1331 5.8608 3.6814 2.5899 2.2031 2.2031 1.5454 1.1278 0.9770 0.9276 0.9276 0.8524 0.8524 0.7007 0.7007 0.0135 0.6156 0.6243 0.5406 0.4547 0.4547 0.4323 0.3815 0.3789 0.3789 0.1674 0.1693 0.1823 0.1929 0.2211 0.3228 0.3228 0.2467 0.2481 0.2516 0.2649 0.2925 0.2925 0.2801 0.2990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.26242302 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.82331460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45279583 PAW double counting = 61315.62067662 -59693.89065741 entropy T*S EENTRO = -0.00069580 eigenvalues EBANDS = -2586.09136479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73874360 eV energy without entropy = -416.73804779 energy(sigma->0) = -416.73851166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2728 total energy-change (2. order) :-0.1395231E-04 (-0.2191388E-07) number of electron 674.0000010 magnetization -0.0002412 augmentation part 200.2094656 magnetization -0.0001719 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.071610 electrons x Angstroem Tr[quadrupol] -14339.563651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 0.395706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15247E-03 rms(broyden)= 0.14859E-03 rms(prec ) = 0.21375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2412 11.6963 6.5939 5.8129 3.6764 2.6907 2.1814 2.1814 1.5890 1.1112 0.9619 0.9619 0.9970 0.9672 0.8310 0.7251 0.7251 0.0097 0.6280 0.6280 0.5133 0.4868 0.4868 0.4372 0.4372 0.3961 0.3716 0.1673 0.1692 0.1833 0.1868 0.2010 0.3237 0.3237 0.3087 0.3003 0.3003 0.2706 0.2641 0.2457 0.2479 0.2508 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04788302 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.81390448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45274324 PAW double counting = 61315.61813604 -59693.88810099 entropy T*S EENTRO = -0.00069593 eigenvalues EBANDS = -2585.88621199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73875755 eV energy without entropy = -416.73806162 energy(sigma->0) = -416.73852557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) :-0.3779496E-05 (-0.3773562E-08) number of electron 674.0000010 magnetization -0.0002412 augmentation part 200.2094656 magnetization -0.0001719 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.071609 electrons x Angstroem Tr[quadrupol] -14339.563604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000150 eV added-field ion interaction 0.395701 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04787794 Ewald energy TEWEN = 353877.78076024 -Hartree energ DENC = -403740.81545825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45275495 PAW double counting = 61315.61501110 -59693.88494331 entropy T*S EENTRO = -0.00069574 eigenvalues EBANDS = -2585.88470157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73876133 eV energy without entropy = -416.73806559 energy(sigma->0) = -416.73852942 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of 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0.00000 404 4.8614 0.00000 405 4.9726 0.00000 406 5.1506 0.00000 407 5.1887 0.00000 408 5.2547 0.00000 409 5.2635 0.00000 410 5.2986 0.00000 411 5.3229 0.00000 412 5.3321 0.00000 413 5.5165 0.00000 414 5.6129 0.00000 415 5.7208 0.00000 416 5.7241 0.00000 417 5.7757 0.00000 418 5.8359 0.00000 419 5.8444 0.00000 420 5.8640 0.00000 421 6.0378 0.00000 422 6.1563 0.00000 423 6.2573 0.00000 424 6.3043 0.00000 425 6.3217 0.00000 426 6.3762 0.00000 427 6.3847 0.00000 428 6.4203 0.00000 429 6.4529 0.00000 430 6.5244 0.00000 431 6.7213 0.00000 432 6.7860 0.00000 433 6.8350 0.00000 434 6.8677 0.00000 435 6.8916 0.00000 436 6.9744 0.00000 437 7.0411 0.00000 438 7.0541 0.00000 439 7.0876 0.00000 440 7.1012 0.00000 441 7.1661 0.00000 442 7.2587 0.00000 443 7.3194 0.00000 444 7.3552 0.00000 445 7.3650 0.00000 446 7.4110 0.00000 447 7.4736 0.00000 448 7.5136 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.0324 1.00000 2 -20.8517 1.00000 3 -20.6738 1.00000 4 -19.8888 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---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.71735 E6 (eV) : -19.9440 E8 (eV) : -17.7734 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65233 1353.65233 1353.65233 Ewald 389358.62691388817.98214************ -349.29992 -208.28194 -22.44984 Hartree399596.21018399180.89591************ -240.68376 -168.17728 13.93000 E(xc) -2990.77346 -2991.10618 -3008.95698 -0.43385 -0.19744 -0.19971 Local ************************807186.90377 569.11218 374.88758 3.72158 n-local 307.37194 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-.653E-04 -.687E-04 0.735E-03 ----------------------------------------------------------------------------------------------- -.569E+02 -.160E+02 0.149E+02 0.313E-12 0.000E+00 0.111E-10 0.569E+02 0.160E+02 -.147E+02 -.610E-04 -.248E-03 -.158E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00071 6.36599 0.02079 0.001465 -0.003235 -0.002971 9.61769 8.76685 0.01672 0.002912 -0.001446 0.007303 8.23163 6.36691 0.02265 -0.000319 -0.001919 -0.012256 6.84370 8.76693 0.02959 0.000845 -0.001376 -0.004160 12.38528 3.96451 0.02144 0.004390 -0.000993 -0.001511 11.00259 1.56224 0.03145 0.001540 -0.000071 0.000358 9.61703 3.96468 0.02486 -0.000175 -0.001644 -0.009857 2.68731 1.56456 0.01951 -0.000718 0.003607 -0.006973 15.15920 8.76651 0.03416 0.003457 -0.001678 0.002714 13.77095 6.36778 0.01793 0.004049 -0.002153 -0.000870 12.38600 8.76625 0.02377 0.002648 0.000136 0.007228 5.45820 6.36674 0.01909 0.003171 -0.004124 -0.006758 8.23002 1.56261 0.02769 0.001183 0.002406 -0.002311 6.84623 3.96374 0.02247 -0.000814 0.001743 -0.002448 5.45911 1.56307 0.02524 0.001308 -0.000654 -0.004613 4.07221 3.96403 0.01619 0.002402 0.001090 -0.009125 12.38626 7.16076 2.31812 0.002599 -0.003566 -0.006510 11.00166 4.75684 2.31979 0.000711 -0.003814 -0.014847 9.61698 7.16386 2.31600 -0.004737 -0.000864 -0.005854 13.77177 4.75951 2.30651 0.005252 -0.001512 -0.001125 11.00204 9.56019 2.32398 -0.000741 0.001131 -0.000881 4.07434 2.35959 2.31639 -0.009408 -0.003450 -0.022503 8.23341 9.56428 2.31599 -0.004950 0.004644 -0.011918 12.39012 2.35514 2.32129 0.002738 0.002142 0.000143 8.23080 4.75981 2.31552 -0.005672 0.001758 -0.002328 6.84193 7.16029 2.31816 0.002082 0.000074 0.000675 5.45736 4.75795 2.30838 -0.001783 0.004180 -0.005621 15.15943 7.15822 2.32011 0.004248 -0.002123 -0.001316 9.61825 2.35402 2.32330 0.001047 0.002614 -0.005195 13.77192 9.55968 2.32798 0.004642 -0.001756 -0.004223 6.84460 2.35788 2.32228 -0.002520 -0.000250 -0.010001 16.54582 9.55233 2.33823 0.001791 -0.003675 -0.000786 5.45964 3.14958 4.57114 -0.003706 -0.001598 -0.020859 4.06709 5.55013 4.55455 0.006781 0.004933 0.010892 2.67888 3.14958 4.56851 0.000665 0.002180 -0.001712 12.38172 5.54901 4.56851 0.000666 -0.000771 -0.009301 6.84535 0.75458 4.58692 0.002320 0.004063 -0.008237 11.00032 7.95488 4.58166 0.000325 -0.001669 -0.010960 4.07080 0.75667 4.58125 -0.001723 -0.006665 -0.009396 13.77217 7.96022 4.57838 -0.001684 -0.005864 0.000617 9.61913 5.55119 4.56954 -0.017817 0.003800 0.011623 8.24005 3.14919 4.57311 -0.010452 0.006273 0.004870 6.84257 5.55323 4.56159 -0.000251 -0.000370 0.032708 11.00163 3.14430 4.58226 -0.018291 0.017631 0.008333 8.22907 7.96755 4.56679 0.002673 -0.039147 0.028676 1.29723 0.75140 4.58763 -0.002606 -0.003778 -0.013419 5.45771 7.94455 4.59981 0.000020 -0.020956 0.016921 9.61750 0.74932 4.59268 -0.004570 0.001608 -0.005544 6.84920 3.93205 6.84757 0.010981 -0.000141 0.017299 5.45361 1.54034 6.88393 0.016890 0.018470 -0.022076 4.04757 3.92956 6.83273 0.023423 -0.026058 -0.027814 8.22907 1.54399 6.89116 -0.004884 0.008052 -0.017823 5.45133 6.33811 6.86584 -0.011127 -0.032052 0.046058 15.15105 8.75071 6.89469 -0.001157 -0.000041 -0.013572 13.75067 6.35451 6.84081 -0.009263 -0.002288 -0.007749 12.38211 8.75195 6.88684 -0.004711 0.006292 -0.017240 2.67661 1.54126 6.88365 0.002024 -0.005540 -0.019862 12.37531 3.94621 6.87727 -0.012002 -0.002153 -0.020129 10.99629 1.54556 6.89462 -0.011647 0.009723 -0.027378 9.61877 3.94578 6.88478 -0.037973 0.014240 0.038492 9.61379 8.75306 6.88127 -0.013608 -0.023464 -0.027906 8.24099 6.36062 6.83910 -0.022182 -0.095201 0.150763 6.84498 8.75328 6.88857 0.005356 -0.023355 -0.028095 10.99887 6.35161 6.87950 -0.012632 -0.010188 -0.028008 8.40513 3.47627 9.61631 0.118871 -0.661558 -1.022919 8.15933 5.28707 8.80798 0.071135 -0.272201 1.334347 5.52366 4.87027 9.61791 -0.322194 0.287189 0.064211 4.73196 6.21577 9.60156 -0.066181 -0.196717 0.043707 7.77527 5.39785 9.78984 -0.166141 1.294398 -0.564211 4.75655 5.33111 9.18020 0.335661 0.217613 0.141858 8.60332 3.28683 10.54546 -0.698650 0.078267 1.308180 6.29998 4.47645 11.37846 1.076510 -0.743182 0.230164 7.76816 4.58900 11.22779 -0.241493 0.215003 -1.426969 ----------------------------------------------------------------------------------- total drift: -0.000438 -0.000207 -0.000409 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4561074544 eV energy without entropy= -454.4554117168 energy(sigma->0) = -454.45587554 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.274 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.197 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.273 7.198 7.837 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.197 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.830 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.792 52 0.375 0.215 7.202 7.792 53 0.360 0.216 7.201 7.777 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.218 7.206 7.800 61 0.376 0.215 7.202 7.792 62 0.381 0.224 7.210 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.215 7.203 7.792 65 1.187 0.680 0.380 2.247 66 1.042 0.593 0.281 1.916 67 1.135 0.634 0.338 2.106 68 1.169 0.617 0.347 2.133 69 0.149 0.637 0.000 0.785 70 0.148 0.638 0.000 0.785 71 0.152 0.630 0.000 0.781 72 0.154 0.624 0.000 0.778 73 0.526 0.659 0.093 1.278 -------------------------------------------------- tot 29.34 21.31 462.27 512.93 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): 5784.311 User time (sec): 4671.977 System time (sec): 1112.334 Elapsed time (sec): 5797.558 Maximum memory used (kb): 216440. Average memory used (kb): N/A Minor page faults: 156212 Major page faults: 0 Voluntary context switches: 3453