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 2024.09.27 13:04:40 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 7 2.77 11 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 2.79 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 24 2.79 29 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 10 2.77 4 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 12 2.77 5 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- 4 2.77 9 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 20 2.79 27 2.79 22 2.80 17 0.744 0.746 0.080- 36 2.77 19 2.77 40 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 24 2.77 17 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 25 2.78 26 2.78 18 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 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 31 2.77 38 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 21 2.77 24 2.77 20 2.77 39 2.78 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 29 2.77 22 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 26 2.77 42 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 12 2.80 3 2.80 27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 26 2.77 20 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 31 2.77 32 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 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 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.80 32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 47 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 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 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 35 2.77 20 2.77 55 2.77 34 2.77 44 2.77 38 2.77 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.78 50 2.80 52 2.80 56 2.80 38 0.578 0.828 0.158- 19 2.77 17 2.77 21 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 2.78 50 2.80 57 2.80 61 2.81 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 62 2.77 38 2.77 44 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 2.79 62 2.79 49 2.80 53 2.80 44 0.829 0.327 0.158- 42 2.76 35 2.76 46 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- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78 43 2.79 41 2.79 61 2.81 63 2.82 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 47 2.78 24 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 48 2.78 32 2.78 53 2.78 46 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 46 2.77 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.409 0.236- 66 2.71 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80 62 2.80 51 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 2.79 49 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 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 0.911 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 0.160 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 36 2.81 35 2.81 59 0.911 0.161 0.237- 57 2.77 52 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 59 2.77 66 2.77 49 2.77 64 2.77 52 2.78 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 2.81 45 2.81 62 0.412 0.663 0.235- 66 2.24 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79 53 2.79 49 2.80 63 0.162 0.912 0.237- 57 2.76 59 2.77 61 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.82 64 0.661 0.661 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 0.330- 71 1.01 66 1.99 66 0.459 0.551 0.303- 69 1.06 65 1.99 62 2.24 49 2.71 60 2.77 67 0.245 0.507 0.331- 70 1.00 68 1.57 68 0.103 0.649 0.331- 70 0.98 67 1.57 69 0.425 0.562 0.337- 66 1.06 70 0.152 0.557 0.316- 68 0.98 67 1.00 71 0.603 0.346 0.363- 65 1.01 72 0.336 0.466 0.390- 73 0.462 0.475 0.388- 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) 0.660673080 0.663020830 0.000727740 0.410905750 0.913069450 0.000576630 0.410879300 0.663122500 0.000824090 0.160724670 0.913064230 0.001060450 0.910596830 0.412905750 0.000748200 0.911008200 0.162696210 0.001091600 0.660928090 0.412931260 0.000888790 0.160896290 0.162906540 0.000663360 0.910762330 0.913033370 0.001209930 0.910448190 0.663217210 0.000632620 0.660628920 0.913009290 0.000820280 0.160733930 0.663113860 0.000699290 0.660921320 0.162746640 0.000966230 0.411086420 0.412820160 0.000802980 0.410970660 0.162780700 0.000866760 0.160835950 0.412853680 0.000562840 0.744256920 0.745792510 0.079799020 0.744567400 0.495399830 0.079882630 0.494350330 0.746092330 0.079738780 0.994241930 0.495669410 0.079371120 0.494474040 0.995685190 0.079995070 0.244570480 0.245705570 0.079712720 0.244562610 0.996062510 0.079739810 0.994833180 0.245210140 0.079892610 0.494511130 0.495702210 0.079743740 0.244221960 0.745694790 0.079842850 0.244454240 0.495476790 0.079456900 0.994529740 0.745520990 0.079891630 0.744932500 0.245127020 0.079997440 0.744325400 0.995613400 0.080149200 0.494574010 0.245543140 0.079947130 0.994925740 0.994805370 0.080521840 0.328460520 0.327898870 0.157336630 0.077770320 0.577947820 0.156770440 0.077469630 0.327915980 0.157197910 0.827778710 0.577880340 0.157265520 0.578138340 0.078537430 0.157908430 0.577918500 0.828448220 0.157731900 0.327736200 0.078761510 0.157702090 0.827642940 0.829041450 0.157613650 0.578537990 0.578082170 0.157332840 0.579281140 0.327905380 0.157446680 0.327942420 0.578276600 0.157042690 0.828567310 0.327368760 0.157769520 0.327280870 0.829805420 0.157230830 0.077825880 0.078168210 0.157940810 0.078579740 0.827284720 0.158425360 0.828470800 0.077943610 0.158124200 0.413039920 0.409291450 0.235687490 0.411677740 0.160254870 0.236953330 0.160392460 0.409030550 0.235097800 0.661878880 0.160638390 0.237225790 0.161681040 0.659924230 0.236398010 0.910867560 0.911269070 0.237356830 0.909351390 0.661679140 0.235444040 0.661063630 0.911414520 0.237068110 0.161112600 0.160417710 0.236934390 0.910683840 0.410901420 0.236732570 0.911346410 0.160861120 0.237365280 0.662183810 0.410853280 0.237024090 0.411304480 0.911564790 0.236896020 0.412007450 0.662582630 0.235274570 0.161524710 0.911577030 0.237181310 0.661256260 0.661445980 0.236848740 0.576649320 0.361819890 0.329699920 0.458567520 0.551055690 0.302876180 0.244629170 0.506664450 0.331150850 0.103048190 0.648592520 0.330706140 0.425093220 0.562441610 0.337424440 0.151551540 0.557209190 0.315824950 0.603076170 0.345960330 0.363325570 0.335589540 0.466396850 0.390087850 0.461854420 0.474813340 0.387533320 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) 0.66067308 0.66302083 0.00072774 0.41090575 0.91306945 0.00057663 0.41087930 0.66312250 0.00082409 0.16072467 0.91306423 0.00106045 0.91059683 0.41290575 0.00074820 0.91100820 0.16269621 0.00109160 0.66092809 0.41293126 0.00088879 0.16089629 0.16290654 0.00066336 0.91076233 0.91303337 0.00120993 0.91044819 0.66321721 0.00063262 0.66062892 0.91300929 0.00082028 0.16073393 0.66311386 0.00069929 0.66092132 0.16274664 0.00096623 0.41108642 0.41282016 0.00080298 0.41097066 0.16278070 0.00086676 0.16083595 0.41285368 0.00056284 0.74425692 0.74579251 0.07979902 0.74456740 0.49539983 0.07988263 0.49435033 0.74609233 0.07973878 0.99424193 0.49566941 0.07937112 0.49447404 0.99568519 0.07999507 0.24457048 0.24570557 0.07971272 0.24456261 0.99606251 0.07973981 0.99483318 0.24521014 0.07989261 0.49451113 0.49570221 0.07974374 0.24422196 0.74569479 0.07984285 0.24445424 0.49547679 0.07945690 0.99452974 0.74552099 0.07989163 0.74493250 0.24512702 0.07999744 0.74432540 0.99561340 0.08014920 0.49457401 0.24554314 0.07994713 0.99492574 0.99480537 0.08052184 0.32846052 0.32789887 0.15733663 0.07777032 0.57794782 0.15677044 0.07746963 0.32791598 0.15719791 0.82777871 0.57788034 0.15726552 0.57813834 0.07853743 0.15790843 0.57791850 0.82844822 0.15773190 0.32773620 0.07876151 0.15770209 0.82764294 0.82904145 0.15761365 0.57853799 0.57808217 0.15733284 0.57928114 0.32790538 0.15744668 0.32794242 0.57827660 0.15704269 0.82856731 0.32736876 0.15776952 0.32728087 0.82980542 0.15723083 0.07782588 0.07816821 0.15794081 0.07857974 0.82728472 0.15842536 0.82847080 0.07794361 0.15812420 0.41303992 0.40929145 0.23568749 0.41167774 0.16025487 0.23695333 0.16039246 0.40903055 0.23509780 0.66187888 0.16063839 0.23722579 0.16168104 0.65992423 0.23639801 0.91086756 0.91126907 0.23735683 0.90935139 0.66167914 0.23544404 0.66106363 0.91141452 0.23706811 0.16111260 0.16041771 0.23693439 0.91068384 0.41090142 0.23673257 0.91134641 0.16086112 0.23736528 0.66218381 0.41085328 0.23702409 0.41130448 0.91156479 0.23689602 0.41200745 0.66258263 0.23527457 0.16152471 0.91157703 0.23718131 0.66125626 0.66144598 0.23684874 0.57664932 0.36181989 0.32969992 0.45856752 0.55105569 0.30287618 0.24462917 0.50666445 0.33115085 0.10304819 0.64859252 0.33070614 0.42509322 0.56244161 0.33742444 0.15155154 0.55720919 0.31582495 0.60307617 0.34596033 0.36332557 0.33558954 0.46639685 0.39008785 0.46185442 0.47481334 0.38753332 position of ions in cartesian coordinates (Angst): 11.00023775 6.36601853 0.02114260 9.61722441 8.76686942 0.01675249 8.23136299 6.36699472 0.02394180 6.84346316 8.76681930 0.03080863 12.38461689 3.96452953 0.02173701 11.00215388 1.56213356 0.03171361 9.61670625 3.96477446 0.02582149 2.68690499 1.56415305 0.01927221 15.15888373 8.76652300 0.03515139 13.77055775 6.36790408 0.01837914 12.38554644 8.76629179 0.02383111 5.45797869 6.36691176 0.02031606 8.22974550 1.56261776 0.02807131 6.84612105 3.96370773 0.02332851 5.45875664 1.56294479 0.02518147 4.07180523 3.96402957 0.01635186 12.38576392 7.16075382 2.31835403 11.00116713 4.75659943 2.32078311 9.61673688 7.16363255 2.31660392 13.77077778 4.75918781 2.30592251 11.00171373 9.56010745 2.32404976 4.07358446 2.35915094 2.31584681 8.23306265 9.56373030 2.31663384 12.38892472 2.35439405 2.32107305 8.23049479 4.75950274 2.31674802 6.84138521 7.15981556 2.31962740 5.45688975 4.75733836 2.30841462 15.15900819 7.15814681 2.32104458 9.61784039 2.35359597 2.32411861 13.77139252 9.55941815 2.32852761 6.84444788 2.35759136 2.32265699 16.54529386 9.55165982 2.33935370 5.45929922 3.14833289 4.57100865 4.06605594 5.54918694 4.55455947 2.67668346 3.14849717 4.56697850 12.38094900 5.54853903 4.56894274 6.84512952 0.75407998 4.58762082 10.99978440 7.95437562 4.58249220 4.07018850 0.75623149 4.58162615 13.77174254 7.96007153 4.57905675 9.61876119 5.55047691 4.57089855 8.24015814 3.14839539 4.57420587 6.84151128 5.55234374 4.56246899 11.00099396 3.14324302 4.58358515 8.22851393 7.96740682 4.56793491 1.29616914 0.75053490 4.58856154 5.45721629 7.94320423 4.60263889 9.61724836 0.74837840 4.59388946 6.84821808 3.92982669 6.84729015 5.45259415 1.53869294 6.88406585 4.04569497 3.92732165 6.83015823 8.22867490 1.54237532 6.89198147 5.45079765 6.33628642 6.86793247 15.15027010 8.74958301 6.89578850 13.74987143 6.35313625 6.84021734 12.38152550 8.75097955 6.88740049 2.67550649 1.54025646 6.88351560 12.37447066 3.94528488 6.87765224 10.99573085 1.54451387 6.89603399 9.61910911 3.94482266 6.88612160 9.61330409 8.75242238 6.88240086 8.24087794 6.36181114 6.83529383 6.84408890 8.75253990 6.89068922 10.99797331 6.35089755 6.88102726 8.39898278 3.47402679 9.57857803 8.13884082 5.29098118 8.79928368 5.52084740 4.86475708 9.62073105 4.73792442 6.22748459 9.60781115 7.83083191 5.40030351 9.80299397 4.76909732 5.35006424 9.17547668 8.60405793 3.32175065 10.55548428 6.30609443 4.47812626 11.33299307 7.75263676 4.55893750 11.25877782 -------------------------------------------------------------------------------------------------------- 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 4611 (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) : 0.4224741E+04 (-0.2538720E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.248821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963004 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404387.73303161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81144010 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00138838 eigenvalues EBANDS = 2474.56687307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.74105038 eV energy without entropy = 4224.74243876 energy(sigma->0) = 4224.74151318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4329015E+04 (-0.3925966E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.248821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963004 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404387.73303161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81144010 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00087256 eigenvalues EBANDS = -1854.45019274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.27375448 eV energy without entropy = -104.27462704 energy(sigma->0) = -104.27404533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10272 total energy-change (2. order) :-0.3220654E+03 (-0.3015995E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.248821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963004 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404387.73303161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81144010 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00613267 eigenvalues EBANDS = -2176.52086500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.33916663 eV energy without entropy = -426.34529930 energy(sigma->0) = -426.34121086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.8478999E+01 (-0.8375649E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.248821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963004 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404387.73303161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81144010 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00917746 eigenvalues EBANDS = -2185.00290897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81816582 eV energy without entropy = -434.82734327 energy(sigma->0) = -434.82122497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.2838285E+00 (-0.2830306E+00) number of electron 674.0000010 magnetization 69.7813791 augmentation part 188.6695991 magnetization 54.6497037 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14342.248821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99136E+01 rms(broyden)= 0.99131E+01 rms(prec ) = 0.99824E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65963004 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404387.73303161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.81144010 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00923142 eigenvalues EBANDS = -2185.28679145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10199433 eV energy without entropy = -435.11122575 energy(sigma->0) = -435.10507147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9687 total energy-change (2. order) : 0.5757762E+02 (-0.1150348E+02) number of electron 674.0000011 magnetization 66.5640602 augmentation part 198.5666300 magnetization 48.0779349 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.189989 electrons x Angstroem Tr[quadrupol] -14332.857384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001056 eV added-field ion interaction 1.613149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68137E+01 rms(broyden)= 0.68136E+01 rms(prec ) = 0.70426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 1.0500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.26441975 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403651.36209628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.26261269 PAW double counting = 52032.32960422 -50323.53955170 entropy T*S EENTRO = 0.00071885 eigenvalues EBANDS = -2784.06568184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.52437084 eV energy without entropy = -377.52508970 energy(sigma->0) = -377.52461046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) :-0.1630550E+03 (-0.1957919E+02) number of electron 674.0000010 magnetization 63.9356560 augmentation part 192.8982812 magnetization 50.8309832 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.728285 electrons x Angstroem Tr[quadrupol] -14352.958525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.217765 eV added-field ion interaction -47.585761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97388E+01 rms(broyden)= 0.97386E+01 rms(prec ) = 0.11537E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8496 1.3788 0.3204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.84880136 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404421.62107399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.67254539 PAW double counting = 56982.07597664 -55317.76090590 entropy T*S EENTRO = 0.01534350 eigenvalues EBANDS = -2069.39567628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -540.57938580 eV energy without entropy = -540.59472931 energy(sigma->0) = -540.58450030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10219 total energy-change (2. order) : 0.5890451E+02 (-0.9336631E+01) number of electron 674.0000011 magnetization 62.5799404 augmentation part 199.1023309 magnetization 47.8810619 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.804052 electrons x Angstroem Tr[quadrupol] -14349.621668 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.230028 eV added-field ion interaction 82.372332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79305E+01 rms(broyden)= 0.79292E+01 rms(prec ) = 0.99754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7536 1.6016 0.4490 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.79463100 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403970.25329195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.96428219 PAW double counting = 59884.96772408 -58253.57514809 entropy T*S EENTRO = -0.01567171 eigenvalues EBANDS = -2562.14300664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -481.67487765 eV energy without entropy = -481.65920594 energy(sigma->0) = -481.66965375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10117 total energy-change (2. order) : 0.6443454E+02 (-0.4096770E+01) number of electron 674.0000010 magnetization 60.4327820 augmentation part 200.9687114 magnetization 50.4271914 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.781873 electrons x Angstroem Tr[quadrupol] -14338.824560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.092889 eV added-field ion interaction -57.661082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55215E+01 rms(broyden)= 0.55201E+01 rms(prec ) = 0.76898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7783 1.9293 0.7328 0.3196 0.1313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.89835613 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403790.36757575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.81632094 PAW double counting = 60878.25848020 -59257.52379776 entropy T*S EENTRO = 0.01977882 eigenvalues EBANDS = -2527.92750044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24033440 eV energy without entropy = -417.26011323 energy(sigma->0) = -417.24692734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) : 0.4643468E+01 (-0.4977289E+01) number of electron 674.0000011 magnetization 58.0551771 augmentation part 200.0859140 magnetization 41.6682258 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.141332 electrons x Angstroem Tr[quadrupol] -14354.394406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038109 eV added-field ion interaction 47.149274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51649E+01 rms(broyden)= 0.51646E+01 rms(prec ) = 0.64248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7522 2.2051 0.8221 0.3590 0.2643 0.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.76349141 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404081.16231619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67389496 PAW double counting = 61646.26019369 -60030.29425290 entropy T*S EENTRO = 0.00183022 eigenvalues EBANDS = -2331.42531084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59686619 eV energy without entropy = -412.59869641 energy(sigma->0) = -412.59747626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9622 total energy-change (2. order) : 0.2890364E+02 (-0.8324857E+00) number of electron 674.0000011 magnetization 57.2089672 augmentation part 200.5011966 magnetization 42.6922663 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.149003 electrons x Angstroem Tr[quadrupol] -14352.632641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction 3.487996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34692E+01 rms(broyden)= 0.34691E+01 rms(prec ) = 0.40560E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6983 1.9636 0.7763 0.7763 0.2795 0.2795 0.1148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.13967329 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404116.91519832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.88255268 PAW double counting = 62336.35305968 -60725.63125918 entropy T*S EENTRO = 0.00818429 eigenvalues EBANDS = -2221.11584036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69322447 eV energy without entropy = -383.70140876 energy(sigma->0) = -383.69595256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10241 total energy-change (2. order) : 0.7051754E+01 (-0.6423145E+00) number of electron 674.0000011 magnetization 56.0500548 augmentation part 200.9532652 magnetization 40.6966665 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.311344 electrons x Angstroem Tr[quadrupol] -14348.518947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002836 eV added-field ion interaction -0.143275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27754E+01 rms(broyden)= 0.27753E+01 rms(prec ) = 0.35026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6634 1.8556 0.8799 0.8799 0.1136 0.3698 0.2726 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50621630 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404021.60406789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.92949683 PAW double counting = 61836.93105341 -60219.05663572 entropy T*S EENTRO = -0.00123707 eigenvalues EBANDS = -2314.93190017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.64147085 eV energy without entropy = -376.64023378 energy(sigma->0) = -376.64105849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10374 total energy-change (2. order) : 0.2783279E+01 (-0.4198609E+00) number of electron 674.0000011 magnetization 54.7869654 augmentation part 200.9288479 magnetization 38.5347409 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.163378 electrons x Angstroem Tr[quadrupol] -14346.108172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000781 eV added-field ion interaction 0.899739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17082E+01 rms(broyden)= 0.17081E+01 rms(prec ) = 0.19507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6443 1.9397 0.8904 0.8904 0.5831 0.2705 0.2705 0.1138 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.55128510 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403976.55341345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.40109529 PAW double counting = 61676.59991894 -60055.41607182 entropy T*S EENTRO = -0.00478912 eigenvalues EBANDS = -2360.02182061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.85819220 eV energy without entropy = -373.85340308 energy(sigma->0) = -373.85659583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.1487561E+01 (-0.1866788E+00) number of electron 674.0000011 magnetization 53.6885085 augmentation part 200.8331661 magnetization 37.8264862 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.185814 electrons x Angstroem Tr[quadrupol] -14345.841533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001010 eV added-field ion interaction -1.023295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12643E+01 rms(broyden)= 0.12641E+01 rms(prec ) = 0.13556E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6041 1.9636 0.8871 0.8871 0.4950 0.3042 0.3042 0.1138 0.2407 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62802183 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403976.14638192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.96985477 PAW double counting = 61792.50896862 -60171.82619853 entropy T*S EENTRO = -0.01660153 eigenvalues EBANDS = -2357.04902032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.34575363 eV energy without entropy = -375.32915209 energy(sigma->0) = -375.34021978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10278 total energy-change (2. order) :-0.4228826E+01 (-0.9501670E-01) number of electron 674.0000011 magnetization 51.3253576 augmentation part 200.7864198 magnetization 35.1601832 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.248044 electrons x Angstroem Tr[quadrupol] -14346.336294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001800 eV added-field ion interaction -1.366001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11321E+01 rms(broyden)= 0.11321E+01 rms(prec ) = 0.12483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6549 2.0136 0.9347 0.9347 0.6654 0.6654 0.4714 0.2748 0.2748 0.1138 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28452584 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403989.65648548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.65299147 PAW double counting = 61848.37694651 -60228.19194273 entropy T*S EENTRO = -0.00794673 eigenvalues EBANDS = -2343.61827239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.57458005 eV energy without entropy = -379.56663332 energy(sigma->0) = -379.57193114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.5996861E+01 (-0.2327375E+00) number of electron 674.0000011 magnetization 48.3192917 augmentation part 200.6219057 magnetization 32.8111122 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.128668 electrons x Angstroem Tr[quadrupol] -14347.364646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -0.324688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11586E+01 rms(broyden)= 0.11585E+01 rms(prec ) = 0.12310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7217 2.1664 1.3324 1.3324 0.8470 0.5769 0.5769 0.1138 0.2782 0.2782 0.2019 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32715442 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404022.59940260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.81737974 PAW double counting = 61926.19247109 -60306.78704819 entropy T*S EENTRO = 0.00011148 eigenvalues EBANDS = -2313.10771048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57144108 eV energy without entropy = -385.57155256 energy(sigma->0) = -385.57147824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.4819431E+01 (-0.1874609E+00) number of electron 674.0000011 magnetization 46.3614149 augmentation part 200.4390666 magnetization 31.2886715 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.053449 electrons x Angstroem Tr[quadrupol] -14347.826995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000084 eV added-field ion interaction -0.772762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10387E+01 rms(broyden)= 0.10387E+01 rms(prec ) = 0.11107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7220 2.2247 1.4154 1.4154 0.9788 0.5324 0.5324 0.4670 0.1138 0.2750 0.2750 0.1981 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87948178 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404046.69630302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.05821353 PAW double counting = 61968.33883869 -60349.18018654 entropy T*S EENTRO = -0.00609684 eigenvalues EBANDS = -2290.37042363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.39087257 eV energy without entropy = -390.38477573 energy(sigma->0) = -390.38884029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.2010041E+01 (-0.7584123E-01) number of electron 674.0000011 magnetization 44.2733701 augmentation part 200.3498386 magnetization 29.5574417 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.090880 electrons x Angstroem Tr[quadrupol] -14347.496840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction -1.313940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90030E+00 rms(broyden)= 0.90029E+00 rms(prec ) = 0.98219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7174 2.1591 1.5629 1.2051 1.2051 0.6341 0.6341 0.5363 0.1138 0.2750 0.2750 0.3097 0.2176 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.33814551 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404044.42256338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.22480700 PAW double counting = 61883.04661026 -60262.64289112 entropy T*S EENTRO = -0.00235667 eigenvalues EBANDS = -2294.52826856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.40091350 eV energy without entropy = -392.39855683 energy(sigma->0) = -392.40012794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11042 total energy-change (2. order) :-0.3157261E+01 (-0.8307598E-01) number of electron 674.0000011 magnetization 42.8427065 augmentation part 200.2605250 magnetization 28.7815954 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.097938 electrons x Angstroem Tr[quadrupol] -14347.080685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000281 eV added-field ion interaction -1.415982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71646E+00 rms(broyden)= 0.71645E+00 rms(prec ) = 0.81302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 2.0661 2.0661 1.0657 1.0657 0.6988 0.6988 0.4554 0.4554 0.1138 0.2773 0.2773 0.1986 0.2277 0.2277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.23606491 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404036.77607079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.26581910 PAW double counting = 61748.84565976 -60126.56150322 entropy T*S EENTRO = 0.00430202 eigenvalues EBANDS = -2305.15804996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.55817472 eV energy without entropy = -395.56247673 energy(sigma->0) = -395.55960872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.2229274E+01 (-0.3553757E-01) number of electron 674.0000011 magnetization 42.1316210 augmentation part 200.2275608 magnetization 28.5625019 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.050474 electrons x Angstroem Tr[quadrupol] -14347.035746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -0.277963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61276E+00 rms(broyden)= 0.61275E+00 rms(prec ) = 0.66759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6842 2.0801 2.0801 1.0435 1.0435 0.7484 0.7484 0.4521 0.4521 0.1138 0.2872 0.2872 0.2604 0.2604 0.1972 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.37428993 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404033.71798071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.58823333 PAW double counting = 61692.42658718 -60069.33938917 entropy T*S EENTRO = -0.00631108 eigenvalues EBANDS = -2310.69848177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.78744883 eV energy without entropy = -397.78113774 energy(sigma->0) = -397.78534513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.9570258E+00 (-0.8776547E-02) number of electron 674.0000011 magnetization 39.4490877 augmentation part 200.2235980 magnetization 26.1808862 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.052179 electrons x Angstroem Tr[quadrupol] -14346.957141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -1.688494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58741E+00 rms(broyden)= 0.58741E+00 rms(prec ) = 0.63380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7413 2.2293 2.2293 1.1077 1.1077 0.9365 0.9365 0.5543 0.5543 0.5474 0.1138 0.3399 0.2762 0.2762 0.2407 0.1988 0.2119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96375310 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404032.64217653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.79824940 PAW double counting = 61686.61168257 -60063.42314028 entropy T*S EENTRO = -0.01202907 eigenvalues EBANDS = -2310.62641724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.74447458 eV energy without entropy = -398.73244552 energy(sigma->0) = -398.74046489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12250 total energy-change (2. order) :-0.2330185E+01 (-0.6079761E-01) number of electron 674.0000011 magnetization 34.8359262 augmentation part 200.2153866 magnetization 22.7843687 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.023112 electrons x Angstroem Tr[quadrupol] -14347.090271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.092689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57302E+00 rms(broyden)= 0.57301E+00 rms(prec ) = 0.60777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7876 2.9852 2.1968 1.3481 1.3481 0.8568 0.8568 0.6612 0.5908 0.5908 0.3819 0.1138 0.2768 0.2768 0.2600 0.2369 0.1982 0.2096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55962250 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404031.34982416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.12700839 PAW double counting = 61670.16481599 -60046.77951301 entropy T*S EENTRO = -0.02241632 eigenvalues EBANDS = -2313.35995599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.07465914 eV energy without entropy = -401.05224282 energy(sigma->0) = -401.06718703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13463 total energy-change (2. order) :-0.3386896E+01 (-0.1335599E+00) number of electron 674.0000011 magnetization 29.5991084 augmentation part 200.1728486 magnetization 19.3544696 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.001982 electrons x Angstroem Tr[quadrupol] -14347.216045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.099621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54008E+00 rms(broyden)= 0.54006E+00 rms(prec ) = 0.58311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8583 4.2987 2.2095 1.4803 1.4803 0.8389 0.8389 0.7391 0.6026 0.6026 0.4834 0.1138 0.2766 0.2766 0.3148 0.2592 0.2267 0.1990 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75194828 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404026.96072635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.67598244 PAW double counting = 61605.27818270 -59981.25020876 entropy T*S EENTRO = -0.01492792 eigenvalues EBANDS = -2320.52740876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.46155491 eV energy without entropy = -404.44662699 energy(sigma->0) = -404.45657894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13661 total energy-change (2. order) :-0.3608150E+01 (-0.1338049E+00) number of electron 674.0000011 magnetization 24.3649178 augmentation part 200.0463165 magnetization 15.9736520 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.006238 electrons x Angstroem Tr[quadrupol] -14347.290306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.294909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53316E+00 rms(broyden)= 0.53315E+00 rms(prec ) = 0.58824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 6.1609 2.1861 1.5587 1.5587 0.8634 0.8634 0.7195 0.6030 0.6030 0.5377 0.4080 0.1138 0.2767 0.2767 0.3148 0.2419 0.2121 0.1995 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.94723477 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404019.15912820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.82036333 PAW double counting = 61516.02198831 -59891.22586956 entropy T*S EENTRO = -0.01746724 eigenvalues EBANDS = -2330.04242988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.06970500 eV energy without entropy = -408.05223776 energy(sigma->0) = -408.06388259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13297 total energy-change (2. order) :-0.2434296E+01 (-0.1012598E+00) number of electron 674.0000011 magnetization 22.5717655 augmentation part 199.9812867 magnetization 16.4171612 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.010520 electrons x Angstroem Tr[quadrupol] -14347.409301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.403210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51778E+00 rms(broyden)= 0.51777E+00 rms(prec ) = 0.54837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9201 6.4876 2.1834 1.5799 1.5799 0.8715 0.8715 0.6635 0.6035 0.6035 0.4855 0.4855 0.3281 0.2768 0.2768 0.1138 0.2425 0.2145 0.1980 0.2019 0.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05553343 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404007.62336747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.66754298 PAW double counting = 61452.78377815 -59827.79142215 entropy T*S EENTRO = -0.02909251 eigenvalues EBANDS = -2342.15257684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.50400095 eV energy without entropy = -410.47490844 energy(sigma->0) = -410.49430345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10938 total energy-change (2. order) :-0.1028822E+01 (-0.1173993E-01) number of electron 674.0000011 magnetization 24.2979092 augmentation part 199.9657329 magnetization 19.1120801 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.001036 electrons x Angstroem Tr[quadrupol] -14347.411338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.036600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51779E+00 rms(broyden)= 0.51778E+00 rms(prec ) = 0.54537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 6.4697 2.1712 1.5195 1.5195 0.7036 0.8562 0.8562 0.7866 0.6050 0.6050 0.5374 0.5374 0.1138 0.3283 0.2767 0.2767 0.2542 0.2350 0.2096 0.1986 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61572719 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404001.71579949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.62551132 PAW double counting = 61441.39348235 -59816.56322448 entropy T*S EENTRO = -0.02846397 eigenvalues EBANDS = -2347.44565945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53282307 eV energy without entropy = -411.50435910 energy(sigma->0) = -411.52333508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10575 total energy-change (2. order) : 0.3218815E+00 (-0.7797351E-02) number of electron 674.0000011 magnetization 27.5652340 augmentation part 199.9880180 magnetization 21.2052004 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.035035 electrons x Angstroem Tr[quadrupol] -14347.437318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 1.238247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47349E+00 rms(broyden)= 0.47349E+00 rms(prec ) = 0.48744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 6.3387 2.1016 2.1440 1.4796 1.4796 0.8592 0.8592 0.8103 0.6138 0.6138 0.6129 0.6129 0.1138 0.3634 0.2766 0.2766 0.3108 0.2524 0.2356 0.2094 0.1988 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89053866 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404007.84246762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06024786 PAW double counting = 61445.73632636 -59820.56486332 entropy T*S EENTRO = -0.02838600 eigenvalues EBANDS = -2343.04794093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21094153 eV energy without entropy = -411.18255553 energy(sigma->0) = -411.20147953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11486 total energy-change (2. order) : 0.5891638E+00 (-0.1404719E-01) number of electron 674.0000011 magnetization 29.6484807 augmentation part 199.9817322 magnetization 21.5577251 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.054700 electrons x Angstroem Tr[quadrupol] -14347.443245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 2.096475 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47942E+00 rms(broyden)= 0.47941E+00 rms(prec ) = 0.49616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 6.2755 3.2770 2.1598 1.4705 1.4705 0.8787 0.8787 0.7578 0.6256 0.6256 0.6355 0.6355 0.3951 0.1138 0.2766 0.2766 0.3297 0.2823 0.2511 0.2313 0.2090 0.1987 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.74871424 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404016.11142633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91194664 PAW double counting = 61480.01024462 -59854.80141244 entropy T*S EENTRO = -0.01200850 eigenvalues EBANDS = -2335.95343943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.62177775 eV energy without entropy = -410.60976925 energy(sigma->0) = -410.61777491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10363 total energy-change (2. order) : 0.1716096E+00 (-0.4305178E-02) number of electron 674.0000011 magnetization 30.3907137 augmentation part 199.9755655 magnetization 21.5462570 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.061484 electrons x Angstroem Tr[quadrupol] -14347.426795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction 2.539960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51000E+00 rms(broyden)= 0.50999E+00 rms(prec ) = 0.52576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 6.2497 3.4626 2.1628 1.4696 1.4696 0.8809 0.8809 0.7512 0.6278 0.6278 0.6344 0.6344 0.3969 0.1138 0.2766 0.2766 0.3318 0.2856 0.2513 0.2313 0.2091 0.1987 0.1843 0.0398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.19217679 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404018.91698227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27136642 PAW double counting = 61496.60345278 -59871.38359783 entropy T*S EENTRO = -0.00675241 eigenvalues EBANDS = -2333.79543509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45016814 eV energy without entropy = -410.44341573 energy(sigma->0) = -410.44791734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.1645293E+00 (-0.9003578E-03) number of electron 674.0000011 magnetization 22.7062404 augmentation part 199.9711023 magnetization 13.6535810 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.065492 electrons x Angstroem Tr[quadrupol] -14347.428916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction 2.705525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52560E+00 rms(broyden)= 0.52560E+00 rms(prec ) = 0.53949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9880 7.7146 2.1305 1.7145 1.7145 1.4802 1.4802 0.9337 0.9337 0.7890 0.7890 0.6122 0.6122 0.6757 0.5159 0.1138 0.3609 0.2766 0.2766 0.3066 0.2521 0.2343 0.2093 0.1987 0.1842 0.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35772703 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -404020.08263260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49500266 PAW double counting = 61501.93652303 -59876.69806524 entropy T*S EENTRO = -0.00717613 eigenvalues EBANDS = -2332.87262105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.28563883 eV energy without entropy = -410.27846271 energy(sigma->0) = -410.28324679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15531 total energy-change (2. order) :-0.1363550E+01 (-0.5137483E-01) number of electron 674.0000011 magnetization 11.4221551 augmentation part 199.9650759 magnetization 5.6210141 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.048284 electrons x Angstroem Tr[quadrupol] -14347.234226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 1.706539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55368E+00 rms(broyden)= 0.55366E+00 rms(prec ) = 0.57094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 11.9951 2.1369 2.1369 2.1372 1.4771 1.4771 1.0557 1.0557 0.8664 0.8664 0.6070 0.6070 0.5924 0.5924 0.1138 0.3812 0.2766 0.2766 0.3216 0.2962 0.2517 0.2346 0.2093 0.1987 0.1839 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.35879800 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403995.34874918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.80925913 PAW double counting = 61452.74953631 -59828.02648476 entropy T*S EENTRO = -0.02979212 eigenvalues EBANDS = -2355.74735919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.64918837 eV energy without entropy = -411.61939624 energy(sigma->0) = -411.63925766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16526 total energy-change (2. order) :-0.5267716E+00 (-0.7991241E-01) number of electron 674.0000011 magnetization 5.0580356 augmentation part 200.0135682 magnetization 3.4616055 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.052301 electrons x Angstroem Tr[quadrupol] -14346.752864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 1.848506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46880E+00 rms(broyden)= 0.46877E+00 rms(prec ) = 0.47410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 15.4831 2.2018 2.2018 2.1215 1.4757 1.4757 1.0898 1.0898 0.8227 0.8227 0.6107 0.6107 0.5860 0.5860 0.4702 0.1138 0.2766 0.2766 0.3468 0.3161 0.2821 0.2521 0.2338 0.2093 0.1987 0.1837 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50075342 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403949.40318471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85557352 PAW double counting = 61376.31588356 -59752.46917582 entropy T*S EENTRO = 0.01355617 eigenvalues EBANDS = -2400.57496960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.17596001 eV energy without entropy = -412.18951617 energy(sigma->0) = -412.18047873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14743 total energy-change (2. order) :-0.1533811E+01 (-0.1776012E-01) number of electron 674.0000011 magnetization 5.0216460 augmentation part 200.0565420 magnetization 4.2660197 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.045564 electrons x Angstroem Tr[quadrupol] -14346.351873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 1.338482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27934E+00 rms(broyden)= 0.27933E+00 rms(prec ) = 0.28638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2376 15.4098 2.1819 2.1819 2.1039 1.5056 1.5056 1.0934 1.0934 0.7818 0.7818 0.6155 0.6155 0.5722 0.5722 0.4635 0.1138 0.3352 0.3352 0.2767 0.2767 0.3042 0.2717 0.2444 0.2370 0.2094 0.1987 0.1879 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.99074879 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403926.31994293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11741296 PAW double counting = 61345.54454584 -59722.10001111 entropy T*S EENTRO = 0.00513941 eigenvalues EBANDS = -2422.53326791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70977149 eV energy without entropy = -413.71491089 energy(sigma->0) = -413.71148462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10599 total energy-change (2. order) :-0.2303525E+00 (-0.1081404E-02) number of electron 674.0000011 magnetization 5.9390832 augmentation part 200.0655499 magnetization 5.2360242 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.041014 electrons x Angstroem Tr[quadrupol] -14346.202064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 1.082473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24138E+00 rms(broyden)= 0.24138E+00 rms(prec ) = 0.24800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2442 15.6142 2.2993 2.2993 2.0364 1.5202 1.5202 1.1464 1.1464 0.7700 0.7700 0.6913 0.6913 0.6049 0.6049 0.5974 0.5974 0.1138 0.3793 0.2766 0.2766 0.3225 0.3008 0.2516 0.2387 0.2327 0.2093 0.1987 0.1838 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73475104 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403922.19379809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84119137 PAW double counting = 61360.82463134 -59737.56299685 entropy T*S EENTRO = 0.00423823 eigenvalues EBANDS = -2426.17374451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.94012401 eV energy without entropy = -413.94436224 energy(sigma->0) = -413.94153675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11007 total energy-change (2. order) :-0.1845561E+00 (-0.2090768E-02) number of electron 674.0000011 magnetization 4.8702049 augmentation part 200.0831573 magnetization 4.0679819 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.042426 electrons x Angstroem Tr[quadrupol] -14345.994380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 0.866570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25250E+00 rms(broyden)= 0.25250E+00 rms(prec ) = 0.26575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 18.4438 2.3746 2.3746 1.7882 1.7882 1.6622 1.2506 1.2506 0.9035 0.9035 0.7232 0.7232 0.6089 0.6089 0.6102 0.6102 0.1138 0.4021 0.2766 0.2766 0.3508 0.3111 0.2730 0.2515 0.2343 0.2093 0.1987 0.1877 0.1838 0.1737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51884420 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403915.99903616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58050647 PAW double counting = 61399.49042087 -59776.63856701 entropy T*S EENTRO = 0.00786467 eigenvalues EBANDS = -2431.67031659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.12468009 eV energy without entropy = -414.13254476 energy(sigma->0) = -414.12730165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12201 total energy-change (2. order) :-0.4297189E+00 (-0.3598836E-02) number of electron 674.0000011 magnetization 2.5176138 augmentation part 200.1465361 magnetization 1.9198155 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.066783 electrons x Angstroem Tr[quadrupol] -14345.660046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction 3.555854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17996E+00 rms(broyden)= 0.17995E+00 rms(prec ) = 0.19533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 20.3690 2.2345 2.2345 2.0140 2.0140 1.4567 1.3204 1.3204 0.9341 0.9341 0.7581 0.7581 0.6117 0.6117 0.6164 0.6164 0.5214 0.1138 0.2766 0.2766 0.3628 0.3462 0.3081 0.2671 0.2505 0.2344 0.2093 0.1987 0.1876 0.1838 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.20805084 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403893.03331025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86697171 PAW double counting = 61454.39378104 -59832.53391454 entropy T*S EENTRO = 0.00446537 eigenvalues EBANDS = -2456.04604660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55439897 eV energy without entropy = -414.55886434 energy(sigma->0) = -414.55588742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11680 total energy-change (2. order) :-0.4958481E+00 (-0.2874848E-02) number of electron 674.0000011 magnetization 1.3299521 augmentation part 200.1809847 magnetization 1.1467786 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.055290 electrons x Angstroem Tr[quadrupol] -14345.082507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 1.459249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10635E+00 rms(broyden)= 0.10635E+00 rms(prec ) = 0.11263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 21.3063 2.2335 2.2335 2.0935 2.0935 1.4221 1.4221 1.3817 1.0070 1.0070 0.8140 0.8140 0.6089 0.6089 0.6487 0.5862 0.5862 0.1138 0.4022 0.3744 0.2766 0.2766 0.3129 0.2995 0.2595 0.2513 0.2343 0.2093 0.1987 0.1838 0.1876 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11148623 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403875.02269307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23740346 PAW double counting = 61450.26292916 -59828.73337442 entropy T*S EENTRO = -0.00078026 eigenvalues EBANDS = -2471.49082167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.05024711 eV energy without entropy = -415.04946686 energy(sigma->0) = -415.04998703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11411 total energy-change (2. order) :-0.5255727E+00 (-0.2273142E-02) number of electron 674.0000011 magnetization 1.4789984 augmentation part 200.2098979 magnetization 1.5092632 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.086121 electrons x Angstroem Tr[quadrupol] -14344.660555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction 4.328600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10076E+00 rms(broyden)= 0.10076E+00 rms(prec ) = 0.11413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 21.4702 2.3050 2.3050 2.0285 2.0285 1.4747 1.4747 1.3458 1.0447 1.0447 0.8220 0.8220 0.6844 0.6098 0.6098 0.5997 0.5997 0.4661 0.4131 0.1138 0.2766 0.2766 0.3512 0.3142 0.2817 0.2558 0.2477 0.2344 0.2093 0.1987 0.1875 0.1838 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.98071063 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403855.41840664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60950714 PAW double counting = 61454.05567755 -59832.81206133 entropy T*S EENTRO = -0.00115382 eigenvalues EBANDS = -2493.57569685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57581985 eV energy without entropy = -415.57466603 energy(sigma->0) = -415.57543525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) :-0.1939919E+00 (-0.9831280E-03) number of electron 674.0000011 magnetization 1.6375619 augmentation part 200.2183807 magnetization 1.6323602 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.100051 electrons x Angstroem Tr[quadrupol] -14344.427886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000293 eV added-field ion interaction 6.222771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95270E-01 rms(broyden)= 0.95268E-01 rms(prec ) = 0.11072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 21.8190 2.4138 2.4138 1.8140 1.8140 1.5748 1.5748 1.1381 1.0874 1.0874 0.8476 0.8476 0.7435 0.7435 0.7267 0.6094 0.6094 0.5505 0.4415 0.1138 0.3617 0.2766 0.2766 0.3153 0.2957 0.2636 0.2504 0.2343 0.2093 0.1987 0.1838 0.1875 0.2040 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.87480550 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403846.45249096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40145661 PAW double counting = 61458.61982926 -59837.42661777 entropy T*S EENTRO = -0.00129989 eigenvalues EBANDS = -2504.37109795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76981174 eV energy without entropy = -415.76851185 energy(sigma->0) = -415.76937844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.4741003E-01 (-0.1303748E-02) number of electron 674.0000011 magnetization 1.0700801 augmentation part 200.2252124 magnetization 1.0227121 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.101098 electrons x Angstroem Tr[quadrupol] -14344.007780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000299 eV added-field ion interaction 6.589567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83286E-01 rms(broyden)= 0.83284E-01 rms(prec ) = 0.89642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 22.5040 2.4275 2.4275 1.8296 1.8296 1.4249 1.4249 1.5278 1.4237 0.8921 0.8921 0.8344 0.8344 0.8626 0.6078 0.6078 0.5816 0.5816 0.5480 0.1138 0.2766 0.2766 0.3568 0.3568 0.3138 0.2890 0.2552 0.2501 0.2343 0.2093 0.1987 0.1876 0.1838 0.1691 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.24159536 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403834.23278718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34869790 PAW double counting = 61460.24508679 -59839.04139299 entropy T*S EENTRO = -0.00125027 eigenvalues EBANDS = -2516.96277484 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81722177 eV energy without entropy = -415.81597150 energy(sigma->0) = -415.81680501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.7694226E-01 (-0.1329287E-02) number of electron 674.0000011 magnetization 0.3813254 augmentation part 200.2326693 magnetization 0.4180703 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.102557 electrons x Angstroem Tr[quadrupol] -14343.493209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000308 eV added-field ion interaction 6.684665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62795E-01 rms(broyden)= 0.62794E-01 rms(prec ) = 0.65051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 22.9957 2.5386 2.5386 2.4303 1.9181 1.9181 1.3975 1.3975 0.9404 0.9404 1.0062 1.0062 0.8333 0.8333 0.6071 0.6071 0.6578 0.5920 0.5920 0.4130 0.1138 0.3710 0.2766 0.2766 0.3181 0.3080 0.2746 0.2540 0.2493 0.2344 0.2093 0.1987 0.1875 0.1838 0.1702 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.33668406 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403818.75632588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26076762 PAW double counting = 61447.49994930 -59826.16647898 entropy T*S EENTRO = -0.00068441 eigenvalues EBANDS = -2532.65367920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89416403 eV energy without entropy = -415.89347962 energy(sigma->0) = -415.89393589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11720 total energy-change (2. order) :-0.1445149E+00 (-0.1295058E-02) number of electron 674.0000011 magnetization 0.7337161 augmentation part 200.2347145 magnetization 0.8670760 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.106326 electrons x Angstroem Tr[quadrupol] -14342.976252 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction 6.613083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63760E-01 rms(broyden)= 0.63760E-01 rms(prec ) = 0.66247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 22.8892 3.7270 2.4080 2.4080 1.9208 1.9208 1.4687 1.4687 1.1103 1.0271 1.0271 0.8593 0.8593 0.7845 0.7845 0.6091 0.6091 0.6192 0.6192 0.5127 0.1138 0.3880 0.3766 0.2766 0.2766 0.3162 0.3052 0.2722 0.2344 0.2517 0.2468 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.26507904 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403803.22950006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10348702 PAW double counting = 61432.72881597 -59811.20243226 entropy T*S EENTRO = 0.00012627 eigenvalues EBANDS = -2548.28985836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03867891 eV energy without entropy = -416.03880518 energy(sigma->0) = -416.03872100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12226 total energy-change (2. order) :-0.1115404E+00 (-0.1914993E-02) number of electron 674.0000011 magnetization 1.0203864 augmentation part 200.2249491 magnetization 1.0240899 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.103912 electrons x Angstroem Tr[quadrupol] -14342.334882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 5.842845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51931E-01 rms(broyden)= 0.51930E-01 rms(prec ) = 0.58423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4162 22.8625 5.2102 2.0463 2.0463 1.8391 1.8391 1.8156 1.5085 1.5085 1.0697 1.0697 0.8772 0.8772 0.8461 0.8461 0.6083 0.6083 0.6396 0.5878 0.5878 0.4233 0.1138 0.3742 0.2766 0.2766 0.3308 0.3104 0.2954 0.2698 0.2344 0.2511 0.2473 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.49485576 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403786.74063389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99846673 PAW double counting = 61436.09410169 -59814.40314479 entropy T*S EENTRO = 0.00010359 eigenvalues EBANDS = -2564.17957188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15021932 eV energy without entropy = -416.15032291 energy(sigma->0) = -416.15025385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11765 total energy-change (2. order) :-0.8881263E-01 (-0.1091800E-02) number of electron 674.0000011 magnetization 0.6499128 augmentation part 200.2185840 magnetization 0.5393613 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.097857 electrons x Angstroem Tr[quadrupol] -14341.864208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 4.918455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59138E-01 rms(broyden)= 0.59137E-01 rms(prec ) = 0.69787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 23.0989 5.4558 2.2353 2.2353 1.9474 1.8133 1.8133 1.4543 1.4543 1.0538 1.0538 0.8845 0.8845 0.8807 0.8807 0.6080 0.6080 0.6758 0.5877 0.5877 0.4242 0.1138 0.3779 0.2766 0.2766 0.3205 0.3205 0.3154 0.3010 0.2658 0.2517 0.2344 0.2457 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.57050150 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403774.46625420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89205981 PAW double counting = 61446.70265220 -59824.98841840 entropy T*S EENTRO = -0.00006200 eigenvalues EBANDS = -2575.53511432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23903195 eV energy without entropy = -416.23896995 energy(sigma->0) = -416.23901128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10529 total energy-change (2. order) :-0.5244450E-01 (-0.1921868E-03) number of electron 674.0000011 magnetization 0.2342475 augmentation part 200.2203649 magnetization 0.1741898 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.093569 electrons x Angstroem Tr[quadrupol] -14341.780262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000256 eV added-field ion interaction 4.423752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39845E-01 rms(broyden)= 0.39845E-01 rms(prec ) = 0.47146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 23.3364 6.1321 2.4944 2.4944 1.8258 1.8258 1.7561 1.4303 1.4303 1.2208 1.2208 0.9088 0.9088 0.8597 0.8597 0.8057 0.6088 0.6088 0.6059 0.6059 0.5135 0.5135 0.1138 0.3820 0.3788 0.2766 0.2766 0.3194 0.3050 0.2799 0.2651 0.2344 0.2512 0.2463 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.07582326 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403771.74238867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81254320 PAW double counting = 61446.39666900 -59824.70291046 entropy T*S EENTRO = -0.00043001 eigenvalues EBANDS = -2577.71638624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29147645 eV energy without entropy = -416.29104644 energy(sigma->0) = -416.29133312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.7303316E-01 (-0.3540138E-03) number of electron 674.0000011 magnetization 0.1497161 augmentation part 200.2221745 magnetization 0.1459632 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.084598 electrons x Angstroem Tr[quadrupol] -14341.716795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction 3.747226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25215E-01 rms(broyden)= 0.25214E-01 rms(prec ) = 0.27172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 23.2060 8.0665 2.3254 2.3254 2.0365 2.0365 1.8287 1.8287 1.4298 1.4298 1.1022 0.9256 0.9256 0.8543 0.8543 0.8204 0.6085 0.6085 0.6503 0.6077 0.6077 0.4844 0.1138 0.3863 0.3863 0.2766 0.2766 0.3370 0.3092 0.3010 0.2724 0.2344 0.2523 0.2511 0.2450 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.39934415 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403770.13168725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72755640 PAW double counting = 61442.94283096 -59821.22420827 entropy T*S EENTRO = -0.00050477 eigenvalues EBANDS = -2578.66344429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36450962 eV energy without entropy = -416.36400485 energy(sigma->0) = -416.36434136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11598 total energy-change (2. order) :-0.8257398E-01 (-0.4196119E-03) number of electron 674.0000011 magnetization 0.1349995 augmentation part 200.2198273 magnetization 0.1270341 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.067937 electrons x Angstroem Tr[quadrupol] -14341.625009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 2.806542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14162E-01 rms(broyden)= 0.14161E-01 rms(prec ) = 0.15087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 23.0739 9.2227 2.4045 2.3231 2.3231 1.8200 1.8200 1.6384 1.4245 1.4245 1.3984 0.9392 0.9392 0.8608 0.8608 0.7782 0.7782 0.6083 0.6083 0.5932 0.5932 0.5668 0.4709 0.4114 0.1138 0.3684 0.2766 0.2766 0.3277 0.3068 0.2966 0.2694 0.2344 0.2520 0.2479 0.2433 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45873398 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403768.85505295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65431974 PAW double counting = 61444.61727434 -59822.87747271 entropy T*S EENTRO = -0.00041020 eigenvalues EBANDS = -2579.03007926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44708360 eV energy without entropy = -416.44667340 energy(sigma->0) = -416.44694686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10729 total energy-change (2. order) :-0.3831840E-01 (-0.8642102E-04) number of electron 674.0000011 magnetization -0.0600208 augmentation part 200.2179729 magnetization -0.0691978 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.060137 electrons x Angstroem Tr[quadrupol] -14341.601023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000106 eV added-field ion interaction 2.304888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11383E-01 rms(broyden)= 0.11383E-01 rms(prec ) = 0.13075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 23.2492 9.9925 2.5198 2.3990 2.3990 1.8227 1.8227 1.5393 1.5393 1.4286 1.4286 0.9127 0.9127 0.8816 0.8816 0.9036 0.9036 0.6085 0.6085 0.5996 0.5996 0.5793 0.5793 0.4484 0.1138 0.3740 0.3702 0.2766 0.2766 0.3230 0.3072 0.2949 0.2700 0.2344 0.2516 0.2479 0.2433 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.95710888 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403768.83144754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62221345 PAW double counting = 61446.31786257 -59824.59589871 entropy T*S EENTRO = -0.00039528 eigenvalues EBANDS = -2578.54044884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48540200 eV energy without entropy = -416.48500672 energy(sigma->0) = -416.48527024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10934 total energy-change (2. order) :-0.4469936E-01 (-0.7987744E-04) number of electron 674.0000011 magnetization -0.1574825 augmentation part 200.2189307 magnetization -0.1320833 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.052366 electrons x Angstroem Tr[quadrupol] -14341.616574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 2.007024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12193E-01 rms(broyden)= 0.12192E-01 rms(prec ) = 0.12743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 23.3770 10.5043 2.5327 2.4564 2.4564 1.8289 1.8289 1.6946 1.6946 1.4298 1.4298 0.9226 0.9226 0.8637 0.8637 0.9472 0.9472 0.6085 0.6085 0.7434 0.6026 0.6026 0.6164 0.4531 0.1138 0.3750 0.3750 0.2766 0.2766 0.3316 0.3177 0.3073 0.2913 0.2694 0.2344 0.2517 0.2477 0.2431 0.2093 0.1987 0.1875 0.1838 0.1701 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.65927103 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403769.25146811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57500958 PAW double counting = 61445.10706069 -59823.41322257 entropy T*S EENTRO = -0.00038107 eigenvalues EBANDS = -2577.79197437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53010136 eV energy without entropy = -416.52972029 energy(sigma->0) = -416.52997434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.4060272E-01 (-0.4609410E-04) number of electron 674.0000011 magnetization 0.0233744 augmentation part 200.2202517 magnetization 0.0666581 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.042633 electrons x Angstroem Tr[quadrupol] -14341.634943 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 1.633991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11784E-01 rms(broyden)= 0.11784E-01 rms(prec ) = 0.11998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 23.2037 10.9578 2.7515 1.8851 1.8851 1.9615 1.6493 1.6493 1.1437 1.1437 1.1033 0.9201 0.9201 0.7206 0.7206 0.6520 0.6520 0.5198 0.5198 0.4869 0.4869 0.4097 0.3659 0.3334 0.1688 0.1679 0.1924 0.1924 0.1849 0.1869 0.2085 0.3069 0.3069 0.2868 0.2712 0.2712 0.2431 0.2431 0.2523 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.28626456 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403769.99423383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53309839 PAW double counting = 61444.03217962 -59822.36590781 entropy T*S EENTRO = -0.00042519 eigenvalues EBANDS = -2576.64728329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57070409 eV energy without entropy = -416.57027890 energy(sigma->0) = -416.57056236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10962 total energy-change (2. order) :-0.1543122E-01 (-0.3195429E-04) number of electron 674.0000011 magnetization 0.0423239 augmentation part 200.2182392 magnetization 0.0484192 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.037734 electrons x Angstroem Tr[quadrupol] -14341.628303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.333633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67030E-02 rms(broyden)= 0.67027E-02 rms(prec ) = 0.85299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 23.1572 11.5417 2.6407 2.3409 1.8843 1.8843 1.5376 1.5376 1.3149 1.3149 1.1638 1.1638 0.8826 0.8826 0.6676 0.6676 0.6011 0.6011 0.5131 0.5131 0.4844 0.4159 0.3747 0.3561 0.3290 0.1689 0.1679 0.1932 0.1932 0.1846 0.1870 0.2085 0.3069 0.2935 0.2715 0.2715 0.2431 0.2431 0.2523 0.2676 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98591827 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403770.61590286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52817028 PAW double counting = 61445.08883611 -59823.42048526 entropy T*S EENTRO = -0.00049674 eigenvalues EBANDS = -2575.73777856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58613530 eV energy without entropy = -416.58563857 energy(sigma->0) = -416.58596972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9393 total energy-change (2. order) :-0.1451039E-01 (-0.1210421E-04) number of electron 674.0000011 magnetization 0.0374119 augmentation part 200.2171214 magnetization 0.0364976 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.031968 electrons x Angstroem Tr[quadrupol] -14341.644488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.034490 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54159E-02 rms(broyden)= 0.54157E-02 rms(prec ) = 0.71013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 23.1729 11.8121 2.6496 2.6496 1.8825 1.8825 1.7846 1.4676 1.3399 1.3399 1.1799 1.1799 0.8892 0.8892 0.6989 0.6989 0.5821 0.5821 0.5095 0.5095 0.5283 0.5283 0.4098 0.3685 0.3445 0.3229 0.1691 0.1679 0.1942 0.1942 0.1844 0.1872 0.3018 0.3018 0.2084 0.2686 0.2686 0.2439 0.2439 0.2542 0.2542 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68678709 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403771.61103775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51886656 PAW double counting = 61444.34782752 -59822.67859303 entropy T*S EENTRO = -0.00054904 eigenvalues EBANDS = -2574.44955049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60064569 eV energy without entropy = -416.60009665 energy(sigma->0) = -416.60046268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8380 total energy-change (2. order) :-0.4519733E-02 (-0.4821900E-05) number of electron 674.0000011 magnetization 0.0079717 augmentation part 200.2167481 magnetization 0.0062979 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.029789 electrons x Angstroem Tr[quadrupol] -14341.656411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.963956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34508E-02 rms(broyden)= 0.34506E-02 rms(prec ) = 0.40246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 23.2099 11.9620 2.8765 2.8765 1.8877 1.8877 1.9946 1.4083 1.4083 1.1778 1.1778 1.1487 0.9014 0.9014 0.7742 0.7742 0.6106 0.6106 0.5144 0.5144 0.5729 0.5686 0.4176 0.3795 0.3584 0.3287 0.1679 0.1692 0.1916 0.1916 0.1841 0.1873 0.2083 0.3072 0.3072 0.2893 0.2661 0.2661 0.2422 0.2422 0.2534 0.2534 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61625717 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403772.13939986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51688965 PAW double counting = 61443.70723401 -59822.03450013 entropy T*S EENTRO = -0.00055101 eigenvalues EBANDS = -2573.85669871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60516542 eV energy without entropy = -416.60461442 energy(sigma->0) = -416.60498176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7822 total energy-change (2. order) :-0.2713748E-02 (-0.3291900E-05) number of electron 674.0000011 magnetization -0.0088026 augmentation part 200.2169181 magnetization -0.0057756 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.026797 electrons x Angstroem Tr[quadrupol] -14341.666182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.787186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17834E-02 rms(broyden)= 0.17830E-02 rms(prec ) = 0.19511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 23.2235 12.0150 3.3601 2.7502 1.8912 1.8912 2.0239 1.4813 1.4813 1.1650 1.1650 1.1331 1.1331 0.8864 0.8864 0.6973 0.6973 0.5901 0.5901 0.5223 0.5223 0.5633 0.4911 0.4088 0.3736 0.3562 0.3284 0.1679 0.1691 0.1921 0.1921 0.1841 0.1873 0.2084 0.3024 0.3024 0.2833 0.2675 0.2675 0.2428 0.2428 0.2529 0.2529 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.43949223 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403772.71551382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51633573 PAW double counting = 61442.72837068 -59821.05160973 entropy T*S EENTRO = -0.00054428 eigenvalues EBANDS = -2573.11001345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60787917 eV energy without entropy = -416.60733489 energy(sigma->0) = -416.60769775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6696 total energy-change (2. order) :-0.8485425E-03 (-0.1114477E-05) number of electron 674.0000011 magnetization -0.0132729 augmentation part 200.2170996 magnetization -0.0075454 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.024998 electrons x Angstroem Tr[quadrupol] -14341.669021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.659749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17600E-02 rms(broyden)= 0.17597E-02 rms(prec ) = 0.19426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4381 18.7556 11.8495 2.8331 2.5017 2.0044 1.7359 1.7359 1.3893 1.3893 0.8391 0.8391 1.0574 0.9811 0.7856 0.5899 0.5899 0.6061 0.6061 0.5286 0.5286 0.5092 0.1103 0.4030 0.3703 0.1679 0.1703 0.1835 0.1873 0.2067 0.3469 0.3347 0.3115 0.2324 0.2957 0.2784 0.2717 0.2572 0.2421 0.2499 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31205773 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.04367899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51672004 PAW double counting = 61442.45195906 -59820.77398618 entropy T*S EENTRO = -0.00054330 eigenvalues EBANDS = -2572.65685953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60872771 eV energy without entropy = -416.60818441 energy(sigma->0) = -416.60854661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6701 total energy-change (2. order) :-0.6021195E-03 (-0.8518622E-06) number of electron 674.0000011 magnetization -0.0063098 augmentation part 200.2172131 magnetization -0.0007426 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.023538 electrons x Angstroem Tr[quadrupol] -14341.663236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.480780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16074E-02 rms(broyden)= 0.16070E-02 rms(prec ) = 0.18317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 18.7985 11.9924 3.2924 2.6127 1.9746 1.6158 1.6158 1.4817 1.3932 1.3932 0.8451 0.8451 0.8525 0.8525 0.7651 0.5962 0.5962 0.6116 0.6116 0.5275 0.5275 0.0974 0.4159 0.3774 0.3774 0.3428 0.1679 0.1702 0.1874 0.1835 0.2069 0.3173 0.3058 0.2954 0.2320 0.2735 0.2694 0.2574 0.2420 0.2499 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13309043 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.25828658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51776749 PAW double counting = 61442.41812403 -59820.73768714 entropy T*S EENTRO = -0.00051842 eigenvalues EBANDS = -2572.26742310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60932983 eV energy without entropy = -416.60881141 energy(sigma->0) = -416.60915703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6477 total energy-change (2. order) :-0.4945771E-03 (-0.6084454E-06) number of electron 674.0000011 magnetization -0.0018595 augmentation part 200.2170551 magnetization 0.0017195 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.022608 electrons x Angstroem Tr[quadrupol] -14341.659669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.326869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98857E-03 rms(broyden)= 0.98801E-03 rms(prec ) = 0.10508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 18.8514 12.0161 3.5831 2.6027 1.9243 1.9243 1.5414 1.5414 1.4158 1.4158 0.8463 0.8463 0.9366 0.9366 0.7686 0.6099 0.6099 0.6256 0.5966 0.5282 0.5282 0.1166 0.4333 0.3703 0.3703 0.3677 0.3410 0.1679 0.1702 0.1869 0.1836 0.2070 0.3167 0.3037 0.2960 0.2304 0.2738 0.2692 0.2562 0.2418 0.2516 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97918127 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.51987764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51871436 PAW double counting = 61442.66994905 -59820.99074875 entropy T*S EENTRO = -0.00051994 eigenvalues EBANDS = -2571.85212621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60982441 eV energy without entropy = -416.60930447 energy(sigma->0) = -416.60965110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5839 total energy-change (2. order) :-0.2601263E-03 (-0.4147863E-06) number of electron 674.0000011 magnetization 0.0016843 augmentation part 200.2169100 magnetization 0.0040494 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.020338 electrons x Angstroem Tr[quadrupol] -14341.699972 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.082884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18745E-02 rms(broyden)= 0.18742E-02 rms(prec ) = 0.26687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4318 18.9525 12.0385 3.8376 2.5881 1.9920 1.9920 1.5463 1.5463 1.4474 1.4474 1.0017 1.0017 0.8528 0.8528 0.8121 0.6847 0.6057 0.6057 0.6077 0.6077 0.0568 0.5204 0.5204 0.4121 0.3718 0.3718 0.3455 0.3455 0.1679 0.1701 0.1876 0.1835 0.2070 0.3168 0.3032 0.2959 0.2306 0.2746 0.2700 0.2583 0.2480 0.2471 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73519868 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.67718450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51938575 PAW double counting = 61442.86568348 -59821.18744803 entropy T*S EENTRO = -0.00053039 eigenvalues EBANDS = -2572.45079297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61008454 eV energy without entropy = -416.60955415 energy(sigma->0) = -416.60990774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4982 total energy-change (2. order) :-0.1856598E-03 (-0.2509286E-06) number of electron 674.0000011 magnetization 0.0002868 augmentation part 200.2167824 magnetization 0.0016314 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.019063 electrons x Angstroem Tr[quadrupol] -14341.718265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.356272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13813E-02 rms(broyden)= 0.13809E-02 rms(prec ) = 0.20195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 19.1145 12.0387 4.0111 2.5650 2.0954 2.0954 1.5925 1.5925 1.4360 1.4360 1.0514 0.8412 0.8412 0.9333 0.9333 0.6710 0.6710 0.6024 0.6024 0.6244 0.5516 0.0680 0.4987 0.4663 0.4071 0.3752 0.3752 0.3335 0.3335 0.1679 0.1701 0.1875 0.1835 0.2069 0.3170 0.3032 0.2959 0.2301 0.2739 0.2703 0.2585 0.2482 0.2473 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00858866 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.79213673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51978921 PAW double counting = 61442.92056043 -59821.24270510 entropy T*S EENTRO = -0.00053100 eigenvalues EBANDS = -2572.60943913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61027020 eV energy without entropy = -416.60973920 energy(sigma->0) = -416.61009320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4233 total energy-change (2. order) :-0.1984423E-03 (-0.1228921E-06) number of electron 674.0000011 magnetization -0.0055664 augmentation part 200.2167723 magnetization -0.0041561 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.018726 electrons x Angstroem Tr[quadrupol] -14341.727355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.499883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54256E-03 rms(broyden)= 0.54151E-03 rms(prec ) = 0.62743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 13.3097 11.8889 4.2133 2.5553 2.1833 2.1833 1.5154 1.5154 1.2556 0.8727 0.8727 0.9739 0.9739 0.6776 0.6776 0.6807 0.6147 0.6147 0.0387 0.5745 0.5188 0.4672 0.4072 0.4072 0.3704 0.1679 0.1700 0.1834 0.1872 0.3410 0.3144 0.3047 0.2966 0.2878 0.2724 0.2669 0.2350 0.2396 0.2487 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15219949 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.84092210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51981836 PAW double counting = 61442.91741615 -59821.23973230 entropy T*S EENTRO = -0.00052842 eigenvalues EBANDS = -2572.70432328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61046864 eV energy without entropy = -416.60994022 energy(sigma->0) = -416.61029250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5463 total energy-change (2. order) :-0.2208664E-03 (-0.1850810E-06) number of electron 674.0000011 magnetization -0.0068398 augmentation part 200.2168850 magnetization -0.0040320 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.018862 electrons x Angstroem Tr[quadrupol] -14341.729839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.567107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98482E-03 rms(broyden)= 0.98422E-03 rms(prec ) = 0.13290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3440 13.3783 11.9436 4.3398 2.5047 2.2474 2.2474 1.5431 1.5431 1.2719 1.0053 1.0053 0.8662 0.8662 0.7017 0.7017 0.6570 0.6570 0.6147 0.6147 0.5989 0.0248 0.4517 0.4517 0.4024 0.3706 0.3626 0.1678 0.1700 0.1833 0.1872 0.3427 0.3144 0.3045 0.2958 0.2735 0.2675 0.2348 0.2395 0.2567 0.2486 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.21942412 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.87896545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51964119 PAW double counting = 61442.87477636 -59821.19766024 entropy T*S EENTRO = -0.00051928 eigenvalues EBANDS = -2572.73298967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61068951 eV energy without entropy = -416.61017023 energy(sigma->0) = -416.61051641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3076 total energy-change (2. order) :-0.1388575E-03 (-0.3350696E-07) number of electron 674.0000011 magnetization -0.0065922 augmentation part 200.2168284 magnetization -0.0038035 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.018845 electrons x Angstroem Tr[quadrupol] -14341.725434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.509461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91919E-03 rms(broyden)= 0.91861E-03 rms(prec ) = 0.12268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 13.3316 11.9489 4.3978 2.5317 2.4686 2.1988 1.6217 1.6217 1.3017 1.0751 0.7752 0.7752 0.7317 0.7317 0.9169 0.8434 0.8434 0.6157 0.6157 0.0231 0.5648 0.4553 0.4553 0.4073 0.1678 0.1701 0.1834 0.1871 0.3830 0.3680 0.3565 0.3426 0.3127 0.3043 0.2958 0.2734 0.2670 0.2346 0.2392 0.2550 0.2462 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.16177746 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.91279003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51970039 PAW double counting = 61442.90881162 -59821.23192606 entropy T*S EENTRO = -0.00052489 eigenvalues EBANDS = -2572.64148032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61082836 eV energy without entropy = -416.61030347 energy(sigma->0) = -416.61065340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2878 total energy-change (2. order) :-0.1192572E-03 (-0.2837206E-07) number of electron 674.0000011 magnetization -0.0040361 augmentation part 200.2168245 magnetization -0.0014192 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.018954 electrons x Angstroem Tr[quadrupol] -14341.719740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.461656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75021E-03 rms(broyden)= 0.74951E-03 rms(prec ) = 0.97712E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 13.1607 12.1735 4.3970 2.7840 2.5781 2.1895 1.6028 1.6028 1.3724 1.1364 0.8439 0.8439 1.0127 0.9408 0.6862 0.6862 0.7446 0.0243 0.6118 0.6118 0.6117 0.5749 0.4588 0.4588 0.4052 0.1678 0.1700 0.1830 0.1872 0.3700 0.3657 0.3433 0.3116 0.3061 0.2957 0.2957 0.2735 0.2665 0.2345 0.2379 0.2458 0.2528 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.11397272 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.89703294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51954106 PAW double counting = 61442.91629469 -59821.23937729 entropy T*S EENTRO = -0.00052459 eigenvalues EBANDS = -2572.60942474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61094762 eV energy without entropy = -416.61042303 energy(sigma->0) = -416.61077276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3063 total energy-change (2. order) :-0.1262472E-03 (-0.3583596E-07) number of electron 674.0000011 magnetization -0.0002153 augmentation part 200.2168105 magnetization 0.0016310 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.019047 electrons x Angstroem Tr[quadrupol] -14341.713075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.411946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42494E-03 rms(broyden)= 0.42369E-03 rms(prec ) = 0.48785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 13.2464 12.1418 4.6351 2.9934 2.6378 2.1834 1.6751 1.6751 1.4934 1.1453 1.0384 0.8535 0.8535 0.9433 0.6593 0.6593 0.7694 0.7694 0.6256 0.6256 0.0239 0.5648 0.4755 0.4755 0.4106 0.3795 0.3655 0.3655 0.1679 0.1700 0.1827 0.1865 0.3286 0.3199 0.3041 0.2967 0.2263 0.2327 0.2734 0.2683 0.2556 0.2458 0.2483 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.06426286 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.86689535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51937325 PAW double counting = 61442.91188823 -59821.23474209 entropy T*S EENTRO = -0.00052450 eigenvalues EBANDS = -2572.59003973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61107387 eV energy without entropy = -416.61054937 energy(sigma->0) = -416.61089904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4047 total energy-change (2. order) :-0.1633056E-03 (-0.8337968E-07) number of electron 674.0000011 magnetization -0.0025191 augmentation part 200.2167390 magnetization -0.0017792 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.019122 electrons x Angstroem Tr[quadrupol] -14341.703922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.303396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32701E-03 rms(broyden)= 0.32539E-03 rms(prec ) = 0.40832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 11.6880 4.3430 4.3430 2.7555 2.2660 2.2660 2.0772 1.4012 1.3078 1.1389 0.8906 0.8906 0.9134 0.9134 0.7692 0.0186 0.6484 0.4967 0.4967 0.5636 0.4589 0.4589 0.4376 0.3767 0.3767 0.3422 0.1679 0.1700 0.1894 0.1868 0.3053 0.2968 0.2879 0.2792 0.2697 0.2574 0.2436 0.2514 0.2455 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95571208 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.88528896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51941322 PAW double counting = 61442.89270822 -59821.21539921 entropy T*S EENTRO = -0.00052557 eigenvalues EBANDS = -2572.46346042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61123717 eV energy without entropy = -416.61071161 energy(sigma->0) = -416.61106198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3179 total energy-change (2. order) :-0.1258088E-03 (-0.4509210E-07) number of electron 674.0000011 magnetization -0.0032831 augmentation part 200.2167542 magnetization -0.0021764 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.019218 electrons x Angstroem Tr[quadrupol] -14341.695544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.195265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29278E-03 rms(broyden)= 0.29097E-03 rms(prec ) = 0.35140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 11.7811 4.7384 4.7384 3.0094 2.2476 2.2476 2.0973 1.6213 1.2745 1.1888 0.9151 0.9151 0.9317 0.9317 0.8176 0.0199 0.6382 0.4875 0.4875 0.6117 0.4818 0.4818 0.3815 0.3815 0.3953 0.3737 0.3428 0.1679 0.1699 0.1802 0.1868 0.3048 0.2985 0.2848 0.2781 0.2698 0.2375 0.2560 0.2481 0.2481 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84758158 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.88044349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51920824 PAW double counting = 61442.81036744 -59821.13293504 entropy T*S EENTRO = -0.00052612 eigenvalues EBANDS = -2572.36021905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61136298 eV energy without entropy = -416.61083686 energy(sigma->0) = -416.61118761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3811 total energy-change (2. order) :-0.1144611E-03 (-0.8803501E-07) number of electron 674.0000011 magnetization -0.0016044 augmentation part 200.2167661 magnetization -0.0005303 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.019350 electrons x Angstroem Tr[quadrupol] -14341.686691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.088054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25960E-03 rms(broyden)= 0.25756E-03 rms(prec ) = 0.28458E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 11.7857 4.6776 4.6776 3.0592 2.3357 2.3357 2.0804 1.6249 1.2434 1.2023 0.9157 0.9157 0.9367 0.9367 0.8398 0.0204 0.6364 0.6364 0.5308 0.5308 0.5093 0.4153 0.4153 0.4658 0.4211 0.3742 0.1679 0.1697 0.1741 0.1871 0.2054 0.3427 0.3039 0.2909 0.2909 0.2982 0.2751 0.2663 0.2502 0.2502 0.2452 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74037045 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.85548521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51899184 PAW double counting = 61442.77539992 -59821.09780985 entropy T*S EENTRO = -0.00052573 eigenvalues EBANDS = -2572.27802233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61147744 eV energy without entropy = -416.61095172 energy(sigma->0) = -416.61130220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) :-0.5549905E-04 (-0.2372117E-07) number of electron 674.0000011 magnetization -0.0008476 augmentation part 200.2167582 magnetization -0.0002611 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.019401 electrons x Angstroem Tr[quadrupol] -14341.682159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.033013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17680E-03 rms(broyden)= 0.17380E-03 rms(prec ) = 0.21024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1639 11.8320 5.5440 4.3199 3.1068 2.3040 2.3040 2.0819 1.6473 1.2549 1.2549 1.2087 0.9079 0.9079 0.9327 0.9327 0.7108 0.0212 0.6385 0.6100 0.4689 0.4689 0.5211 0.5211 0.4248 0.4248 0.3778 0.3778 0.1693 0.1679 0.1741 0.1861 0.1861 0.3396 0.3042 0.2985 0.2928 0.2928 0.2715 0.2664 0.2452 0.2518 0.2488 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68532877 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.84978051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51896536 PAW double counting = 61442.77947819 -59821.10185072 entropy T*S EENTRO = -0.00052596 eigenvalues EBANDS = -2572.22875154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61153294 eV energy without entropy = -416.61100698 energy(sigma->0) = -416.61135762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3422 total energy-change (2. order) :-0.5487204E-04 (-0.5881294E-07) number of electron 674.0000011 magnetization -0.0004903 augmentation part 200.2167606 magnetization -0.0001775 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.019467 electrons x Angstroem Tr[quadrupol] -14341.674413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.920382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13279E-03 rms(broyden)= 0.12877E-03 rms(prec ) = 0.15315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 11.9832 6.2984 3.9265 3.5981 2.5084 2.5084 2.1003 1.5910 1.5910 1.3152 1.1832 0.9032 0.9032 0.9218 0.9218 0.7736 0.0215 0.6564 0.6204 0.5169 0.5169 0.5035 0.5035 0.4238 0.4238 0.4161 0.3755 0.1682 0.1688 0.1738 0.1738 0.1864 0.3397 0.2213 0.3154 0.2937 0.2937 0.3015 0.2743 0.2679 0.2541 0.2454 0.2481 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57269814 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.83731254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51889206 PAW double counting = 61442.79251176 -59821.11489297 entropy T*S EENTRO = -0.00052603 eigenvalues EBANDS = -2572.12856169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61158781 eV energy without entropy = -416.61106179 energy(sigma->0) = -416.61141247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3451 total energy-change (2. order) :-0.4409685E-04 (-0.6034316E-07) number of electron 674.0000011 magnetization 0.0000726 augmentation part 200.2167579 magnetization 0.0002294 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.019614 electrons x Angstroem Tr[quadrupol] -14341.648825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.459149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70577E-04 rms(broyden)= 0.62684E-04 rms(prec ) = 0.69056E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2452 11.8792 6.1594 5.7435 3.6858 2.1558 2.1558 2.1180 1.6065 1.0847 1.0847 1.0044 0.8581 0.8283 0.8283 0.6701 0.6314 0.6196 0.0228 0.5346 0.4415 0.4415 0.4287 0.3704 0.3704 0.3724 0.3477 0.1696 0.1678 0.1772 0.1772 0.2031 0.3197 0.3023 0.3023 0.2760 0.2452 0.2487 0.2496 0.2643 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11146481 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.81374653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51877322 PAW double counting = 61442.80247699 -59821.12481702 entropy T*S EENTRO = -0.00052574 eigenvalues EBANDS = -2571.69086111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61163191 eV energy without entropy = -416.61110617 energy(sigma->0) = -416.61145667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2433 total energy-change (2. order) :-0.1283346E-04 (-0.1071196E-07) number of electron 674.0000011 magnetization 0.0004390 augmentation part 200.2167454 magnetization 0.0004798 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.019593 electrons x Angstroem Tr[quadrupol] -14341.636728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.224819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53874E-04 rms(broyden)= 0.43023E-04 rms(prec ) = 0.48024E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 11.8796 7.0993 5.7346 3.7766 2.3355 2.1375 2.1375 1.6125 1.1001 1.1001 0.9966 0.8678 0.8678 0.8692 0.6921 0.6921 0.6284 0.6170 0.0238 0.5237 0.4445 0.4445 0.3699 0.3699 0.3787 0.1696 0.1679 0.1764 0.1771 0.1956 0.3610 0.3410 0.3228 0.3015 0.3015 0.2755 0.2642 0.2598 0.2450 0.2488 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87713508 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.81399005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51877831 PAW double counting = 61442.81722390 -59821.13964498 entropy T*S EENTRO = -0.00052648 eigenvalues EBANDS = -2571.45622399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61164474 eV energy without entropy = -416.61111827 energy(sigma->0) = -416.61146925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2551 total energy-change (2. order) :-0.1089340E-04 (-0.1525652E-07) number of electron 674.0000011 magnetization -0.0002151 augmentation part 200.2167388 magnetization -0.0002736 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.019515 electrons x Angstroem Tr[quadrupol] -14341.633396 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.165699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10073E-03 rms(broyden)= 0.95365E-04 rms(prec ) = 0.13599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2665 11.8890 7.3716 5.9067 3.7845 2.4275 2.0990 2.0990 1.7257 1.0800 1.0800 1.1723 1.0980 0.8795 0.8795 0.7767 0.6775 0.6193 0.6193 0.0269 0.5222 0.4449 0.4449 0.3933 0.3933 0.3880 0.3783 0.1679 0.1697 0.1785 0.1785 0.1980 0.3408 0.3240 0.3240 0.3037 0.3037 0.2734 0.2610 0.2577 0.2413 0.2483 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81801506 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.81068611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51877356 PAW double counting = 61442.82012143 -59821.14249399 entropy T*S EENTRO = -0.00052665 eigenvalues EBANDS = -2571.40046241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61165564 eV energy without entropy = -416.61112899 energy(sigma->0) = -416.61148009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.6890499E-05 (-0.1540108E-07) number of electron 674.0000011 magnetization -0.0002151 augmentation part 200.2167388 magnetization -0.0002736 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.019517 electrons x Angstroem Tr[quadrupol] -14341.633209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.165715 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.81803112 Ewald energy TEWEN = 353896.63497015 -Hartree energ DENC = -403773.80504780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51873889 PAW double counting = 61442.81656952 -59821.13893551 entropy T*S EENTRO = -0.00052612 eigenvalues EBANDS = -2571.40609608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61166253 eV energy without entropy = -416.61113640 energy(sigma->0) = -416.61148715 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9304 2 -73.9202 3 -73.9258 4 -73.9370 5 -73.9285 6 -73.9325 7 -73.9288 8 -73.9297 9 -73.9423 10 -73.9202 11 -73.9309 12 -73.9187 13 -73.9373 14 -73.9320 15 -73.9351 16 -73.9239 17 -74.4446 18 -74.4570 19 -74.4371 20 -74.4437 21 -74.4431 22 -74.4514 23 -74.4361 24 -74.4586 25 -74.4442 26 -74.4429 27 -74.4499 28 -74.4436 29 -74.4563 30 -74.4525 31 -74.4531 32 -74.4510 33 -74.4585 34 -74.4416 35 -74.4694 36 -74.4481 37 -74.4438 38 -74.4343 39 -74.4468 40 -74.4488 41 -74.4414 42 -74.4402 43 -74.4487 44 -74.4405 45 -74.4292 46 -74.4463 47 -74.4758 48 -74.4373 49 -73.9296 50 -73.9237 51 -73.9663 52 -73.9365 53 -74.0201 54 -73.8978 55 -73.9444 56 -73.9349 57 -73.9360 58 -73.9289 59 -73.9287 60 -73.9339 61 -73.9383 62 -73.9791 63 -73.9073 64 -73.9337 65 -40.0246 66 -39.1808 67 -39.3974 68 -40.0779 69 -75.8952 70 -76.3941 71 -76.5687 72 -76.0657 73 -94.9484 E-fermi : -0.2804 XC(G=0): -5.1318 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EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | 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) -37.71654 E6 (eV) : -19.9437 E8 (eV) : -17.7728 % 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 389386.41548388826.71264************ -352.17973 -203.56693 -18.70899 Hartree399628.05920399207.36825************ -239.98323 -172.10107 15.52009 E(xc) -2990.84267 -2991.18320 -3008.97873 -0.44149 -0.17825 -0.17591 Local ************************807228.48891 571.70622 376.53813 -1.19339 n-local 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-.182E+02 -.667E-04 -.561E-04 -.773E-04 ----------------------------------------------------------------------------------------------- -.555E+02 -.144E+02 0.128E+02 -.853E-13 0.213E-12 0.568E-11 0.555E+02 0.144E+02 -.128E+02 0.102E-03 -.281E-03 0.866E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00024 6.36602 0.02114 0.002578 -0.003344 -0.002875 9.61722 8.76687 0.01675 0.004497 -0.001354 0.008058 8.23136 6.36699 0.02394 -0.000615 -0.002844 -0.013831 6.84346 8.76682 0.03081 -0.000224 -0.000943 -0.005521 12.38462 3.96453 0.02174 0.004982 -0.001793 -0.003879 11.00215 1.56213 0.03171 0.001439 0.000043 0.000727 9.61671 3.96477 0.02582 -0.000093 -0.002115 -0.010364 2.68690 1.56415 0.01927 -0.001851 0.005112 -0.005019 15.15888 8.76652 0.03515 0.003445 -0.001591 0.001392 13.77056 6.36790 0.01838 0.003954 -0.002156 -0.001787 12.38555 8.76629 0.02383 0.002790 0.000058 0.007897 5.45798 6.36691 0.02032 0.002187 -0.004872 -0.009228 8.22975 1.56262 0.02807 0.000786 0.002220 -0.001660 6.84612 3.96371 0.02333 -0.001724 0.001746 -0.004344 5.45876 1.56294 0.02518 0.002118 0.000483 -0.003962 4.07181 3.96403 0.01635 0.002724 0.000872 -0.011307 12.38576 7.16075 2.31835 0.002233 -0.004362 -0.003792 11.00117 4.75660 2.32078 -0.001868 -0.002721 -0.013045 9.61674 7.16363 2.31660 -0.005633 -0.000385 -0.003329 13.77078 4.75919 2.30592 0.008429 0.000672 0.003345 11.00171 9.56011 2.32405 -0.002411 -0.000638 0.002986 4.07358 2.35915 2.31585 -0.008095 -0.004232 -0.019868 8.23306 9.56373 2.31663 -0.004932 0.003832 -0.008734 12.38892 2.35439 2.32107 0.002901 0.001578 0.001418 8.23049 4.75950 2.31675 -0.005578 0.003268 -0.003517 6.84139 7.15982 2.31963 0.001621 0.001406 0.001356 5.45689 4.75734 2.30841 -0.002441 0.007264 0.002671 15.15901 7.15815 2.32104 0.005146 -0.004825 0.001881 9.61784 2.35360 2.32412 0.000862 0.001305 -0.005233 13.77139 9.55942 2.32853 0.005070 -0.001216 -0.003589 6.84445 2.35759 2.32266 -0.003294 -0.001357 -0.007977 16.54529 9.55166 2.33935 0.001885 -0.005881 0.001894 5.45930 3.14833 4.57101 -0.009506 -0.000200 -0.026518 4.06606 5.54919 4.55456 0.009663 0.003861 0.007915 2.67668 3.14850 4.56698 0.009796 0.003922 -0.001581 12.38095 5.54854 4.56894 0.000999 -0.000864 -0.012436 6.84513 0.75408 4.58762 0.001887 0.003000 -0.013241 10.99978 7.95438 4.58249 -0.000089 -0.002093 -0.014829 4.07019 0.75623 4.58163 -0.002526 -0.006443 -0.014370 13.77174 7.96007 4.57906 -0.002988 -0.009480 -0.001910 9.61876 5.55048 4.57090 -0.014465 0.001222 -0.001319 8.24016 3.14840 4.57421 -0.012338 0.008126 0.002763 6.84151 5.55234 4.56247 -0.002381 -0.003720 0.028813 11.00099 3.14324 4.58359 -0.019993 0.019086 0.000850 8.22851 7.96741 4.56793 0.002213 -0.031411 0.013208 1.29617 0.75053 4.58856 -0.000772 -0.006553 -0.016190 5.45722 7.94320 4.60264 -0.000178 -0.022440 0.010073 9.61725 0.74838 4.59389 -0.006007 0.001590 -0.009955 6.84822 3.92983 6.84729 0.021824 0.009061 0.036723 5.45259 1.53869 6.88407 0.017337 0.022017 -0.019416 4.04569 3.92732 6.83016 0.027313 -0.028263 -0.023206 8.22867 1.54238 6.89198 -0.005722 0.013801 -0.009984 5.45080 6.33629 6.86793 -0.014968 -0.038303 0.058122 15.15027 8.74958 6.89579 -0.001801 0.000250 -0.009910 13.74987 6.35314 6.84022 -0.009770 -0.001566 -0.000423 12.38153 8.75098 6.88740 -0.004639 0.004209 -0.014918 2.67551 1.54026 6.88352 0.003004 -0.005854 -0.017120 12.37447 3.94528 6.87765 -0.009815 -0.002177 -0.018128 10.99573 1.54451 6.89603 -0.011873 0.007518 -0.025550 9.61911 3.94482 6.88612 -0.050657 0.009726 0.034373 9.61330 8.75242 6.88240 -0.012773 -0.021098 -0.028532 8.24088 6.36181 6.83529 -0.035671 -0.114357 0.182262 6.84409 8.75254 6.89069 0.005765 -0.018228 -0.029927 10.99797 6.35090 6.88103 -0.007305 -0.009681 -0.033987 8.39898 3.47403 9.57858 0.381581 -0.751942 0.725531 8.13884 5.29098 8.79928 0.198934 -0.403905 1.345931 5.52085 4.86476 9.62073 -0.385125 0.431460 0.013125 4.73792 6.22748 9.60781 -0.013903 -0.163239 0.090142 7.83083 5.40030 9.80299 -0.391693 1.616013 -0.075050 4.76910 5.35006 9.17548 0.360193 0.077570 0.107279 8.60406 3.32175 10.55548 -0.785820 -0.454116 -0.186766 6.30609 4.47813 11.33299 -0.411167 -0.976704 0.545239 7.75264 4.55894 11.25878 1.162551 0.856977 -2.487848 ----------------------------------------------------------------------------------- total drift: -0.000385 -0.000069 -0.000867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.3281985577 eV energy without entropy= -454.3276724329 energy(sigma->0) = -454.32802318 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 4 0.375 0.214 7.201 7.791 5 0.375 0.214 7.203 7.792 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 0.272 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 0.364 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 0.369 0.213 7.211 7.793 52 0.375 0.215 7.202 7.793 53 0.359 0.216 7.200 7.776 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 0.215 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 0.217 7.206 7.799 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 1.126 0.607 0.338 2.071 66 1.048 0.602 0.285 1.934 67 1.130 0.631 0.335 2.096 68 1.170 0.619 0.348 2.137 69 0.148 0.637 0.000 0.785 70 0.148 0.638 0.000 0.786 71 0.151 0.629 0.000 0.781 72 0.154 0.628 0.000 0.782 73 0.525 0.662 0.098 1.285 -------------------------------------------------- tot 29.28 21.26 462.24 512.78 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): 5516.417 User time (sec): 4735.535 System time (sec): 780.882 Elapsed time (sec): 5522.784 Maximum memory used (kb): 217852. Average memory used (kb): N/A Minor page faults: 303743 Major page faults: 8 Voluntary context switches: 3620