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 2024.09.19 21:22:36 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 0.662 0.664 0.001- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.412 0.913 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80 26 2.80 5 0.912 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.80 20 2.80 24 2.80 6 0.912 0.164 0.001- 5 2.77 4 2.77 8 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80 24 2.81 7 0.662 0.414 0.001- 14 2.77 1 2.77 5 2.77 6 2.77 3 2.77 13 2.77 18 2.80 25 2.80 29 2.80 8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.912 0.664 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.80 17 2.80 20 2.80 11 0.662 0.914 0.001- 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.414 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.80 27 2.80 31 2.80 15 0.412 0.164 0.001- 8 2.77 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 21 2.80 31 2.80 22 2.80 16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 20 2.80 27 2.80 22 2.80 17 0.745 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77 20 2.77 10 2.80 1 2.80 11 2.80 18 0.746 0.497 0.080- 36 2.76 17 2.77 29 2.77 44 2.77 41 2.77 24 2.77 19 2.77 25 2.77 20 2.77 5 2.80 7 2.80 1 2.80 19 0.495 0.747 0.080- 38 2.76 45 2.76 17 2.77 21 2.77 26 2.77 25 2.77 23 2.77 18 2.77 41 2.77 3 2.80 1 2.80 2 2.81 20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.495 0.997 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 37 2.77 31 2.77 17 2.77 22 2.77 15 2.80 11 2.80 2 2.80 22 0.246 0.247 0.080- 31 2.76 27 2.77 33 2.77 39 2.77 24 2.77 20 2.77 35 2.77 21 2.77 23 2.77 15 2.80 16 2.80 8 2.81 23 0.245 0.997 0.080- 39 2.77 21 2.77 46 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77 26 2.78 8 2.79 4 2.80 2 2.80 24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78 32 2.78 8 2.80 5 2.80 6 2.81 25 0.495 0.497 0.080- 43 2.76 41 2.77 42 2.77 26 2.77 27 2.77 31 2.77 29 2.77 19 2.77 18 2.77 14 2.80 3 2.80 7 2.80 26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 32 2.77 27 2.77 28 2.77 23 2.78 3 2.80 12 2.80 4 2.80 27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 33 2.77 14 2.80 16 2.80 12 2.80 28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 17 2.77 26 2.77 32 2.77 30 2.78 12 2.79 10 2.80 9 2.80 29 0.745 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 25 2.77 30 2.77 32 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.745 0.997 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77 28 2.78 9 2.80 13 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78 15 2.80 14 2.80 13 2.80 32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 29 2.77 30 2.77 28 2.77 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.330 0.158- 49 2.75 35 2.76 22 2.77 31 2.77 34 2.77 37 2.77 43 2.77 42 2.77 27 2.77 39 2.78 50 2.80 51 2.81 34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.77 33 2.77 40 2.77 47 2.78 53 2.78 36 2.78 43 2.78 55 2.79 51 2.81 35 0.080 0.330 0.158- 33 2.76 34 2.77 39 2.77 22 2.77 36 2.77 51 2.78 24 2.78 46 2.78 44 2.78 20 2.78 58 2.79 57 2.79 36 0.829 0.579 0.157- 18 2.76 20 2.76 44 2.77 17 2.77 41 2.77 38 2.77 35 2.77 55 2.78 34 2.78 40 2.78 64 2.80 58 2.81 37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 48 2.77 31 2.77 21 2.77 33 2.77 39 2.77 38 2.78 50 2.79 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.77 33 2.78 50 2.79 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77 55 2.78 36 2.78 56 2.80 54 2.80 41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 18 2.77 44 2.77 19 2.77 45 2.78 38 2.78 64 2.79 62 2.80 60 2.80 42 0.580 0.329 0.157- 29 2.76 48 2.76 31 2.76 49 2.76 37 2.77 25 2.77 44 2.77 41 2.77 33 2.77 43 2.78 60 2.81 52 2.82 43 0.330 0.580 0.157- 25 2.76 41 2.76 26 2.76 27 2.76 53 2.77 45 2.77 33 2.77 42 2.78 49 2.78 34 2.78 47 2.78 62 2.82 44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77 35 2.78 58 2.79 60 2.79 59 2.80 45 0.329 0.830 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 46 2.77 23 2.77 38 2.77 41 2.78 63 2.79 61 2.80 62 2.81 46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 47 2.77 23 2.77 39 2.77 48 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.80 47 0.079 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.76 46 2.77 48 2.77 45 2.77 40 2.77 34 2.78 43 2.78 63 2.80 54 2.81 48 0.829 0.080 0.158- 42 2.76 44 2.77 30 2.77 37 2.77 32 2.77 47 2.77 40 2.77 29 2.77 46 2.77 59 2.79 54 2.80 52 2.80 49 0.414 0.411 0.235- 65 2.70 33 2.75 42 2.76 52 2.77 43 2.78 50 2.78 60 2.78 51 2.79 62 2.80 53 2.80 50 0.413 0.161 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.78 37 2.79 39 2.79 51 2.80 33 2.80 51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 34 2.81 33 2.81 52 0.663 0.162 0.237- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.665 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 62 2.78 34 2.78 51 2.80 49 2.80 55 2.80 54 0.912 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80 47 2.81 55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.78 51 2.78 40 2.78 58 2.78 34 2.79 53 2.80 56 0.662 0.912 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.78 38 2.80 37 2.80 40 2.80 57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 51 2.79 35 2.79 46 2.79 39 2.80 58 0.912 0.412 0.236- 60 2.75 64 2.77 59 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79 36 2.81 59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.664 0.412 0.237- 58 2.75 59 2.76 64 2.76 52 2.78 49 2.78 62 2.78 44 2.79 41 2.80 42 2.81 61 0.413 0.912 0.236- 62 2.75 50 2.76 63 2.76 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80 39 2.80 62 0.414 0.664 0.237- 66 2.46 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 41 2.80 49 2.80 45 2.81 43 2.82 63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.76 62 2.77 59 2.77 54 2.78 45 2.79 46 2.80 47 2.80 64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80 38 2.81 65 0.531 0.385 0.319- 69 1.01 66 1.60 49 2.70 66 0.444 0.550 0.312- 69 1.04 65 1.60 62 2.46 67 0.256 0.484 0.324- 70 0.98 68 1.56 68 0.108 0.614 0.322- 70 0.98 67 1.56 53 2.74 69 0.431 0.464 0.316- 65 1.01 66 1.04 70 0.159 0.512 0.318- 67 0.98 68 0.98 71 0.583 0.421 0.388- 72 0.320 0.547 0.399- 73 0.458 0.421 0.401- 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 : 3092.6661 direct lattice vectors reciprocal lattice vectors 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 position of ions in fractional coordinates (direct lattice) 0.661818470 0.663691060 0.000662910 0.411983580 0.913498830 0.000508180 0.412002260 0.663680990 0.000746180 0.161952430 0.913636840 0.000588940 0.912100120 0.413431490 0.000737370 0.912048610 0.163551720 0.000724640 0.662006580 0.413591910 0.000625420 0.161871330 0.163772990 0.000683140 0.911942940 0.913655830 0.000739070 0.911817880 0.663635500 0.000690710 0.661931740 0.913535740 0.000635000 0.161982500 0.663645660 0.000749880 0.662085210 0.163451110 0.000693710 0.412042750 0.413542770 0.000730620 0.411956950 0.163504990 0.000750260 0.161950010 0.413510490 0.000704400 0.745415860 0.746566800 0.079688450 0.745531320 0.496645840 0.079655150 0.495424730 0.746739190 0.079832560 0.995798420 0.496542000 0.079862020 0.495351930 0.996683880 0.079685700 0.245507950 0.247167220 0.080037440 0.245471470 0.996951780 0.079511060 0.996022830 0.247151430 0.080023390 0.495295730 0.496732580 0.079753380 0.245571970 0.746579770 0.079763150 0.245415630 0.496616590 0.079768590 0.995590410 0.746299330 0.079674460 0.745467070 0.246779100 0.079751070 0.745306420 0.996790850 0.079774200 0.494968790 0.246941240 0.079789560 0.995629110 0.996544690 0.079782760 0.329089040 0.329839050 0.157770370 0.078918720 0.579727810 0.157232160 0.079878460 0.329860370 0.158189810 0.828725380 0.579206810 0.157262430 0.579139360 0.079821010 0.157528300 0.579043840 0.829567430 0.157363650 0.329133730 0.079268910 0.157384180 0.828816240 0.830121140 0.157170270 0.579093820 0.579104160 0.157593870 0.579696810 0.328958910 0.157284960 0.329694380 0.579598340 0.157218570 0.829341000 0.329274480 0.157365040 0.328823920 0.829701410 0.157334090 0.078890440 0.079769690 0.157340350 0.078679280 0.830197760 0.157196010 0.828838600 0.079878780 0.157537490 0.413748960 0.411152810 0.234971600 0.413215800 0.160782680 0.236430780 0.160716960 0.413718100 0.236783430 0.663428770 0.161648230 0.237112060 0.162356490 0.665348960 0.234772080 0.912041110 0.912905900 0.236520880 0.910197860 0.663807970 0.235439870 0.662367010 0.912473930 0.236385350 0.162935030 0.161212990 0.236467960 0.911706300 0.412217770 0.236487770 0.912708540 0.162080270 0.236451360 0.664223250 0.411915540 0.236571930 0.412859360 0.911725000 0.236406100 0.413638610 0.663537680 0.236820840 0.163061450 0.912594470 0.236415710 0.662266780 0.662053040 0.236494520 0.530804320 0.385119270 0.318642090 0.443592590 0.550110970 0.312080840 0.256498590 0.483879650 0.323931040 0.107620090 0.613801870 0.322357960 0.431162420 0.463804300 0.316421150 0.158895650 0.512496550 0.317793050 0.583495650 0.421244680 0.388397120 0.319945660 0.546908510 0.399011740 0.457610910 0.420812030 0.400519220 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420551 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 0.970586 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 11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000 5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551 length of vectors 11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 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) 0.66181847 0.66369106 0.00066291 0.41198358 0.91349883 0.00050818 0.41200226 0.66368099 0.00074618 0.16195243 0.91363684 0.00058894 0.91210012 0.41343149 0.00073737 0.91204861 0.16355172 0.00072464 0.66200658 0.41359191 0.00062542 0.16187133 0.16377299 0.00068314 0.91194294 0.91365583 0.00073907 0.91181788 0.66363550 0.00069071 0.66193174 0.91353574 0.00063500 0.16198250 0.66364566 0.00074988 0.66208521 0.16345111 0.00069371 0.41204275 0.41354277 0.00073062 0.41195695 0.16350499 0.00075026 0.16195001 0.41351049 0.00070440 0.74541586 0.74656680 0.07968845 0.74553132 0.49664584 0.07965515 0.49542473 0.74673919 0.07983256 0.99579842 0.49654200 0.07986202 0.49535193 0.99668388 0.07968570 0.24550795 0.24716722 0.08003744 0.24547147 0.99695178 0.07951106 0.99602283 0.24715143 0.08002339 0.49529573 0.49673258 0.07975338 0.24557197 0.74657977 0.07976315 0.24541563 0.49661659 0.07976859 0.99559041 0.74629933 0.07967446 0.74546707 0.24677910 0.07975107 0.74530642 0.99679085 0.07977420 0.49496879 0.24694124 0.07978956 0.99562911 0.99654469 0.07978276 0.32908904 0.32983905 0.15777037 0.07891872 0.57972781 0.15723216 0.07987846 0.32986037 0.15818981 0.82872538 0.57920681 0.15726243 0.57913936 0.07982101 0.15752830 0.57904384 0.82956743 0.15736365 0.32913373 0.07926891 0.15738418 0.82881624 0.83012114 0.15717027 0.57909382 0.57910416 0.15759387 0.57969681 0.32895891 0.15728496 0.32969438 0.57959834 0.15721857 0.82934100 0.32927448 0.15736504 0.32882392 0.82970141 0.15733409 0.07889044 0.07976969 0.15734035 0.07867928 0.83019776 0.15719601 0.82883860 0.07987878 0.15753749 0.41374896 0.41115281 0.23497160 0.41321580 0.16078268 0.23643078 0.16071696 0.41371810 0.23678343 0.66342877 0.16164823 0.23711206 0.16235649 0.66534896 0.23477208 0.91204111 0.91290590 0.23652088 0.91019786 0.66380797 0.23543987 0.66236701 0.91247393 0.23638535 0.16293503 0.16121299 0.23646796 0.91170630 0.41221777 0.23648777 0.91270854 0.16208027 0.23645136 0.66422325 0.41191554 0.23657193 0.41285936 0.91172500 0.23640610 0.41363861 0.66353768 0.23682084 0.16306145 0.91259447 0.23641571 0.66226678 0.66205304 0.23649452 0.53080432 0.38511927 0.31864209 0.44359259 0.55011097 0.31208084 0.25649859 0.48387965 0.32393104 0.10762009 0.61380187 0.32235796 0.43116242 0.46380430 0.31642115 0.15889565 0.51249655 0.31779305 0.58349565 0.42124468 0.38839712 0.31994566 0.54690851 0.39901174 0.45761091 0.42081203 0.40051922 position of ions in cartesian coordinates (Angst): 11.01665251 6.37245398 0.01925913 9.63155498 8.77099241 0.01476385 8.24690953 6.37235729 0.02167833 6.86024986 8.77231752 0.01711013 12.40419870 3.96957757 0.02142238 11.01843175 1.57034782 0.02105254 9.63232609 3.97111784 0.01816996 2.70251841 1.57247235 0.01984686 15.17542437 8.77249986 0.02147177 13.78806280 6.37192052 0.02006679 12.40290967 8.77134681 0.01844828 5.47476979 6.37201807 0.02178582 8.24655499 1.56938181 0.02015395 6.86072988 3.97064603 0.02122627 5.47370685 1.56989914 0.02179686 4.08779792 3.97033609 0.02046452 12.40290583 7.16818842 2.31514164 11.01876173 4.76856319 2.31417419 9.63223498 7.16984363 2.31932838 13.79287222 4.76756617 2.32018426 11.01698360 9.56969671 2.31506174 4.09208089 2.37318510 2.32528064 8.24806920 9.57226896 2.30998803 12.41287623 2.37303349 2.32487245 8.24490578 4.76939603 2.31702801 6.86125887 7.16831296 2.31731185 5.47386730 4.76828235 2.31746990 15.17508316 7.16562030 2.31473519 9.63292577 2.36945855 2.31696090 13.78879683 9.57072379 2.31763288 6.85657538 2.37101534 2.31807913 16.56273471 9.56836027 2.31788157 5.47702312 3.16696170 4.58360970 4.08865567 5.56627776 4.56797341 2.71416871 3.16716640 4.59579545 12.39879845 5.56127536 4.56885282 6.86334348 0.76640435 4.57657699 11.01846579 7.96512201 4.57179351 4.08849570 0.76110334 4.57238995 13.79073669 7.97043847 4.56617535 9.63058945 5.56028976 4.57848195 8.25060721 3.15851100 4.56950737 6.86826245 5.56503465 4.56757858 11.02013654 3.16154096 4.57183389 8.24504545 7.96640842 4.57093472 1.31684960 0.76591159 4.57111659 5.47446852 7.97117414 4.56692316 9.63205404 0.76695903 4.57684398 6.86639784 3.94769874 6.82649160 5.47257260 1.54376078 6.86888430 4.07527810 3.97232946 6.87912963 8.25145673 1.55207139 6.88867713 5.48835834 6.38837236 6.82069507 15.17235557 8.76529937 6.87150192 13.77105788 6.37357649 6.84009597 12.40184937 8.76115180 6.86756445 2.70012032 1.54789242 6.86996447 12.39310426 3.95792399 6.87054000 11.01759142 1.55621964 6.86948220 9.64760921 3.95502212 6.87298505 9.63143153 8.75396092 6.86816729 8.26425715 6.37098129 6.88021648 6.86676713 8.76230917 6.86844648 11.01254260 6.35672647 6.87073610 8.01986321 3.69773675 9.25732110 7.96757868 5.28191059 9.06670097 5.52613638 4.64598815 9.41097786 4.59575270 5.89344110 9.36527609 7.35132998 4.45323394 9.19279744 4.60265875 4.92075436 9.23265444 8.80430606 4.04459620 11.28387294 6.57896495 5.25116205 11.59225324 7.40623626 4.04044209 11.63604917 -------------------------------------------------------------------------------------------------------- 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 4644 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4225983E+04 (-0.2538445E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14420.180146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741171 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403566.01312812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71034735 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00021375 eigenvalues EBANDS = 2471.90990284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.98324264 eV energy without entropy = 4225.98345640 energy(sigma->0) = 4225.98331390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330187E+04 (-0.3924648E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14420.180146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741171 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403566.01312812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71034735 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00482487 eigenvalues EBANDS = -1858.28244285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.20406442 eV energy without entropy = -104.20888929 energy(sigma->0) = -104.20567271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3224658E+03 (-0.3012818E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14420.180146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741171 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403566.01312812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71034735 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00940119 eigenvalues EBANDS = -2180.75281814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.66986339 eV energy without entropy = -426.67926458 energy(sigma->0) = -426.67299712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8529978E+01 (-0.8429619E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14420.180146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741171 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403566.01312812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71034735 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01186216 eigenvalues EBANDS = -2189.28525711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19984139 eV energy without entropy = -435.21170355 energy(sigma->0) = -435.20379544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2919517E+00 (-0.2911865E+00) number of electron 674.0000012 magnetization 69.8803517 augmentation part 188.3502274 magnetization 53.5711549 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000333 electrons x Angstroem Tr[quadrupol] -14420.180146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99568E+01 rms(broyden)= 0.99564E+01 rms(prec ) = 0.10032E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741171 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403566.01312812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71034735 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01205333 eigenvalues EBANDS = -2189.57740001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.49179312 eV energy without entropy = -435.50384645 energy(sigma->0) = -435.49581089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9695 total energy-change (2. order) : 0.4708600E+02 (-0.1102066E+02) number of electron 674.0000012 magnetization 67.0922706 augmentation part 199.3560588 magnetization 50.3641301 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.761881 electrons x Angstroem Tr[quadrupol] -14406.612410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016981 eV added-field ion interaction 6.410586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72119E+01 rms(broyden)= 0.72113E+01 rms(prec ) = 0.76950E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9161 0.9161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.04587581 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -402725.33289681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72863131 PAW double counting = 52075.83855927 -50367.72057119 entropy T*S EENTRO = 0.01909202 eigenvalues EBANDS = -2903.85147818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.40578886 eV energy without entropy = -388.42488088 energy(sigma->0) = -388.41215287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.3805068E+03 (-0.4009585E+02) number of electron 674.0000011 magnetization 65.5328492 augmentation part 182.5547080 magnetization 46.8563869 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -6.222141 electrons x Angstroem Tr[quadrupol] -14426.595586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.132603 eV added-field ion interaction -108.047409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14493E+02 rms(broyden)= 0.14492E+02 rms(prec ) = 0.19313E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6170 1.0783 0.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1244.47225935 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403561.85053535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.02050619 PAW double counting = 56080.09279692 -54405.66474811 entropy T*S EENTRO = -0.00283818 eigenvalues EBANDS = -2290.84701417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -768.91257443 eV energy without entropy = -768.90973625 energy(sigma->0) = -768.91162837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10030 total energy-change (2. order) : 0.2735815E+03 (-0.1084606E+02) number of electron 674.0000012 magnetization 62.7449463 augmentation part 196.1109732 magnetization 50.4849352 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 2.134190 electrons x Angstroem Tr[quadrupol] -14424.465633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.133249 eV added-field ion interaction 56.162979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90303E+01 rms(broyden)= 0.90299E+01 rms(prec ) = 0.10227E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6354 1.4109 0.3317 0.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.68200077 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403321.58133177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.98277189 PAW double counting = 58059.21153495 -56409.25832918 entropy T*S EENTRO = -0.02428111 eigenvalues EBANDS = -2398.21044158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.33107711 eV energy without entropy = -495.30679600 energy(sigma->0) = -495.32298341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10177 total energy-change (2. order) : 0.8117777E+02 (-0.6791350E+01) number of electron 674.0000012 magnetization 60.2112130 augmentation part 200.4240586 magnetization 49.3981103 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.505840 electrons x Angstroem Tr[quadrupol] -14403.612956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007486 eV added-field ion interaction -16.330068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56082E+01 rms(broyden)= 0.56079E+01 rms(prec ) = 0.74645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7125 1.7114 0.6340 0.3813 0.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.31471749 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -402706.15072516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.90729499 PAW double counting = 60772.09326667 -59151.27795132 entropy T*S EENTRO = -0.02130453 eigenvalues EBANDS = -2835.88560076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.15330369 eV energy without entropy = -414.13199916 energy(sigma->0) = -414.14620218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) : 0.3595463E+02 (-0.3838164E+01) number of electron 674.0000012 magnetization 58.2667263 augmentation part 200.2348926 magnetization 42.8573033 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.717851 electrons x Angstroem Tr[quadrupol] -14424.286223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.086331 eV added-field ion interaction -65.708264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33629E+01 rms(broyden)= 0.33626E+01 rms(prec ) = 0.45912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 1.8918 0.5829 0.5829 0.3819 0.1263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.85767532 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403236.44719289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21345505 PAW double counting = 61217.73248107 -59590.39107719 entropy T*S EENTRO = 0.01422060 eigenvalues EBANDS = -2230.04523203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.19867116 eV energy without entropy = -378.21289176 energy(sigma->0) = -378.20341136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10388 total energy-change (2. order) :-0.1454403E+02 (-0.2180676E+01) number of electron 674.0000013 magnetization 56.6392781 augmentation part 200.2613917 magnetization 40.9101894 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.263792 electrons x Angstroem Tr[quadrupol] -14432.503112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002036 eV added-field ion interaction 10.877171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47335E+01 rms(broyden)= 0.47329E+01 rms(prec ) = 0.62779E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 2.1702 0.7005 0.4419 0.4419 0.1276 0.2324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.52740635 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403357.15233563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43390794 PAW double counting = 61788.45015803 -60164.51141068 entropy T*S EENTRO = -0.01941540 eigenvalues EBANDS = -2196.33800694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.74269740 eV energy without entropy = -392.72328200 energy(sigma->0) = -392.73622560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9911 total energy-change (2. order) : 0.1708497E+02 (-0.6434940E+00) number of electron 674.0000013 magnetization 55.9027681 augmentation part 200.5684402 magnetization 40.6056557 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.370982 electrons x Angstroem Tr[quadrupol] -14427.115265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004026 eV added-field ion interaction 14.190171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28502E+01 rms(broyden)= 0.28501E+01 rms(prec ) = 0.35591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6486 1.9847 0.6746 0.6746 0.4100 0.4100 0.1272 0.2594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.83841533 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403249.41992705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62331593 PAW double counting = 62485.70067220 -60869.99908125 entropy T*S EENTRO = -0.00447472 eigenvalues EBANDS = -2281.26364246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.65772309 eV energy without entropy = -375.65324838 energy(sigma->0) = -375.65623152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10203 total energy-change (2. order) : 0.1789186E+01 (-0.3159341E+00) number of electron 674.0000013 magnetization 55.0157987 augmentation part 201.0983813 magnetization 39.0016581 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.444611 electrons x Angstroem Tr[quadrupol] -14422.257248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005783 eV added-field ion interaction 13.026855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22766E+01 rms(broyden)= 0.22766E+01 rms(prec ) = 0.29511E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6179 2.0472 0.5975 0.5975 0.5903 0.3705 0.3705 0.1273 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.67334317 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403133.58213579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34644492 PAW double counting = 62073.22531727 -60453.58162774 entropy T*S EENTRO = 0.00113775 eigenvalues EBANDS = -2397.81801528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.86853679 eV energy without entropy = -373.86967453 energy(sigma->0) = -373.86891603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) : 0.3860239E-01 (-0.1557994E+00) number of electron 674.0000013 magnetization 53.5673451 augmentation part 201.0599636 magnetization 37.8230413 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.404122 electrons x Angstroem Tr[quadrupol] -14419.429533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004778 eV added-field ion interaction 15.457793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13908E+01 rms(broyden)= 0.13907E+01 rms(prec ) = 0.15402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6122 2.1086 0.7207 0.7207 0.6115 0.3694 0.3694 0.1273 0.2651 0.2173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.10528595 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403071.93331724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.66633563 PAW double counting = 62188.72010395 -60570.06743722 entropy T*S EENTRO = -0.01248507 eigenvalues EBANDS = -2458.17541932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.82993440 eV energy without entropy = -373.81744933 energy(sigma->0) = -373.82577271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.4184125E+01 (-0.1187633E+00) number of electron 674.0000013 magnetization 51.2556214 augmentation part 201.0855888 magnetization 35.7040477 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.368357 electrons x Angstroem Tr[quadrupol] -14416.319964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003970 eV added-field ion interaction 11.891703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14330E+01 rms(broyden)= 0.14329E+01 rms(prec ) = 0.16905E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6330 2.0420 0.8227 0.8227 0.6480 0.6480 0.3822 0.3822 0.1273 0.2355 0.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.54000445 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403029.81370173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37061575 PAW double counting = 62398.20637610 -60781.35535507 entropy T*S EENTRO = -0.01267110 eigenvalues EBANDS = -2495.81632710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.01405978 eV energy without entropy = -378.00138868 energy(sigma->0) = -378.00983608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10734 total energy-change (2. order) :-0.5201779E+01 (-0.1545288E+00) number of electron 674.0000013 magnetization 49.2323149 augmentation part 200.6372995 magnetization 33.7597096 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.233916 electrons x Angstroem Tr[quadrupol] -14417.852715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001601 eV added-field ion interaction 5.457779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14327E+01 rms(broyden)= 0.14327E+01 rms(prec ) = 0.17603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 1.8974 1.1017 1.1017 0.6921 0.6921 0.4431 0.3587 0.3587 0.1273 0.2591 0.1946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.10844929 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403095.67252968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.57505485 PAW double counting = 62328.27053317 -60708.82503046 entropy T*S EENTRO = -0.00944162 eigenvalues EBANDS = -2428.52987294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21583846 eV energy without entropy = -383.20639684 energy(sigma->0) = -383.21269126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) :-0.2983318E+01 (-0.1330240E+00) number of electron 674.0000013 magnetization 46.4020944 augmentation part 200.2731886 magnetization 30.9983381 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.112877 electrons x Angstroem Tr[quadrupol] -14420.116540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction 1.960100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10544E+01 rms(broyden)= 0.10543E+01 rms(prec ) = 0.12816E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6907 1.8675 1.8675 0.9785 0.6858 0.6858 0.6626 0.3611 0.3611 0.1273 0.2676 0.2336 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61199824 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403165.16147476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.39631682 PAW double counting = 62250.78301416 -60629.30159091 entropy T*S EENTRO = -0.00465723 eigenvalues EBANDS = -2358.38976145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.19915621 eV energy without entropy = -386.19449898 energy(sigma->0) = -386.19760380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) :-0.4311190E+01 (-0.1296135E+00) number of electron 674.0000013 magnetization 44.2513961 augmentation part 200.1058875 magnetization 29.4589099 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.034306 electrons x Angstroem Tr[quadrupol] -14421.886159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction 0.493364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74341E+00 rms(broyden)= 0.74338E+00 rms(prec ) = 0.87268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 1.9976 1.9976 1.0441 0.6673 0.6673 0.6698 0.3747 0.3747 0.4132 0.1273 0.2473 0.2473 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14560067 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403210.07998206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.23237508 PAW double counting = 62225.98448309 -60603.92958915 entropy T*S EENTRO = -0.00308243 eigenvalues EBANDS = -2313.72715070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.51034658 eV energy without entropy = -390.50726415 energy(sigma->0) = -390.50931910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10534 total energy-change (2. order) :-0.3021311E+01 (-0.6368301E-01) number of electron 674.0000013 magnetization 40.9284924 augmentation part 200.2076219 magnetization 26.8013366 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.044401 electrons x Angstroem Tr[quadrupol] -14421.526723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000058 eV added-field ion interaction 1.963279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72001E+00 rms(broyden)= 0.72000E+00 rms(prec ) = 0.88074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7272 2.3611 1.9895 0.9366 0.9366 0.7201 0.7201 0.6361 0.3693 0.3693 0.1273 0.3386 0.2584 0.2297 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61549229 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403196.13984253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.99002150 PAW double counting = 62224.29260777 -60602.83605884 entropy T*S EENTRO = -0.00760079 eigenvalues EBANDS = -2329.31327542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.53165710 eV energy without entropy = -393.52405631 energy(sigma->0) = -393.52912351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11688 total energy-change (2. order) :-0.4146202E+01 (-0.1513230E+00) number of electron 674.0000013 magnetization 39.1054257 augmentation part 200.3968718 magnetization 26.4574676 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.128459 electrons x Angstroem Tr[quadrupol] -14420.641807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction 6.446678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81916E+00 rms(broyden)= 0.81915E+00 rms(prec ) = 0.98906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7159 2.4426 2.0024 1.0196 1.0196 0.7366 0.7366 0.4916 0.4916 0.3650 0.3650 0.1273 0.2802 0.2364 0.2364 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.09846568 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403159.63712868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.20905289 PAW double counting = 62145.58520541 -60524.42190195 entropy T*S EENTRO = -0.01334163 eigenvalues EBANDS = -2371.36520960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.67785895 eV energy without entropy = -397.66451732 energy(sigma->0) = -397.67341174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10897 total energy-change (2. order) :-0.1561207E+01 (-0.4992059E-01) number of electron 674.0000013 magnetization 36.8862253 augmentation part 200.4429121 magnetization 24.9356780 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.156021 electrons x Angstroem Tr[quadrupol] -14420.405438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000712 eV added-field ion interaction 8.295380 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80909E+00 rms(broyden)= 0.80909E+00 rms(prec ) = 0.98906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 2.5499 2.0157 1.1590 1.1590 0.7104 0.7104 0.6243 0.6243 0.3649 0.3649 0.3361 0.1273 0.2500 0.2500 0.1876 0.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.94693891 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403148.03881823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.26305191 PAW double counting = 62094.31203796 -60472.99904692 entropy T*S EENTRO = -0.01665959 eigenvalues EBANDS = -2385.57356902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.23906606 eV energy without entropy = -399.22240647 energy(sigma->0) = -399.23351287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.1956761E+01 (-0.5749528E-01) number of electron 674.0000013 magnetization 32.5536487 augmentation part 200.3925731 magnetization 21.4503153 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.170735 electrons x Angstroem Tr[quadrupol] -14420.557319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000853 eV added-field ion interaction 9.587128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81604E+00 rms(broyden)= 0.81604E+00 rms(prec ) = 0.99666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8152 3.3299 2.2384 1.4592 1.4592 0.6904 0.6904 0.7017 0.7017 0.5352 0.3675 0.3675 0.1273 0.3137 0.2571 0.2327 0.1876 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.23854588 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403148.47395940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.97286081 PAW double counting = 62048.54892756 -60427.00249904 entropy T*S EENTRO = -0.01503625 eigenvalues EBANDS = -2387.33166601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.19582753 eV energy without entropy = -401.18079128 energy(sigma->0) = -401.19081544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12490 total energy-change (2. order) :-0.3146998E+01 (-0.1447904E+00) number of electron 674.0000013 magnetization 27.0705735 augmentation part 200.2475618 magnetization 17.8446423 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.139482 electrons x Angstroem Tr[quadrupol] -14421.436321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction 6.999841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74770E+00 rms(broyden)= 0.74769E+00 rms(prec ) = 0.88592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8755 4.4979 2.3710 1.5316 1.5316 0.6986 0.6986 0.7111 0.7111 0.6445 0.3665 0.3665 0.1273 0.3495 0.2823 0.2546 0.2326 0.1877 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.65154252 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403164.13969944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.72985124 PAW double counting = 61941.91549776 -60319.74253188 entropy T*S EENTRO = -0.02548230 eigenvalues EBANDS = -2370.59900275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.34282593 eV energy without entropy = -404.31734363 energy(sigma->0) = -404.33433183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12913 total energy-change (2. order) :-0.3171942E+01 (-0.1511250E+00) number of electron 674.0000013 magnetization 25.6502611 augmentation part 200.1508766 magnetization 18.8166607 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.035663 electrons x Angstroem Tr[quadrupol] -14422.901713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.683340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62597E+00 rms(broyden)= 0.62596E+00 rms(prec ) = 0.69492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8474 4.6446 2.3931 1.5528 1.5528 0.6998 0.6998 0.7219 0.7219 0.6160 0.3663 0.3663 0.3402 0.1273 0.2637 0.2396 0.2364 0.1887 0.1946 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.33557390 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403183.48539960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.21073420 PAW double counting = 61795.45818314 -60172.61262413 entropy T*S EENTRO = -0.02842355 eigenvalues EBANDS = -2347.25981051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.51476763 eV energy without entropy = -407.48634408 energy(sigma->0) = -407.50529311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.1139205E+01 (-0.1128574E-01) number of electron 674.0000013 magnetization 25.5327320 augmentation part 200.1117689 magnetization 19.3773818 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.009694 electrons x Angstroem Tr[quadrupol] -14423.391995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.457589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59440E+00 rms(broyden)= 0.59440E+00 rms(prec ) = 0.65339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 4.6343 2.3878 1.5488 1.5488 0.6998 0.6998 0.7211 0.7211 0.6204 0.3662 0.3662 0.3430 0.1273 0.2635 0.2360 0.2360 0.2221 0.1874 0.1960 0.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19467887 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403190.03016964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20250989 PAW double counting = 61765.95791173 -60142.99169703 entropy T*S EENTRO = -0.02823803 eigenvalues EBANDS = -2338.82596718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.65397248 eV energy without entropy = -408.62573445 energy(sigma->0) = -408.64455981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.1400848E+00 (-0.1831693E-02) number of electron 674.0000013 magnetization 25.3573263 augmentation part 200.1108866 magnetization 19.2629651 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.011246 electrons x Angstroem Tr[quadrupol] -14423.388412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.497287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59004E+00 rms(broyden)= 0.59004E+00 rms(prec ) = 0.64756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7885 4.6531 2.3958 1.5518 1.5518 0.6995 0.6995 0.7212 0.7212 0.6234 0.3664 0.3664 0.3445 0.2011 0.2011 0.1273 0.2716 0.2509 0.2336 0.1872 0.1983 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.15498002 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403190.66634362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.07115427 PAW double counting = 61763.92198133 -60140.95002860 entropy T*S EENTRO = -0.02833307 eigenvalues EBANDS = -2338.16446656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.79405731 eV energy without entropy = -408.76572424 energy(sigma->0) = -408.78461295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10644 total energy-change (2. order) :-0.9629398E-01 (-0.4679064E-03) number of electron 674.0000013 magnetization 27.5319963 augmentation part 200.1071284 magnetization 21.5357851 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.016950 electrons x Angstroem Tr[quadrupol] -14423.450110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.749507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59120E+00 rms(broyden)= 0.59120E+00 rms(prec ) = 0.64807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8601 4.6642 1.9757 2.2402 1.5034 1.5034 0.7056 0.7056 0.7081 0.7081 0.5668 0.5668 0.5567 0.3671 0.3671 0.1273 0.3342 0.2859 0.2557 0.2324 0.1876 0.1962 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90275557 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403191.30847810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98195517 PAW double counting = 61760.81631393 -60137.82939360 entropy T*S EENTRO = -0.02807574 eigenvalues EBANDS = -2337.29242744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89035129 eV energy without entropy = -408.86227556 energy(sigma->0) = -408.88099271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14134 total energy-change (2. order) : 0.8332364E+00 (-0.1127803E-01) number of electron 674.0000013 magnetization 32.3790734 augmentation part 200.1320305 magnetization 25.0649333 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.039863 electrons x Angstroem Tr[quadrupol] -14422.840157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.762632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56831E+00 rms(broyden)= 0.56831E+00 rms(prec ) = 0.62743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9428 4.8831 4.1875 2.1377 1.4303 1.4303 0.7073 0.7073 0.8236 0.6939 0.6939 0.6520 0.5438 0.3669 0.3669 0.1273 0.3439 0.2857 0.2706 0.2555 0.2322 0.1876 0.1961 0.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41485629 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403187.07871696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.79628689 PAW double counting = 61801.49839951 -60178.69292891 entropy T*S EENTRO = -0.02593611 eigenvalues EBANDS = -2343.83607453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.05711490 eV energy without entropy = -408.03117879 energy(sigma->0) = -408.04846953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16622 total energy-change (2. order) : 0.1612826E+01 (-0.5191052E-01) number of electron 674.0000013 magnetization 33.6359507 augmentation part 200.1896272 magnetization 23.8904478 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.160927 electrons x Angstroem Tr[quadrupol] -14421.781305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000758 eV added-field ion interaction 6.635635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52285E+00 rms(broyden)= 0.52283E+00 rms(prec ) = 0.54534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 4.6500 4.8250 2.1508 1.4284 1.4284 0.7075 0.7075 0.6933 0.6933 0.7537 0.7327 0.5304 0.3669 0.3669 0.3393 0.1273 0.2789 0.2789 0.2554 0.2322 0.1876 0.1962 0.1634 0.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.28714794 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403183.65756893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.49783135 PAW double counting = 61877.28425625 -60254.80241455 entropy T*S EENTRO = -0.00904012 eigenvalues EBANDS = -2351.91149955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.44428869 eV energy without entropy = -406.43524856 energy(sigma->0) = -406.44127531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11915 total energy-change (2. order) :-0.9629134E-01 (-0.2259488E-02) number of electron 674.0000013 magnetization 24.7906649 augmentation part 200.1913905 magnetization 14.6748582 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.191185 electrons x Angstroem Tr[quadrupol] -14421.462518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001069 eV added-field ion interaction 7.883294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54334E+00 rms(broyden)= 0.54334E+00 rms(prec ) = 0.56126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9078 5.9598 2.0980 1.8214 1.8214 1.4319 1.4319 0.7059 0.7059 0.8450 0.7506 0.7506 0.5704 0.5565 0.3666 0.3666 0.4362 0.3643 0.1273 0.3043 0.2556 0.2323 0.2484 0.1876 0.1960 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.53449573 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403180.92335515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.45427297 PAW double counting = 61887.77888216 -60265.30226804 entropy T*S EENTRO = -0.00935203 eigenvalues EBANDS = -2355.94025458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.54058003 eV energy without entropy = -406.53122799 energy(sigma->0) = -406.53746268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17117 total energy-change (2. order) :-0.3493594E+01 (-0.1194159E+00) number of electron 674.0000013 magnetization 14.6228878 augmentation part 200.0765863 magnetization 8.3146466 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.058769 electrons x Angstroem Tr[quadrupol] -14424.388047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -2.598609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59142E+00 rms(broyden)= 0.59140E+00 rms(prec ) = 0.61759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9973 7.8822 2.1921 2.1921 2.0885 1.4693 1.4693 0.9258 0.9258 0.7047 0.7047 0.6687 0.6687 0.5340 0.4905 0.3667 0.3667 0.3608 0.1273 0.3044 0.2548 0.2548 0.2323 0.1876 0.1958 0.2013 0.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.05356132 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403212.50846861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.05790689 PAW double counting = 61791.62121483 -60168.79920720 entropy T*S EENTRO = -0.02863135 eigenvalues EBANDS = -2314.29754864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.03417385 eV energy without entropy = -410.00554249 energy(sigma->0) = -410.02463006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17378 total energy-change (2. order) :-0.2358633E+01 (-0.1199796E+00) number of electron 674.0000013 magnetization 7.7442172 augmentation part 199.9543278 magnetization 5.5053760 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.378525 electrons x Angstroem Tr[quadrupol] -14428.182442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004192 eV added-field ion interaction -14.478701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54020E+00 rms(broyden)= 0.54016E+00 rms(prec ) = 0.55138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0763 10.2518 2.3068 2.3068 2.0991 1.5269 1.5269 0.9952 0.9952 0.7040 0.7040 0.6540 0.6540 0.5630 0.3667 0.3667 0.4010 0.4010 0.3548 0.1273 0.2990 0.2568 0.2511 0.2323 0.1876 0.1960 0.1599 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.16937860 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403254.97797622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96970133 PAW double counting = 61665.20536106 -60041.89695277 entropy T*S EENTRO = 0.00467376 eigenvalues EBANDS = -2260.73399179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.39280711 eV energy without entropy = -412.39748088 energy(sigma->0) = -412.39436503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16158 total energy-change (2. order) :-0.1735296E+01 (-0.3396029E-01) number of electron 674.0000012 magnetization 8.3045054 augmentation part 199.3041033 magnetization 7.1705650 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.622305 electrons x Angstroem Tr[quadrupol] -14431.047421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011329 eV added-field ion interaction -14.519756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75928E+00 rms(broyden)= 0.75746E+00 rms(prec ) = 0.87132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0404 10.2376 2.3286 2.3286 2.0824 1.5072 1.5072 1.0165 1.0165 0.7039 0.7039 0.6533 0.6533 0.5529 0.3667 0.3667 0.4046 0.4046 0.3567 0.1273 0.0558 0.2988 0.2571 0.2507 0.2323 0.1876 0.1960 0.1599 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.12118550 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403280.21835949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54077678 PAW double counting = 61590.10759088 -59966.51925537 entropy T*S EENTRO = 0.02131271 eigenvalues EBANDS = -2236.04835305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.12810312 eV energy without entropy = -414.14941583 energy(sigma->0) = -414.13520736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) : 0.1713192E+00 (-0.2331684E-02) number of electron 674.0000012 magnetization 8.4164449 augmentation part 199.1686981 magnetization 7.5419323 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.615945 electrons x Angstroem Tr[quadrupol] -14430.233132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011099 eV added-field ion interaction -38.262020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87555E+00 rms(broyden)= 0.87534E+00 rms(prec ) = 0.10111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 10.5347 2.3532 2.3532 2.0950 1.5216 1.5216 0.9826 0.9826 0.7040 0.7040 0.6596 0.6596 0.5056 0.3667 0.3667 0.4251 0.4251 0.3550 0.1273 0.1854 0.1854 0.2991 0.2570 0.2506 0.2323 0.1960 0.1876 0.1598 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.37915184 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403293.70291391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99361652 PAW double counting = 61607.12875397 -59983.62749443 entropy T*S EENTRO = 0.01954199 eigenvalues EBANDS = -2199.01443881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.95678391 eV energy without entropy = -413.97632590 energy(sigma->0) = -413.96329790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) : 0.2591309E+00 (-0.3748727E-02) number of electron 674.0000012 magnetization 8.4116202 augmentation part 199.4617411 magnetization 6.6700684 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.577778 electrons x Angstroem Tr[quadrupol] -14429.478750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009766 eV added-field ion interaction -46.234312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66403E+00 rms(broyden)= 0.66336E+00 rms(prec ) = 0.74394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 10.5504 2.3067 2.3067 2.0931 1.5376 1.5376 0.9729 0.9729 0.7040 0.7040 0.6544 0.6544 0.4903 0.4362 0.4362 0.3667 0.3667 0.1308 0.3572 0.2364 0.2364 0.1273 0.2989 0.2572 0.2502 0.2323 0.1876 0.1960 0.1598 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.40819293 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403285.77485887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08427452 PAW double counting = 61617.60367198 -59994.12085632 entropy T*S EENTRO = 0.02040458 eigenvalues EBANDS = -2198.78548076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69765302 eV energy without entropy = -413.71805760 energy(sigma->0) = -413.70445455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.2306943E+00 (-0.2470716E-03) number of electron 674.0000012 magnetization 8.3752375 augmentation part 199.4612149 magnetization 6.6304867 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.567746 electrons x Angstroem Tr[quadrupol] -14429.231606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009430 eV added-field ion interaction -50.513326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66547E+00 rms(broyden)= 0.66544E+00 rms(prec ) = 0.74710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 10.5496 2.3075 2.3075 2.0931 1.5372 1.5372 0.9730 0.9730 0.7040 0.7040 0.6543 0.6543 0.4899 0.3667 0.3667 0.4364 0.4364 0.3572 0.1193 0.2352 0.2352 0.1273 0.2989 0.2572 0.2502 0.2323 0.1876 0.1960 0.0143 0.1598 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.12951548 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403286.16334459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86888337 PAW double counting = 61617.46004995 -59993.97627716 entropy T*S EENTRO = 0.02023098 eigenvalues EBANDS = -2194.13440425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92834732 eV energy without entropy = -413.94857829 energy(sigma->0) = -413.93509098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11486 total energy-change (2. order) : 0.7628426E-01 (-0.5999387E-03) number of electron 674.0000012 magnetization 8.4248333 augmentation part 199.5246894 magnetization 6.5501088 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.517522 electrons x Angstroem Tr[quadrupol] -14429.120430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007835 eV added-field ion interaction -49.132998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67705E+00 rms(broyden)= 0.67700E+00 rms(prec ) = 0.76706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 10.6443 2.3734 2.3734 2.0989 1.5126 1.5126 0.9763 0.9763 0.7040 0.7040 0.6497 0.6497 0.3704 0.3704 0.4859 0.3667 0.3667 0.4408 0.4408 0.3004 0.3004 0.3581 0.1273 0.2990 0.2569 0.2507 0.2322 0.1960 0.1876 0.1598 0.1757 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.51143760 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403283.58109313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89325323 PAW double counting = 61620.12885022 -59996.64048662 entropy T*S EENTRO = 0.02115585 eigenvalues EBANDS = -2198.05217915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85206306 eV energy without entropy = -413.87321892 energy(sigma->0) = -413.85911501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11602 total energy-change (2. order) :-0.7475843E-01 (-0.9025752E-03) number of electron 674.0000012 magnetization 8.3800172 augmentation part 199.4812929 magnetization 6.5922972 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.566883 electrons x Angstroem Tr[quadrupol] -14428.947800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009401 eV added-field ion interaction -55.510621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65119E+00 rms(broyden)= 0.65118E+00 rms(prec ) = 0.72887E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9677 10.7634 2.4851 2.4851 2.1050 1.4842 1.4842 0.9880 0.9880 0.7040 0.7040 0.5059 0.5059 0.6503 0.6503 0.5158 0.4277 0.4277 0.3667 0.3667 0.3395 0.3395 0.3570 0.2994 0.1273 0.2567 0.2508 0.2323 0.1876 0.1960 0.2033 0.2033 0.1598 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.13224839 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403286.72367349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89847034 PAW double counting = 61619.01384815 -59995.55077035 entropy T*S EENTRO = 0.02154308 eigenvalues EBANDS = -2188.58548652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92682150 eV energy without entropy = -413.94836458 energy(sigma->0) = -413.93400252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14960 total energy-change (2. order) :-0.7318203E+00 (-0.9100537E-02) number of electron 674.0000012 magnetization 7.0012023 augmentation part 199.1855664 magnetization 6.0320170 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.686653 electrons x Angstroem Tr[quadrupol] -14429.088139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013793 eV added-field ion interaction -67.238826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83573E+00 rms(broyden)= 0.83514E+00 rms(prec ) = 0.97210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 12.8337 2.8044 2.8044 2.0410 1.4782 1.4782 0.9881 0.9881 0.7145 0.7145 0.7056 0.7056 0.6441 0.6441 0.4660 0.4660 0.5300 0.4618 0.3669 0.3669 0.3829 0.3829 0.3424 0.3424 0.1273 0.2955 0.2581 0.2493 0.2323 0.1960 0.1876 0.1598 0.1793 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.39965171 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403300.10591697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56668911 PAW double counting = 61619.56842911 -59996.21336263 entropy T*S EENTRO = 0.01959482 eigenvalues EBANDS = -2163.76072586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65864179 eV energy without entropy = -414.67823661 energy(sigma->0) = -414.66517339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17258 total energy-change (2. order) :-0.1956927E+00 (-0.1037347E+00) number of electron 674.0000012 magnetization 5.7338017 augmentation part 199.5737049 magnetization 4.0474517 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.795365 electrons x Angstroem Tr[quadrupol] -14429.366833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018507 eV added-field ion interaction -77.884113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53234E+00 rms(broyden)= 0.53144E+00 rms(prec ) = 0.61576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 14.4968 2.9376 2.9376 1.9307 1.4826 1.4826 0.8624 0.8624 0.8955 0.8955 0.7042 0.7042 0.4545 0.4545 0.6970 0.5946 0.5946 0.5361 0.4275 0.4275 0.3668 0.3668 0.3525 0.3525 0.1273 0.3002 0.2620 0.2620 0.2323 0.2478 0.1960 0.1876 0.1598 0.1793 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.74965154 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403298.90508435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19532641 PAW double counting = 61630.52514703 -60007.72332086 entropy T*S EENTRO = 0.02073690 eigenvalues EBANDS = -2153.58379010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85433452 eV energy without entropy = -414.87507142 energy(sigma->0) = -414.86124682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17083 total energy-change (2. order) : 0.7893519E+00 (-0.1418342E+00) number of electron 674.0000012 magnetization 5.9787099 augmentation part 199.6579591 magnetization 4.4945383 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.786008 electrons x Angstroem Tr[quadrupol] -14429.583952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018074 eV added-field ion interaction -72.277561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52923E+00 rms(broyden)= 0.52921E+00 rms(prec ) = 0.60265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0807 14.6423 2.9858 2.9858 1.8979 1.5219 1.5219 1.0725 0.9113 0.9113 0.7022 0.7022 0.7586 0.7586 0.4584 0.4584 0.5865 0.5865 0.4516 0.4516 0.3668 0.3668 0.4287 0.4287 0.3527 0.1273 0.3069 0.2636 0.2602 0.2602 0.2504 0.2324 0.1960 0.1876 0.1598 0.1785 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.35663600 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403284.01683199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11405937 PAW double counting = 61647.34513968 -60025.03322294 entropy T*S EENTRO = 0.01784890 eigenvalues EBANDS = -2172.71561052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06498258 eV energy without entropy = -414.08283148 energy(sigma->0) = -414.07093221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15448 total energy-change (2. order) : 0.1516701E+00 (-0.1240340E-01) number of electron 674.0000012 magnetization 6.1977693 augmentation part 199.6717856 magnetization 4.7183395 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.702703 electrons x Angstroem Tr[quadrupol] -14429.451156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014446 eV added-field ion interaction -62.520623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50599E+00 rms(broyden)= 0.50599E+00 rms(prec ) = 0.57225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 15.7703 3.0305 3.0305 1.9691 1.5378 1.5378 0.9737 0.9737 0.9528 0.9528 0.7011 0.7011 0.4646 0.4646 0.6796 0.6452 0.6452 0.5139 0.5139 0.3668 0.3668 0.3944 0.3944 0.4063 0.3503 0.3503 0.1273 0.2974 0.2548 0.2548 0.2324 0.2438 0.1960 0.1876 0.1598 0.1787 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.11720191 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403270.51213931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95244008 PAW double counting = 61661.03242357 -60038.84960112 entropy T*S EENTRO = 0.01846115 eigenvalues EBANDS = -2195.53909768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.91331246 eV energy without entropy = -413.93177362 energy(sigma->0) = -413.91946618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15165 total energy-change (2. order) : 0.2173595E+00 (-0.1092364E-01) number of electron 674.0000012 magnetization 5.6721663 augmentation part 199.6702795 magnetization 4.1840848 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.643135 electrons x Angstroem Tr[quadrupol] -14429.129791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012100 eV added-field ion interaction -57.220818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50285E+00 rms(broyden)= 0.50284E+00 rms(prec ) = 0.56960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 16.8992 3.0135 3.0135 1.9443 1.5685 1.5685 1.1091 1.1091 0.9854 0.9854 0.7029 0.7029 0.6899 0.6899 0.6037 0.6037 0.4669 0.4669 0.6365 0.4679 0.4222 0.4222 0.3668 0.3668 0.3535 0.3535 0.1273 0.2998 0.2766 0.2585 0.2486 0.2322 0.2253 0.1960 0.1876 0.1598 0.1784 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.41935227 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403258.79321899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90610927 PAW double counting = 61657.77603999 -60035.49292530 entropy T*S EENTRO = 0.02018794 eigenvalues EBANDS = -2212.39849701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.69595292 eV energy without entropy = -413.71614086 energy(sigma->0) = -413.70268223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15151 total energy-change (2. order) : 0.4193186E+00 (-0.9632776E-02) number of electron 674.0000012 magnetization 4.8101991 augmentation part 199.6999102 magnetization 3.3499027 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.593775 electrons x Angstroem Tr[quadrupol] -14428.747749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010314 eV added-field ion interaction -52.829193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48952E+00 rms(broyden)= 0.48951E+00 rms(prec ) = 0.55305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1418 17.5879 2.9748 2.9748 1.8962 1.6931 1.6931 1.2262 1.2262 0.9899 0.9899 0.7048 0.7048 0.7231 0.7231 0.6395 0.6395 0.4668 0.4668 0.5815 0.5366 0.4332 0.4332 0.3668 0.3668 0.3583 0.3583 0.1273 0.3050 0.2833 0.2584 0.2490 0.2314 0.2310 0.1598 0.1876 0.1729 0.1789 0.1961 0.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.81276329 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403241.10495906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96582467 PAW double counting = 61654.30638967 -60032.04675564 entropy T*S EENTRO = 0.01846684 eigenvalues EBANDS = -2234.09536298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.27663430 eV energy without entropy = -413.29510114 energy(sigma->0) = -413.28278991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16205 total energy-change (2. order) : 0.5682124E+00 (-0.1596914E-01) number of electron 674.0000012 magnetization 4.5903055 augmentation part 199.7416800 magnetization 3.2094142 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.502776 electrons x Angstroem Tr[quadrupol] -14428.169014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007395 eV added-field ion interaction -41.732633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44257E+00 rms(broyden)= 0.44256E+00 rms(prec ) = 0.50184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 17.5113 2.9724 2.9724 1.8846 1.8846 1.8447 1.2125 1.2125 1.0167 1.0167 0.7133 0.7133 0.6695 0.6695 0.4668 0.4668 0.6715 0.6715 0.5538 0.4462 0.4462 0.3668 0.3668 0.4557 0.4557 0.3634 0.3458 0.3458 0.1273 0.2966 0.2324 0.2564 0.2525 0.2446 0.1960 0.1876 0.1598 0.1729 0.1797 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.91224233 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403207.94192746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.01373574 PAW double counting = 61657.13088839 -60034.96788586 entropy T*S EENTRO = 0.01744925 eigenvalues EBANDS = -2277.73992320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70842190 eV energy without entropy = -412.72587114 energy(sigma->0) = -412.71423831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15540 total energy-change (2. order) : 0.5408971E+00 (-0.1364351E-01) number of electron 674.0000012 magnetization 3.8961994 augmentation part 199.7727274 magnetization 2.5403238 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.413274 electrons x Angstroem Tr[quadrupol] -14427.428424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004997 eV added-field ion interaction -33.070492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42067E+00 rms(broyden)= 0.42066E+00 rms(prec ) = 0.47524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 18.5443 2.6719 2.6719 2.3465 2.3465 1.5994 1.3676 1.3676 1.0643 1.0643 0.8696 0.8696 0.6920 0.6920 0.4666 0.4666 0.6128 0.6128 0.6224 0.6224 0.5689 0.4351 0.4351 0.3668 0.3668 0.4325 0.1273 0.3427 0.3427 0.2983 0.2870 0.2579 0.2494 0.2325 0.2357 0.1960 0.1876 0.1598 0.1785 0.1729 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.57678200 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403177.62825530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08209884 PAW double counting = 61667.52751145 -60045.51320369 entropy T*S EENTRO = 0.01653777 eigenvalues EBANDS = -2316.09599475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.16752476 eV energy without entropy = -412.18406252 energy(sigma->0) = -412.17303734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16654 total energy-change (2. order) : 0.5942653E+00 (-0.2515984E-01) number of electron 674.0000013 magnetization 3.1680679 augmentation part 200.2025684 magnetization 2.7384503 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.262913 electrons x Angstroem Tr[quadrupol] -14426.119351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002022 eV added-field ion interaction -19.469684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66114E+00 rms(broyden)= 0.65941E+00 rms(prec ) = 0.67721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 19.2339 2.8171 2.8171 2.1684 2.1684 1.5886 1.4495 1.4495 1.0788 1.0788 0.8560 0.8560 0.7012 0.7012 0.6237 0.6237 0.4665 0.4665 0.6045 0.6045 0.5894 0.4384 0.4384 0.3668 0.3668 0.4435 0.3464 0.1273 0.3261 0.2988 0.2988 0.2575 0.2497 0.2328 0.2343 0.1960 0.1876 0.1598 0.1183 0.1784 0.1728 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.18056518 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403123.99650001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26768328 PAW double counting = 61672.75344650 -60050.99776855 entropy T*S EENTRO = 0.00425928 eigenvalues EBANDS = -2382.65194409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57325950 eV energy without entropy = -411.57751878 energy(sigma->0) = -411.57467926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15163 total energy-change (2. order) :-0.1222382E+01 (-0.2289858E-01) number of electron 674.0000013 magnetization 3.1655713 augmentation part 200.2127721 magnetization 2.9188029 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.218502 electrons x Angstroem Tr[quadrupol] -14426.107237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001397 eV added-field ion interaction -15.528922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60599E+00 rms(broyden)= 0.60590E+00 rms(prec ) = 0.65417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 19.1641 2.8331 2.8331 2.2753 2.2753 1.4514 1.4514 1.3912 1.1708 1.1708 0.8612 0.8612 0.7054 0.7054 0.6066 0.6066 0.4665 0.4665 0.6115 0.6115 0.5556 0.4260 0.4260 0.3668 0.3668 0.4280 0.3030 0.3030 0.3526 0.1273 0.3218 0.2914 0.2914 0.2581 0.2494 0.2326 0.2346 0.1960 0.1876 0.1598 0.1729 0.1785 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.12195256 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403116.89554801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54433890 PAW double counting = 61664.04385593 -60042.22017522 entropy T*S EENTRO = 0.00391684 eigenvalues EBANDS = -2394.26098132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.79564138 eV energy without entropy = -412.79955822 energy(sigma->0) = -412.79694699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13212 total energy-change (2. order) :-0.3111315E+00 (-0.9287107E-02) number of electron 674.0000013 magnetization 2.5557358 augmentation part 200.2073658 magnetization 2.3231458 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.208554 electrons x Angstroem Tr[quadrupol] -14426.105134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction -14.199721 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57563E+00 rms(broyden)= 0.57563E+00 rms(prec ) = 0.63201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 20.5825 2.6583 2.6583 2.3754 2.3754 1.5402 1.5402 1.3945 1.2572 1.2572 0.8197 0.8197 0.6972 0.6972 0.7063 0.7063 0.4667 0.4667 0.5521 0.5521 0.6040 0.5920 0.5920 0.4545 0.4545 0.3668 0.3668 0.4045 0.3476 0.3476 0.1273 0.3084 0.2950 0.2538 0.2538 0.2412 0.2322 0.2359 0.1960 0.1876 0.1598 0.1729 0.1786 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.45127782 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403115.62393394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46200338 PAW double counting = 61674.09359549 -60052.34809804 entropy T*S EENTRO = 0.00402910 eigenvalues EBANDS = -2397.01264564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10677291 eV energy without entropy = -413.11080201 energy(sigma->0) = -413.10811595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14430 total energy-change (2. order) :-0.6498352E+00 (-0.3124645E-01) number of electron 674.0000013 magnetization 5.5470995 augmentation part 200.2068897 magnetization 5.4296124 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.241175 electrons x Angstroem Tr[quadrupol] -14426.037337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001702 eV added-field ion interaction -16.420745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50809E+00 rms(broyden)= 0.50809E+00 rms(prec ) = 0.54431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 16.9452 2.0579 2.0579 2.3042 1.4840 1.4840 1.5891 1.5891 0.7208 0.7208 0.8757 0.8757 0.7399 0.7399 0.3211 0.3211 0.6454 0.5981 0.5981 0.5344 0.5344 0.3902 0.3902 0.3994 0.3459 0.3199 0.3199 0.1725 0.1725 0.2987 0.2697 0.1512 0.1589 0.1732 0.1767 0.1959 0.1878 0.2505 0.2328 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.22982466 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403114.33043345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06802700 PAW double counting = 61678.51501164 -60056.85478122 entropy T*S EENTRO = 0.00327593 eigenvalues EBANDS = -2396.25453154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75660807 eV energy without entropy = -413.75988400 energy(sigma->0) = -413.75770005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17125 total energy-change (2. order) :-0.3929918E+00 (-0.2125566E-01) number of electron 674.0000013 magnetization 4.4677617 augmentation part 200.1754994 magnetization 3.7360965 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.203666 electrons x Angstroem Tr[quadrupol] -14424.979479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001213 eV added-field ion interaction -13.259243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47312E+00 rms(broyden)= 0.47312E+00 rms(prec ) = 0.47547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0728 17.8591 2.5336 1.8509 1.8509 1.6409 1.6409 1.5924 1.5924 0.7434 0.7434 0.8638 0.8638 0.7583 0.7583 0.3009 0.3009 0.6589 0.5957 0.5957 0.5441 0.5441 0.4132 0.4132 0.2343 0.2343 0.3743 0.3590 0.1261 0.3117 0.3117 0.2977 0.2880 0.2503 0.2330 0.2367 0.1587 0.1960 0.1877 0.1743 0.1743 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.39181461 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403102.21715058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76522258 PAW double counting = 61748.16409744 -60126.92338592 entropy T*S EENTRO = 0.00633764 eigenvalues EBANDS = -2411.20353457 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14959988 eV energy without entropy = -414.15593752 energy(sigma->0) = -414.15171243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13480 total energy-change (2. order) :-0.5153722E+00 (-0.1230631E-01) number of electron 674.0000013 magnetization 3.4395754 augmentation part 200.1991568 magnetization 2.8934198 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.205109 electrons x Angstroem Tr[quadrupol] -14425.017010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001231 eV added-field ion interaction -12.741184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43196E+00 rms(broyden)= 0.43196E+00 rms(prec ) = 0.43427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 19.1487 2.5445 1.9219 1.9219 1.7370 1.7370 1.9320 1.4740 0.9189 0.9189 0.6347 0.6347 0.8700 0.8700 0.6575 0.6575 0.6589 0.2855 0.2855 0.5309 0.5309 0.4867 0.4867 0.3709 0.3709 0.3954 0.3450 0.3174 0.3174 0.2980 0.1434 0.1786 0.1786 0.1586 0.1733 0.1769 0.1961 0.1877 0.2547 0.2489 0.2339 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.90985597 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403096.81147994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38579645 PAW double counting = 61741.80470208 -60120.61632810 entropy T*S EENTRO = 0.00354624 eigenvalues EBANDS = -2417.20806374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.66497212 eV energy without entropy = -414.66851837 energy(sigma->0) = -414.66615420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13401 total energy-change (2. order) :-0.1671046E+00 (-0.4153287E-02) number of electron 674.0000013 magnetization 2.8987442 augmentation part 200.2145426 magnetization 2.5627044 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.223717 electrons x Angstroem Tr[quadrupol] -14425.141235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001464 eV added-field ion interaction -13.229609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42515E+00 rms(broyden)= 0.42515E+00 rms(prec ) = 0.42723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 19.6655 2.0685 2.0685 2.5581 2.0660 1.7485 1.7485 1.4095 0.9527 0.9527 0.8886 0.8886 0.5559 0.5559 0.3392 0.3392 0.6675 0.6675 0.6611 0.5586 0.5586 0.4567 0.4567 0.3658 0.3658 0.3890 0.3641 0.3641 0.3498 0.1214 0.2953 0.2953 0.1589 0.1742 0.1762 0.1954 0.1866 0.1875 0.2502 0.2502 0.2521 0.2317 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.42119742 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403094.19245187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.20743305 PAW double counting = 61735.60789177 -60114.44142904 entropy T*S EENTRO = 0.00136839 eigenvalues EBANDS = -2419.30308533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.83207668 eV energy without entropy = -414.83344507 energy(sigma->0) = -414.83253281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12536 total energy-change (2. order) :-0.1846207E+00 (-0.4608740E-02) number of electron 674.0000013 magnetization 1.9566182 augmentation part 200.2187172 magnetization 1.7517698 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.221772 electrons x Angstroem Tr[quadrupol] -14425.047940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001439 eV added-field ion interaction -13.114616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41652E+00 rms(broyden)= 0.41652E+00 rms(prec ) = 0.41859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 20.4446 2.3569 2.3569 2.4134 2.4134 1.7111 1.7111 1.2820 0.9968 0.9968 0.9556 0.9556 0.4460 0.4460 0.4489 0.4489 0.6988 0.6988 0.7203 0.5872 0.5872 0.4714 0.4714 0.4158 0.4158 0.4347 0.4158 0.1160 0.3525 0.3525 0.3114 0.3114 0.1590 0.2921 0.1746 0.1760 0.1837 0.1877 0.1957 0.2554 0.2308 0.2330 0.2330 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.53621643 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403089.70816903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07844564 PAW double counting = 61735.38621123 -60114.20060783 entropy T*S EENTRO = 0.00097261 eigenvalues EBANDS = -2423.97676536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01669738 eV energy without entropy = -415.01767000 energy(sigma->0) = -415.01702159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14745 total energy-change (2. order) :-0.4604463E+00 (-0.4165594E-01) number of electron 674.0000013 magnetization 1.4560451 augmentation part 200.2247451 magnetization 1.4657743 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.221621 electrons x Angstroem Tr[quadrupol] -14424.935415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction -12.444449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37837E+00 rms(broyden)= 0.37836E+00 rms(prec ) = 0.38051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9829 13.2757 2.0668 2.0668 2.4101 2.4101 1.2950 1.2950 1.0957 1.0957 0.9024 0.9024 0.9878 0.6941 0.6192 0.6192 0.2063 0.2063 0.5212 0.5212 0.5010 0.5010 0.5353 0.5131 0.3603 0.3603 0.1363 0.3041 0.3041 0.2897 0.2077 0.2077 0.1614 0.1760 0.1730 0.1984 0.2072 0.2706 0.2513 0.2307 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.20638458 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403083.67140796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82267676 PAW double counting = 61740.66197076 -60119.46476625 entropy T*S EENTRO = 0.00131812 eigenvalues EBANDS = -2430.90031865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47714372 eV energy without entropy = -415.47846184 energy(sigma->0) = -415.47758309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15823 total energy-change (2. order) :-0.1348646E+00 (-0.3241263E-01) number of electron 674.0000013 magnetization 0.2337009 augmentation part 200.2129046 magnetization 0.3397084 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.261514 electrons x Angstroem Tr[quadrupol] -14425.101257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002001 eV added-field ion interaction -14.684509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35263E+00 rms(broyden)= 0.35261E+00 rms(prec ) = 0.35358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 16.1021 2.1017 2.1017 2.2590 2.2590 1.4996 1.4996 1.0462 1.0462 0.9644 0.9644 0.9148 0.7502 0.7502 0.7034 0.6167 0.6167 0.1915 0.1915 0.4800 0.4800 0.5041 0.5041 0.3547 0.3547 0.1348 0.3395 0.1998 0.1998 0.3200 0.3018 0.2897 0.1618 0.1722 0.1757 0.1970 0.2075 0.2703 0.2531 0.2415 0.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.96576133 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403090.61721318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73330722 PAW double counting = 61755.73973457 -60134.55908778 entropy T*S EENTRO = 0.00188957 eigenvalues EBANDS = -2421.74339901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61200834 eV energy without entropy = -415.61389791 energy(sigma->0) = -415.61263820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14250 total energy-change (2. order) :-0.2047612E+00 (-0.1385585E-01) number of electron 674.0000013 magnetization -0.0640532 augmentation part 200.2311672 magnetization 0.2643862 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.280342 electrons x Angstroem Tr[quadrupol] -14425.494426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002299 eV added-field ion interaction -8.213859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26373E+00 rms(broyden)= 0.26372E+00 rms(prec ) = 0.26711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 16.5919 2.0292 2.0292 2.3600 2.1461 1.5328 1.5328 1.0724 1.0724 0.8500 0.8500 0.9333 0.7926 0.7926 0.6526 0.6526 0.6848 0.2694 0.2694 0.4933 0.4933 0.5048 0.5048 0.3594 0.3594 0.3519 0.1163 0.2071 0.2071 0.3006 0.3006 0.1581 0.1718 0.1718 0.1784 0.2790 0.1967 0.2128 0.2534 0.2534 0.2399 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.43611285 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403088.38755399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64580658 PAW double counting = 61753.05065083 -60131.88237988 entropy T*S EENTRO = 0.00441895 eigenvalues EBANDS = -2430.55082381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81676956 eV energy without entropy = -415.82118851 energy(sigma->0) = -415.81824254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12167 total energy-change (2. order) :-0.4391486E-01 (-0.2097444E-02) number of electron 674.0000013 magnetization 0.0970492 augmentation part 200.2361390 magnetization 0.4693017 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.270502 electrons x Angstroem Tr[quadrupol] -14425.448578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002141 eV added-field ion interaction -3.890185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21805E+00 rms(broyden)= 0.21805E+00 rms(prec ) = 0.22365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 16.5384 2.3942 1.9562 1.9562 2.1417 1.6097 1.6097 1.1185 1.1185 1.0020 0.8552 0.8552 0.6505 0.6505 0.6952 0.6952 0.6828 0.3562 0.3562 0.5358 0.5358 0.5063 0.5063 0.2939 0.2939 0.1195 0.3639 0.3639 0.3519 0.3194 0.3045 0.1601 0.1751 0.1751 0.1780 0.1958 0.2095 0.2864 0.2795 0.2380 0.2380 0.2410 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75994546 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403082.45097555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64799186 PAW double counting = 61753.80601159 -60132.63310291 entropy T*S EENTRO = 0.00503457 eigenvalues EBANDS = -2440.86258836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86068442 eV energy without entropy = -415.86571899 energy(sigma->0) = -415.86236261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13503 total energy-change (2. order) :-0.1041786E+00 (-0.2787172E-02) number of electron 674.0000013 magnetization 0.5069524 augmentation part 200.2378506 magnetization 0.8237809 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.197394 electrons x Angstroem Tr[quadrupol] -14424.534748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001140 eV added-field ion interaction -6.961441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16568E+00 rms(broyden)= 0.16568E+00 rms(prec ) = 0.18486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0416 16.4039 2.4824 1.9436 1.9436 1.9569 1.9569 1.8977 1.1575 1.1575 1.0377 0.7336 0.7336 0.9328 0.9328 0.7800 0.7800 0.6834 0.2581 0.2581 0.5810 0.5810 0.4294 0.4294 0.4970 0.4970 0.3714 0.3714 0.3701 0.1228 0.3261 0.3080 0.1606 0.1770 0.1770 0.1751 0.2093 0.1955 0.2927 0.2866 0.2509 0.2509 0.2499 0.2499 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.68969032 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403067.51530522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61622266 PAW double counting = 61757.57546922 -60136.38460178 entropy T*S EENTRO = 0.00429144 eigenvalues EBANDS = -2452.81762861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96486305 eV energy without entropy = -415.96915448 energy(sigma->0) = -415.96629352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15211 total energy-change (2. order) :-0.1845277E+00 (-0.5443382E-02) number of electron 674.0000013 magnetization 0.1947230 augmentation part 200.2407903 magnetization 0.3874621 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.090802 electrons x Angstroem Tr[quadrupol] -14423.171521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000241 eV added-field ion interaction -4.285943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11116E+00 rms(broyden)= 0.11115E+00 rms(prec ) = 0.14233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7933 4.3819 2.5988 2.5988 2.6794 1.3596 1.3596 1.4820 1.4820 1.1122 1.1122 0.7610 0.7610 0.7465 0.7465 0.6783 0.6783 0.2162 0.2162 0.5851 0.5337 0.5337 0.4523 0.4523 0.0921 0.3901 0.3901 0.3212 0.3212 0.1596 0.1740 0.1740 0.1913 0.2012 0.2945 0.2383 0.2383 0.2731 0.2517 0.2517 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.36608711 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403039.33526285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52695580 PAW double counting = 61757.00452515 -60135.74587575 entropy T*S EENTRO = 0.00232973 eigenvalues EBANDS = -2483.83514886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14939074 eV energy without entropy = -416.15172047 energy(sigma->0) = -416.15016732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12992 total energy-change (2. order) :-0.5343645E-01 (-0.1884676E-02) number of electron 674.0000013 magnetization -0.5783295 augmentation part 200.2412720 magnetization -0.3639472 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.070786 electrons x Angstroem Tr[quadrupol] -14422.698498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000147 eV added-field ion interaction -3.763563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10720E+00 rms(broyden)= 0.10720E+00 rms(prec ) = 0.14065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8110 5.1374 2.5769 2.5769 2.6431 1.3426 1.3426 1.4286 1.4286 1.3139 1.3139 0.8148 0.8148 0.7547 0.7547 0.6642 0.6642 0.2043 0.2043 0.6307 0.5856 0.4608 0.4608 0.5086 0.4380 0.4380 0.0937 0.3502 0.3249 0.1596 0.1739 0.1739 0.1914 0.2011 0.3077 0.2420 0.2420 0.2894 0.2627 0.2537 0.2421 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88856154 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403030.04622687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44990699 PAW double counting = 61755.71322714 -60134.41831256 entropy T*S EENTRO = 0.00254739 eigenvalues EBANDS = -2493.65952974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20282719 eV energy without entropy = -416.20537458 energy(sigma->0) = -416.20367632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13879 total energy-change (2. order) :-0.8961491E-01 (-0.2263750E-02) number of electron 674.0000013 magnetization -0.5695948 augmentation part 200.2494264 magnetization -0.2395406 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.069723 electrons x Angstroem Tr[quadrupol] -14422.165853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -3.915097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11715E+00 rms(broyden)= 0.11714E+00 rms(prec ) = 0.13519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8143 5.1203 2.6862 2.4317 2.4317 1.3797 1.3797 1.4322 1.4322 1.6863 1.6863 0.8100 0.8100 0.7630 0.7630 0.6379 0.6379 0.2174 0.2174 0.6535 0.5841 0.5421 0.5421 0.4333 0.4333 0.4393 0.0881 0.3621 0.3270 0.3270 0.1597 0.1746 0.1737 0.1889 0.2018 0.2525 0.2525 0.2880 0.2268 0.2687 0.2577 0.2577 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73703159 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403017.70775293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27499249 PAW double counting = 61751.63891119 -60130.32594468 entropy T*S EENTRO = 0.00328772 eigenvalues EBANDS = -2505.77996641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29244210 eV energy without entropy = -416.29572982 energy(sigma->0) = -416.29353801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12045 total energy-change (2. order) :-0.1365530E+00 (-0.4715685E-03) number of electron 674.0000013 magnetization -0.0641744 augmentation part 200.2468232 magnetization 0.2375366 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.078012 electrons x Angstroem Tr[quadrupol] -14421.743318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction -4.380538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10261E+00 rms(broyden)= 0.10261E+00 rms(prec ) = 0.10892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8226 5.1214 2.5155 2.5155 2.6520 2.1468 1.3941 1.3941 1.4615 1.4615 1.6052 0.7548 0.7548 0.7628 0.7628 0.6760 0.6760 0.6687 0.6687 0.2259 0.2259 0.5930 0.5406 0.5406 0.4209 0.4209 0.0872 0.3957 0.3399 0.1602 0.1747 0.1736 0.1891 0.2004 0.3012 0.3012 0.3097 0.2531 0.2531 0.2875 0.2259 0.2421 0.2605 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27155436 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403010.02844530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09889275 PAW double counting = 61749.94984211 -60128.62624092 entropy T*S EENTRO = 0.00270099 eigenvalues EBANDS = -2512.96429799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42899508 eV energy without entropy = -416.43169606 energy(sigma->0) = -416.42989541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12304 total energy-change (2. order) :-0.1484899E+00 (-0.6793305E-03) number of electron 674.0000013 magnetization 0.6839223 augmentation part 200.2385179 magnetization 0.8509433 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.065357 electrons x Angstroem Tr[quadrupol] -14421.246137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000125 eV added-field ion interaction -3.864894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95189E-01 rms(broyden)= 0.95187E-01 rms(prec ) = 0.10048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8428 4.9691 3.6052 2.6602 2.4324 2.4324 1.3921 1.3921 1.3758 1.3758 1.4754 0.7452 0.7452 0.8507 0.8507 0.7596 0.7596 0.6660 0.6660 0.6623 0.2223 0.2223 0.5725 0.5558 0.4206 0.4206 0.0875 0.4076 0.4076 0.3707 0.3558 0.1596 0.1740 0.1740 0.1882 0.1970 0.3007 0.2937 0.2508 0.2508 0.2220 0.2665 0.2536 0.2536 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78725154 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403001.69858328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95798300 PAW double counting = 61750.13256653 -60128.79190986 entropy T*S EENTRO = 0.00135462 eigenvalues EBANDS = -2521.83314645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57748497 eV energy without entropy = -416.57883959 energy(sigma->0) = -416.57793651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13379 total energy-change (2. order) :-0.1204017E-01 (-0.1623242E-02) number of electron 674.0000013 magnetization 0.5805131 augmentation part 200.2240262 magnetization 0.5491053 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.056671 electrons x Angstroem Tr[quadrupol] -14420.811854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -3.351265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85745E-01 rms(broyden)= 0.85740E-01 rms(prec ) = 0.92323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7935 4.2614 3.1746 2.3496 2.3496 1.1413 1.1413 1.3162 1.3162 1.3856 0.9854 0.9854 0.7330 0.7330 0.7814 0.7814 0.7398 0.7398 0.2127 0.2127 0.0491 0.4816 0.4816 0.5657 0.5342 0.5342 0.3682 0.1746 0.1746 0.1749 0.1781 0.2014 0.3135 0.3135 0.3082 0.2382 0.2501 0.2501 0.2754 0.2754 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30091209 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -402995.12486772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97819207 PAW double counting = 61748.50126806 -60127.14132884 entropy T*S EENTRO = 0.00072620 eigenvalues EBANDS = -2528.97142592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58952515 eV energy without entropy = -416.59025135 energy(sigma->0) = -416.58976721 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12110 total energy-change (2. order) :-0.2042535E-01 (-0.5761220E-03) number of electron 674.0000013 magnetization 0.4877928 augmentation part 200.2233416 magnetization 0.4484317 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.069895 electrons x Angstroem Tr[quadrupol] -14420.673211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000143 eV added-field ion interaction -4.133308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74674E-01 rms(broyden)= 0.74673E-01 rms(prec ) = 0.80886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8185 4.0262 4.0262 2.5683 2.5683 1.1966 1.1966 1.4732 1.3154 1.3154 1.0538 1.0538 0.7128 0.7128 0.7992 0.7992 0.7452 0.7452 0.1944 0.1944 0.0513 0.5756 0.5352 0.5352 0.4801 0.4801 0.4841 0.3537 0.1731 0.1731 0.1747 0.1793 0.3063 0.3063 0.3168 0.1956 0.2601 0.2601 0.2381 0.2476 0.2718 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.51881951 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -402992.81925529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93101454 PAW double counting = 61742.34144110 -60120.96745036 entropy T*S EENTRO = 0.00072283 eigenvalues EBANDS = -2530.48224175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60995050 eV energy without entropy = -416.61067332 energy(sigma->0) = -416.61019144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11908 total energy-change (2. order) :-0.5163107E-01 (-0.5700539E-03) number of electron 674.0000013 magnetization 0.2560910 augmentation part 200.2174524 magnetization 0.2184831 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.101438 electrons x Angstroem Tr[quadrupol] -14420.799466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000301 eV added-field ion interaction -5.998577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58353E-01 rms(broyden)= 0.58352E-01 rms(prec ) = 0.64903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8430 4.4324 4.0922 2.9432 2.9432 1.8192 1.1815 1.1815 1.2205 1.2205 1.0321 1.0321 0.7334 0.7334 0.7808 0.7808 0.7453 0.7453 0.6325 0.6325 0.1908 0.1908 0.0488 0.4613 0.4613 0.5431 0.4838 0.4339 0.3517 0.1734 0.1734 0.1773 0.1742 0.1932 0.3096 0.3096 0.3173 0.2727 0.2577 0.2577 0.2363 0.2472 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.65339303 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -402997.45621160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85158902 PAW double counting = 61740.18115976 -60118.80905378 entropy T*S EENTRO = 0.00081949 eigenvalues EBANDS = -2523.95027642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66158157 eV energy without entropy = -416.66240106 energy(sigma->0) = -416.66185473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11707 total energy-change (2. order) :-0.4580454E-01 (-0.3648944E-03) number of electron 674.0000013 magnetization 0.1008619 augmentation part 200.2133081 magnetization 0.1033311 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.134323 electrons x Angstroem Tr[quadrupol] -14420.993254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000528 eV added-field ion interaction -7.943274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44842E-01 rms(broyden)= 0.44839E-01 rms(prec ) = 0.52085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8651 4.6188 4.6188 3.0108 3.0108 2.1669 1.1840 1.1840 1.1833 1.1833 1.1306 1.1306 0.7371 0.7371 0.7972 0.7972 0.7495 0.7495 0.1915 0.1915 0.0486 0.6389 0.6389 0.4744 0.4744 0.5509 0.5509 0.4870 0.3520 0.1740 0.1740 0.1766 0.1738 0.1912 0.3229 0.3106 0.3106 0.2226 0.2629 0.2629 0.2702 0.2702 0.2370 0.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.70846873 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403003.38141713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77387812 PAW double counting = 61739.89571745 -60118.52761485 entropy T*S EENTRO = 0.00072165 eigenvalues EBANDS = -2516.04413900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70738611 eV energy without entropy = -416.70810776 energy(sigma->0) = -416.70762666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.4283310E-01 (-0.2465358E-03) number of electron 674.0000013 magnetization 0.2010837 augmentation part 200.2073259 magnetization 0.2306436 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.163074 electrons x Angstroem Tr[quadrupol] -14421.164574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction -9.643469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35988E-01 rms(broyden)= 0.35985E-01 rms(prec ) = 0.43426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8873 5.3153 5.3153 2.9474 2.9474 2.0155 1.2043 1.2043 1.2200 1.2200 1.1837 1.1837 0.7393 0.7393 0.8180 0.8180 0.7546 0.7546 0.6229 0.6229 0.1952 0.1952 0.5955 0.5955 0.4808 0.4808 0.0449 0.5232 0.4005 0.3506 0.1813 0.1738 0.1738 0.1741 0.1724 0.2043 0.3101 0.3101 0.3067 0.2368 0.2580 0.2580 0.2524 0.2696 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.00802437 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403009.03854116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71189569 PAW double counting = 61740.46115862 -60119.09178676 entropy T*S EENTRO = 0.00076165 eigenvalues EBANDS = -2508.66873053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75021921 eV energy without entropy = -416.75098086 energy(sigma->0) = -416.75047309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11606 total energy-change (2. order) :-0.3889888E-01 (-0.1978873E-03) number of electron 674.0000013 magnetization 0.2571485 augmentation part 200.1992171 magnetization 0.2618590 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.186454 electrons x Angstroem Tr[quadrupol] -14421.287228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction -11.026064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35301E-01 rms(broyden)= 0.35300E-01 rms(prec ) = 0.43647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 6.5511 6.5511 2.0970 1.7439 1.7439 1.3140 1.3140 1.3236 1.2302 1.2302 0.8380 0.8380 0.8113 0.8113 0.7689 0.7689 0.6576 0.6209 0.6209 0.1860 0.1860 0.0223 0.4940 0.4940 0.4029 0.3497 0.3497 0.1717 0.1748 0.1748 0.1852 0.1982 0.3106 0.2683 0.2683 0.2850 0.2638 0.2490 0.2490 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.62518992 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403014.19168736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67230504 PAW double counting = 61741.64037760 -60120.26577402 entropy T*S EENTRO = 0.00068688 eigenvalues EBANDS = -2502.13721507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78911809 eV energy without entropy = -416.78980497 energy(sigma->0) = -416.78934705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.4184356E-01 (-0.1749429E-03) number of electron 674.0000013 magnetization 0.1504742 augmentation part 200.1945259 magnetization 0.1340506 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.205079 electrons x Angstroem Tr[quadrupol] -14421.406759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001230 eV added-field ion interaction -12.127484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37244E-01 rms(broyden)= 0.37244E-01 rms(prec ) = 0.42033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 6.9681 6.9681 2.7184 1.7435 1.7435 1.3020 1.3020 1.3060 1.1349 1.1349 0.8396 0.8396 1.0330 0.8201 0.8201 0.7687 0.1857 0.1857 0.0217 0.6875 0.6144 0.6144 0.5381 0.5381 0.4039 0.3865 0.1703 0.1750 0.1767 0.1823 0.1885 0.3452 0.2769 0.2769 0.3027 0.2934 0.2934 0.2483 0.2483 0.2526 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.52355641 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403018.45529295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62998759 PAW double counting = 61741.23504652 -60119.85909942 entropy T*S EENTRO = 0.00072459 eigenvalues EBANDS = -2496.77288331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83096165 eV energy without entropy = -416.83168625 energy(sigma->0) = -416.83120318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11057 total energy-change (2. order) :-0.3972402E-01 (-0.5489259E-04) number of electron 674.0000013 magnetization 0.0278050 augmentation part 200.1941550 magnetization 0.0243202 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.219603 electrons x Angstroem Tr[quadrupol] -14421.502556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001411 eV added-field ion interaction -13.641525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30691E-01 rms(broyden)= 0.30691E-01 rms(prec ) = 0.32810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 7.3755 7.3755 3.0564 1.8734 1.8734 1.2847 1.2847 1.3481 1.2273 1.1149 1.1149 0.8213 0.8213 0.8130 0.8130 0.6260 0.6260 0.6843 0.6647 0.6647 0.6081 0.1875 0.1875 0.0241 0.4144 0.4144 0.3534 0.1691 0.1751 0.1768 0.1797 0.1823 0.3303 0.3218 0.2851 0.2725 0.2725 0.2641 0.2641 0.2425 0.2526 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.00933499 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403021.88259834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58683702 PAW double counting = 61740.65974092 -60119.28691936 entropy T*S EENTRO = 0.00078375 eigenvalues EBANDS = -2491.82486357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87068567 eV energy without entropy = -416.87146942 energy(sigma->0) = -416.87094692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11596 total energy-change (2. order) :-0.3508281E-01 (-0.8882827E-04) number of electron 674.0000013 magnetization 0.0604749 augmentation part 200.1944989 magnetization 0.0742150 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.231284 electrons x Angstroem Tr[quadrupol] -14421.522257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001565 eV added-field ion interaction -15.747310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21068E-01 rms(broyden)= 0.21068E-01 rms(prec ) = 0.23047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0082 7.8184 7.8184 3.2151 1.9523 1.9523 1.6793 1.2811 1.2811 1.1341 1.1341 1.1724 0.7947 0.7947 0.8296 0.8296 0.7881 0.6821 0.6034 0.6034 0.6251 0.6251 0.2008 0.2008 0.5603 0.0289 0.4199 0.3957 0.1685 0.1741 0.1776 0.1776 0.1810 0.3420 0.2671 0.2671 0.3158 0.3086 0.2870 0.2517 0.2517 0.2447 0.2634 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.90339600 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403024.21871494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54890299 PAW double counting = 61740.09219397 -60118.71941858 entropy T*S EENTRO = 0.00086597 eigenvalues EBANDS = -2487.37999280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90576848 eV energy without entropy = -416.90663444 energy(sigma->0) = -416.90605713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11516 total energy-change (2. order) :-0.3257559E-01 (-0.6796143E-04) number of electron 674.0000013 magnetization -0.0473930 augmentation part 200.1941349 magnetization -0.0486742 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.238513 electrons x Angstroem Tr[quadrupol] -14421.283547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001664 eV added-field ion interaction -21.220862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17031E-01 rms(broyden)= 0.17031E-01 rms(prec ) = 0.19378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0178 9.2378 6.7921 3.2698 2.0758 2.0758 1.6850 1.2989 1.2989 1.1742 1.1742 1.1989 0.7855 0.7855 0.8172 0.8172 0.7770 0.7770 0.7863 0.6742 0.5812 0.5812 0.2065 0.2065 0.5562 0.0312 0.4253 0.4253 0.3528 0.3528 0.1685 0.1737 0.1775 0.1775 0.1804 0.3084 0.2751 0.2751 0.2837 0.2837 0.2479 0.2479 0.2449 0.2553 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.42974457 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403024.97319313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52026036 PAW double counting = 61740.07645112 -60118.70058642 entropy T*S EENTRO = 0.00083007 eigenvalues EBANDS = -2481.15884957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93834407 eV energy without entropy = -416.93917413 energy(sigma->0) = -416.93862076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.1832416E-01 (-0.5148036E-04) number of electron 674.0000013 magnetization -0.0311030 augmentation part 200.1949609 magnetization -0.0151224 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.249112 electrons x Angstroem Tr[quadrupol] -14421.238215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001815 eV added-field ion interaction -24.393677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13396E-01 rms(broyden)= 0.13395E-01 rms(prec ) = 0.15951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9064 8.4716 2.8405 2.0831 2.0831 2.0486 1.0864 1.0864 1.3123 1.3123 1.2116 0.9975 0.7782 0.7782 0.8260 0.8260 0.7392 0.7392 0.7390 0.5923 0.5923 0.0416 0.1973 0.1973 0.4626 0.3999 0.3624 0.1676 0.1718 0.1774 0.1839 0.3396 0.3126 0.3002 0.2444 0.2567 0.2567 0.2855 0.2679 0.2770 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.25677835 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403026.90366630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49473080 PAW double counting = 61739.54624723 -60118.17236233 entropy T*S EENTRO = 0.00090731 eigenvalues EBANDS = -2476.04630222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95666823 eV energy without entropy = -416.95757554 energy(sigma->0) = -416.95697067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9740 total energy-change (2. order) :-0.3623301E-02 (-0.1186416E-04) number of electron 674.0000013 magnetization -0.0322056 augmentation part 200.1926902 magnetization -0.0189293 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.258745 electrons x Angstroem Tr[quadrupol] -14421.232602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001959 eV added-field ion interaction -26.108999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13659E-01 rms(broyden)= 0.13658E-01 rms(prec ) = 0.16406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 9.2191 3.1311 2.2019 2.2019 2.0010 1.0902 1.0902 1.3154 1.3154 1.2583 0.9181 0.9181 0.8875 0.8875 0.6724 0.6724 0.7618 0.7618 0.5942 0.5942 0.5281 0.5281 0.0363 0.2075 0.2075 0.3993 0.3612 0.1682 0.1852 0.1770 0.1742 0.3262 0.2086 0.3101 0.2959 0.2837 0.2770 0.2598 0.2598 0.2438 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.54131295 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403028.76523575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48952421 PAW double counting = 61739.35977279 -60117.98217536 entropy T*S EENTRO = 0.00079779 eigenvalues EBANDS = -2472.47128708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96029153 eV energy without entropy = -416.96108932 energy(sigma->0) = -416.96055746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9524 total energy-change (2. order) :-0.4299535E-02 (-0.1092969E-04) number of electron 674.0000013 magnetization -0.0268571 augmentation part 200.1915478 magnetization -0.0154855 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.265027 electrons x Angstroem Tr[quadrupol] -14421.354534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002055 eV added-field ion interaction -25.161367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11659E-01 rms(broyden)= 0.11659E-01 rms(prec ) = 0.13664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 9.5749 3.3497 2.4885 2.4885 1.9841 1.0918 1.0918 1.2693 1.2693 1.2533 1.0449 1.0449 0.8645 0.8645 0.6609 0.6609 0.7749 0.7749 0.5997 0.5997 0.6076 0.0360 0.5360 0.2156 0.2156 0.4017 0.1683 0.1711 0.1773 0.1863 0.1863 0.3583 0.3268 0.2438 0.2493 0.2607 0.2607 0.3079 0.3079 0.2922 0.2922 0.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.48884884 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403030.41210216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48328161 PAW double counting = 61738.92271772 -60117.54403705 entropy T*S EENTRO = 0.00083547 eigenvalues EBANDS = -2471.77113440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96459107 eV energy without entropy = -416.96542653 energy(sigma->0) = -416.96486955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8482 total energy-change (2. order) :-0.1232553E-02 (-0.7338694E-05) number of electron 674.0000013 magnetization -0.0328090 augmentation part 200.1902674 magnetization -0.0230080 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.271313 electrons x Angstroem Tr[quadrupol] -14421.434495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002153 eV added-field ion interaction -24.948688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11118E-01 rms(broyden)= 0.11118E-01 rms(prec ) = 0.12944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 9.6292 3.4103 2.6583 2.6583 1.9893 1.0929 1.0929 1.2603 1.2603 1.2911 1.0909 1.0909 0.8780 0.8780 0.6611 0.6611 0.7525 0.7525 0.7135 0.6082 0.6082 0.0352 0.5160 0.2151 0.2151 0.4083 0.3669 0.1682 0.1725 0.1725 0.1864 0.1864 0.3315 0.3268 0.3157 0.3025 0.2263 0.2919 0.2600 0.2600 0.2449 0.2506 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.70142962 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403031.95925763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48038026 PAW double counting = 61738.51503234 -60117.13539470 entropy T*S EENTRO = 0.00082640 eigenvalues EBANDS = -2470.43583883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96582362 eV energy without entropy = -416.96665002 energy(sigma->0) = -416.96609909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7665 total energy-change (2. order) :-0.1576059E-03 (-0.3595487E-05) number of electron 674.0000013 magnetization -0.0343297 augmentation part 200.1893685 magnetization -0.0234733 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.276628 electrons x Angstroem Tr[quadrupol] -14421.474319 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002239 eV added-field ion interaction -25.437432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10082E-01 rms(broyden)= 0.10082E-01 rms(prec ) = 0.11819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9513 9.8395 3.4718 2.8057 2.8057 2.0085 1.1009 1.1009 1.2863 1.2863 1.3380 1.0325 0.9541 0.9541 0.6929 0.6929 0.8731 0.7910 0.7910 0.6890 0.6513 0.6140 0.0343 0.5184 0.1740 0.1740 0.3863 0.3863 0.4098 0.3631 0.1648 0.1682 0.1761 0.1761 0.1837 0.3283 0.3111 0.3034 0.2881 0.2762 0.2598 0.2598 0.2416 0.2492 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.21260001 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403033.36671753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47917498 PAW double counting = 61738.31574022 -60116.93570768 entropy T*S EENTRO = 0.00083195 eigenvalues EBANDS = -2468.53890210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96598122 eV energy without entropy = -416.96681317 energy(sigma->0) = -416.96625854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6926 total energy-change (2. order) : 0.5817909E-04 (-0.2102287E-05) number of electron 674.0000013 magnetization -0.0245607 augmentation part 200.1885976 magnetization -0.0136413 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.280356 electrons x Angstroem Tr[quadrupol] -14421.503600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002299 eV added-field ion interaction -25.780233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92946E-02 rms(broyden)= 0.92944E-02 rms(prec ) = 0.10871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9056 9.2406 3.3963 2.2575 1.6260 1.6260 0.9971 0.9971 1.2507 1.1919 1.1919 0.9841 0.9841 0.8067 0.8067 0.7332 0.0352 0.5881 0.5881 0.6288 0.6160 0.5359 0.5359 0.3848 0.1816 0.1816 0.1812 0.1673 0.1666 0.1734 0.2391 0.2841 0.2841 0.2530 0.2618 0.2726 0.2726 0.3414 0.3375 0.3125 0.3125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.86973830 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403034.40163763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47852117 PAW double counting = 61738.18054533 -60116.80022187 entropy T*S EENTRO = 0.00083112 eigenvalues EBANDS = -2467.16069839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96592305 eV energy without entropy = -416.96675417 energy(sigma->0) = -416.96620009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9033 total energy-change (2. order) : 0.1307587E-02 (-0.1480721E-04) number of electron 674.0000013 magnetization -0.0204680 augmentation part 200.1865817 magnetization -0.0120983 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.290282 electrons x Angstroem Tr[quadrupol] -14421.684642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002465 eV added-field ion interaction -24.960809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95206E-02 rms(broyden)= 0.95203E-02 rms(prec ) = 0.10329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 9.3172 3.4096 2.3013 1.6275 1.6275 0.9730 0.9730 1.2502 1.1996 1.1996 0.9946 0.9946 0.8136 0.8136 0.7200 0.6079 0.6079 0.0376 0.6463 0.6130 0.5441 0.5441 0.3103 0.3103 0.3817 0.1668 0.1674 0.1740 0.1734 0.1925 0.3424 0.3424 0.3371 0.3102 0.2709 0.2709 0.2752 0.2752 0.2606 0.2552 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.68899652 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403037.56150469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48015448 PAW double counting = 61737.51531091 -60116.13408031 entropy T*S EENTRO = 0.00082506 eigenvalues EBANDS = -2464.82131633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96461546 eV energy without entropy = -416.96544051 energy(sigma->0) = -416.96489048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6658 total energy-change (2. order) : 0.4467540E-04 (-0.1081164E-05) number of electron 674.0000013 magnetization -0.0184414 augmentation part 200.1862315 magnetization -0.0111537 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.292339 electrons x Angstroem Tr[quadrupol] -14421.749479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002500 eV added-field ion interaction -24.265407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89248E-02 rms(broyden)= 0.89247E-02 rms(prec ) = 0.97044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 9.5185 3.4143 2.3553 1.6221 1.6221 0.9210 0.9210 1.2654 1.2095 1.2095 1.0130 1.0130 0.7952 0.7952 0.6858 0.6858 0.7143 0.4038 0.4038 0.0393 0.6451 0.5796 0.5414 0.5414 0.1734 0.1734 0.1667 0.1674 0.1914 0.3776 0.3427 0.3427 0.3369 0.3115 0.2914 0.2440 0.2589 0.2589 0.2552 0.2837 0.2714 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.38436322 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403038.24434678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48001977 PAW double counting = 61737.28135004 -60115.89972622 entropy T*S EENTRO = 0.00083897 eigenvalues EBANDS = -2464.83406871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96457078 eV energy without entropy = -416.96540976 energy(sigma->0) = -416.96485044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6951 total energy-change (2. order) :-0.2674926E-03 (-0.2049093E-05) number of electron 674.0000013 magnetization -0.0146081 augmentation part 200.1855504 magnetization -0.0080087 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.296069 electrons x Angstroem Tr[quadrupol] -14421.776249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002564 eV added-field ion interaction -24.575051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82095E-02 rms(broyden)= 0.82093E-02 rms(prec ) = 0.90349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 9.5354 3.7960 2.4398 1.6461 1.6461 0.8783 0.8783 1.3067 1.1818 1.1818 1.0223 1.0223 0.7730 0.7730 0.8870 0.8422 0.7037 0.5116 0.5116 0.6480 0.0046 0.5723 0.5554 0.4333 0.3906 0.3906 0.1656 0.1679 0.1734 0.1734 0.1941 0.3488 0.3394 0.3394 0.3115 0.2296 0.2518 0.2558 0.2558 0.2826 0.2702 0.2702 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.07465501 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403039.17506734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47874118 PAW double counting = 61737.10205673 -60115.72038871 entropy T*S EENTRO = 0.00082470 eigenvalues EBANDS = -2463.59265878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96483828 eV energy without entropy = -416.96566298 energy(sigma->0) = -416.96511318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6947 total energy-change (2. order) : 0.1351438E-03 (-0.2454664E-05) number of electron 674.0000013 magnetization -0.0142666 augmentation part 200.1846890 magnetization -0.0091115 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.300975 electrons x Angstroem Tr[quadrupol] -14421.813572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002650 eV added-field ion interaction -24.982266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72829E-02 rms(broyden)= 0.72827E-02 rms(prec ) = 0.81367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9150 9.6233 4.0611 2.5195 1.7848 1.7848 0.9175 0.9175 1.3877 1.1469 1.1469 1.0567 1.0567 1.0490 0.8059 0.8059 0.7874 0.7239 0.0045 0.5199 0.5199 0.6368 0.5864 0.5410 0.4175 0.4175 0.3912 0.3912 0.1655 0.1675 0.1736 0.1736 0.1998 0.1917 0.3485 0.3406 0.3352 0.3113 0.2455 0.2666 0.2666 0.2756 0.2719 0.2671 0.2582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.66735444 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403040.43506115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47798441 PAW double counting = 61736.80293099 -60115.42096495 entropy T*S EENTRO = 0.00081604 eigenvalues EBANDS = -2461.92476183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96470313 eV energy without entropy = -416.96551917 energy(sigma->0) = -416.96497514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7594 total energy-change (2. order) : 0.1087361E-03 (-0.4148295E-05) number of electron 674.0000013 magnetization -0.0125422 augmentation part 200.1835837 magnetization -0.0082192 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.307256 electrons x Angstroem Tr[quadrupol] -14421.868634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002762 eV added-field ion interaction -25.503648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57025E-02 rms(broyden)= 0.57021E-02 rms(prec ) = 0.63493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 9.1148 4.0540 2.4655 1.8148 1.3660 1.3660 1.2773 1.0822 1.0822 0.9024 0.9024 0.9980 0.9980 0.7792 0.7134 0.6253 0.5444 0.5444 0.5432 0.5432 0.0523 0.3880 0.3880 0.3861 0.1654 0.1675 0.1782 0.1782 0.2022 0.3542 0.3425 0.3193 0.2661 0.2661 0.2455 0.2596 0.2738 0.2738 0.2984 0.2984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.14586147 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403042.17914743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47691388 PAW double counting = 61736.43542284 -60115.05333519 entropy T*S EENTRO = 0.00081062 eigenvalues EBANDS = -2459.65811952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96459440 eV energy without entropy = -416.96540502 energy(sigma->0) = -416.96486460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7826 total energy-change (2. order) :-0.1471849E-03 (-0.5019275E-05) number of electron 674.0000013 magnetization -0.0076799 augmentation part 200.1824102 magnetization -0.0043528 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.312491 electrons x Angstroem Tr[quadrupol] -14422.499973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002857 eV added-field ion interaction -14.749898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37786E-02 rms(broyden)= 0.37779E-02 rms(prec ) = 0.41818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 9.5081 4.0677 2.5873 1.8172 1.4362 1.4362 1.2756 1.1327 1.1327 0.9044 0.9044 0.9765 0.9765 0.7926 0.7222 0.6365 0.6365 0.6230 0.5902 0.0576 0.4632 0.3874 0.3874 0.4272 0.3879 0.1653 0.1677 0.1771 0.1816 0.1816 0.3509 0.3272 0.2678 0.2678 0.2460 0.3063 0.2967 0.2596 0.2733 0.2733 0.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.89951590 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403044.04338225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47536651 PAW double counting = 61736.02344957 -60114.64114022 entropy T*S EENTRO = 0.00081969 eigenvalues EBANDS = -2468.54636970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96474158 eV energy without entropy = -416.96556127 energy(sigma->0) = -416.96501481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6769 total energy-change (2. order) :-0.5024736E-03 (-0.1031238E-05) number of electron 674.0000013 magnetization -0.0028414 augmentation part 200.1820937 magnetization -0.0003723 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.314332 electrons x Angstroem Tr[quadrupol] -14422.752191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002891 eV added-field ion interaction -10.147580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33484E-02 rms(broyden)= 0.33481E-02 rms(prec ) = 0.36236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 9.8919 4.1434 2.7971 1.8510 1.5374 1.3106 1.3106 1.2868 0.9010 0.9010 1.0640 1.0370 0.9465 0.9465 0.7299 0.7299 0.6606 0.6171 0.6171 0.0620 0.4703 0.4703 0.3943 0.3943 0.3932 0.1638 0.1671 0.1717 0.1774 0.1856 0.3550 0.2645 0.2645 0.2468 0.2468 0.3097 0.3097 0.3104 0.2616 0.2778 0.2778 0.2930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.50180063 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403044.33792952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47424092 PAW double counting = 61735.92220933 -60114.53959247 entropy T*S EENTRO = 0.00082391 eigenvalues EBANDS = -2472.85379577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96524405 eV energy without entropy = -416.96606796 energy(sigma->0) = -416.96551869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5897 total energy-change (2. order) :-0.3353990E-03 (-0.5183614E-06) number of electron 674.0000013 magnetization -0.0005823 augmentation part 200.1820284 magnetization 0.0009368 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.315182 electrons x Angstroem Tr[quadrupol] -14422.801724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002906 eV added-field ion interaction -9.234642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33833E-02 rms(broyden)= 0.33831E-02 rms(prec ) = 0.37741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9608 9.9300 4.6005 2.8556 2.0429 1.5595 1.3851 1.3851 1.2978 0.8967 0.8967 1.1038 1.0590 1.0140 1.0140 0.5945 0.5945 0.7391 0.7391 0.0386 0.6535 0.5635 0.5635 0.4025 0.4025 0.3594 0.3594 0.1646 0.1674 0.1720 0.1757 0.1951 0.1885 0.3509 0.3509 0.2674 0.2674 0.3112 0.3004 0.2890 0.2890 0.2670 0.2595 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.41472293 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403044.32845514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47351538 PAW double counting = 61735.84030871 -60114.45738631 entropy T*S EENTRO = 0.00082141 eigenvalues EBANDS = -2473.77610536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96557945 eV energy without entropy = -416.96640087 energy(sigma->0) = -416.96585326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6164 total energy-change (2. order) :-0.3882186E-04 (-0.7844952E-06) number of electron 674.0000013 magnetization 0.0000452 augmentation part 200.1816162 magnetization 0.0007522 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.318375 electrons x Angstroem Tr[quadrupol] -14422.780060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002965 eV added-field ion interaction -10.278113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31301E-02 rms(broyden)= 0.31299E-02 rms(prec ) = 0.37468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9734 10.1118 4.9555 2.9903 2.0839 1.5075 1.5075 1.5211 1.3092 0.8870 0.8870 1.1322 1.0459 1.0174 1.0174 0.6315 0.6315 0.8115 0.7573 0.6640 0.0291 0.5651 0.5651 0.4016 0.4016 0.4168 0.4168 0.1648 0.1673 0.1726 0.1792 0.1792 0.3653 0.3653 0.1872 0.2638 0.2638 0.3090 0.3090 0.3099 0.2916 0.2467 0.2687 0.2612 0.2591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.37119268 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403044.88572919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47272233 PAW double counting = 61735.66200080 -60114.27868877 entropy T*S EENTRO = 0.00081014 eigenvalues EBANDS = -2472.17492518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96561828 eV energy without entropy = -416.96642841 energy(sigma->0) = -416.96588832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5697 total energy-change (2. order) :-0.3443783E-05 (-0.6863559E-06) number of electron 674.0000013 magnetization 0.0000452 augmentation part 200.1816162 magnetization 0.0007522 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.320867 electrons x Angstroem Tr[quadrupol] -14422.660167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003012 eV added-field ion interaction -13.230585 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.41867358 Ewald energy TEWEN = 353078.91636561 -Hartree energ DENC = -403045.45678182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47216655 PAW double counting = 61735.50952120 -60114.12600216 entropy T*S EENTRO = 0.00081200 eigenvalues EBANDS = -2468.65100999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96562172 eV energy without entropy = -416.96643372 energy(sigma->0) = -416.96589239 -------------------------------------------------------------------------------------------------------- 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 -73.7322 2 -73.7251 3 -73.7364 4 -73.7223 5 -73.7323 6 -73.7185 7 -73.7304 8 -73.7232 9 -73.7296 10 -73.7273 11 -73.7317 12 -73.7302 13 -73.7250 14 -73.7213 15 -73.7296 16 -73.7238 17 -74.2524 18 -74.2489 19 -74.2503 20 -74.2438 21 -74.2410 22 -74.2466 23 -74.2393 24 -74.2511 25 -74.2509 26 -74.2489 27 -74.2414 28 -74.2474 29 -74.2511 30 -74.2567 31 -74.2390 32 -74.2628 33 -74.2913 34 -74.2429 35 -74.2809 36 -74.2591 37 -74.2397 38 -74.2503 39 -74.2451 40 -74.2546 41 -74.2471 42 -74.2528 43 -74.2482 44 -74.2413 45 -74.2320 46 -74.2511 47 -74.2702 48 -74.2405 49 -73.9202 50 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-3.0814 1.00000 184 -3.0780 1.00000 185 -3.0758 1.00000 186 -3.0751 1.00000 187 -3.0717 1.00000 188 -3.0707 1.00000 189 -3.0677 1.00000 190 -3.0662 1.00000 191 -3.0626 1.00000 192 -3.0618 1.00000 193 -3.0590 1.00000 194 -3.0526 1.00000 195 -3.0185 1.00000 196 -2.9548 1.00000 197 -2.9467 1.00000 198 -2.9445 1.00000 199 -2.9387 1.00000 200 -2.9366 1.00000 201 -2.9269 1.00000 202 -2.9094 1.00000 203 -2.8991 1.00000 204 -2.8932 1.00000 205 -2.8777 1.00000 206 -2.8687 1.00000 207 -2.8671 1.00000 208 -2.8155 1.00000 209 -2.7994 1.00000 210 -2.7893 1.00000 211 -2.7863 1.00000 212 -2.7742 1.00000 213 -2.7650 1.00000 214 -2.7571 1.00000 215 -2.7549 1.00000 216 -2.7455 1.00000 217 -2.6100 1.00000 218 -2.4861 1.00000 219 -2.3820 1.00000 220 -2.3776 1.00000 221 -2.3767 1.00000 222 -2.3713 1.00000 223 -2.3676 1.00000 224 -2.3626 1.00000 225 -2.3154 1.00000 226 -2.3121 1.00000 227 -2.3087 1.00000 228 -2.3078 1.00000 229 -2.3007 1.00000 230 -2.2982 1.00000 231 -2.2569 1.00000 232 -2.2510 1.00000 233 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-.268E+01 0.389E-02 0.702E-02 0.354E-01 ----------------------------------------------------------------------------------------------- -.404E+02 0.823E+01 -.886E+01 0.171E-12 -.142E-12 0.184E-10 0.404E+02 -.819E+01 0.123E+02 0.259E-02 -.354E-01 -.345E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01665 6.37245 0.01926 -0.002480 -0.000393 0.004802 9.63155 8.77099 0.01476 -0.001609 0.004613 -0.006109 8.24691 6.37236 0.02168 0.002673 0.005337 0.004122 6.86025 8.77232 0.01711 -0.002581 0.000976 0.004317 12.40420 3.96958 0.02142 0.000184 0.000409 0.002656 11.01843 1.57035 0.02105 0.004133 -0.002226 0.021402 9.63233 3.97112 0.01817 0.002310 0.001448 0.012312 2.70252 1.57247 0.01985 0.009383 0.004010 0.007005 15.17542 8.77250 0.02147 -0.001953 0.001092 -0.001119 13.78806 6.37192 0.02007 -0.006648 -0.000241 -0.005133 12.40291 8.77135 0.01845 -0.000728 -0.001485 0.000234 5.47477 6.37202 0.02179 -0.000685 0.005740 -0.007186 8.24655 1.56938 0.02015 0.000662 -0.003807 0.013957 6.86073 3.97065 0.02123 0.000965 -0.002324 -0.011728 5.47371 1.56990 0.02180 -0.007230 -0.002954 0.011246 4.08780 3.97034 0.02046 -0.003679 -0.003979 0.010074 12.40291 7.16819 2.31514 -0.004627 0.000069 -0.019902 11.01876 4.76856 2.31417 -0.006777 0.001713 -0.011175 9.63223 7.16984 2.31933 0.006362 0.000018 -0.023946 13.79287 4.76757 2.32018 -0.007306 -0.002670 -0.029149 11.01698 9.56970 2.31506 0.005944 -0.002708 -0.015653 4.09208 2.37319 2.32528 0.020466 -0.001982 0.016300 8.24807 9.57227 2.30999 0.008340 -0.002334 -0.014024 12.41288 2.37303 2.32487 0.000601 -0.011779 -0.023625 8.24491 4.76940 2.31703 0.017765 -0.016230 -0.032822 6.86126 7.16831 2.31731 0.008750 0.004076 -0.047110 5.47387 4.76828 2.31747 0.012402 -0.007243 -0.051472 15.17508 7.16562 2.31474 -0.007890 0.008220 -0.042403 9.63293 2.36946 2.31696 0.000037 -0.001446 -0.014654 13.78880 9.57072 2.31763 -0.006219 0.002693 -0.014199 6.85658 2.37102 2.31808 0.015016 -0.006341 -0.017208 16.56273 9.56836 2.31788 -0.000565 0.018745 -0.024015 5.47702 3.16696 4.58361 0.022409 0.011436 -0.002856 4.08866 5.56628 4.56797 0.000255 -0.000663 -0.054241 2.71417 3.16717 4.59580 -0.006912 -0.002691 -0.026627 12.39880 5.56128 4.56885 -0.004685 0.001033 -0.023098 6.86334 0.76640 4.57658 -0.017163 -0.004436 -0.010339 11.01847 7.96512 4.57179 0.004292 0.004146 -0.018178 4.08850 0.76110 4.57239 -0.002269 0.000597 -0.007024 13.79074 7.97044 4.56618 0.003313 0.009425 -0.026685 9.63059 5.56029 4.57848 0.018642 0.002238 -0.043982 8.25061 3.15851 4.56951 0.016352 -0.016826 -0.050447 6.86826 5.56503 4.56758 0.010436 0.035570 -0.102531 11.02014 3.16154 4.57183 0.026574 -0.018910 -0.041772 8.24505 7.96641 4.57093 -0.000684 0.033988 -0.051922 1.31685 0.76591 4.57112 0.020169 0.008141 0.000983 5.47447 7.97117 4.56692 -0.001746 0.046581 -0.070323 9.63205 0.76696 4.57684 0.019689 0.001542 -0.021799 6.86640 3.94770 6.82649 -0.027695 0.064616 -0.025448 5.47257 1.54376 6.86888 -0.027622 -0.026768 0.054551 4.07528 3.97233 6.87913 -0.056736 0.029403 0.044989 8.25146 1.55207 6.88868 0.003760 -0.023845 -0.032891 5.48836 6.38837 6.82070 -0.028874 0.062280 -0.061772 15.17236 8.76530 6.87150 0.010863 0.007162 0.034796 13.77106 6.37358 6.84010 0.000605 0.023001 0.020157 12.40185 8.76115 6.86756 -0.005679 0.000957 0.043302 2.70012 1.54789 6.86996 0.005929 0.022216 0.053925 12.39310 3.95792 6.87054 0.015825 0.013962 0.043798 11.01759 1.55622 6.86948 0.017092 0.001637 0.048473 9.64761 3.95502 6.87299 0.069929 0.008505 -0.079023 9.63143 8.75396 6.86817 0.016648 0.042550 0.042237 8.26426 6.37098 6.88022 0.072208 0.106155 -0.112140 6.86677 8.76231 6.86845 -0.001940 0.036658 0.036126 11.01254 6.35673 6.87074 0.031356 0.023095 0.042666 8.01986 3.69774 9.25732 -0.661457 0.821311 -0.442805 7.96758 5.28191 9.06670 -1.044644 -1.165240 -0.016471 5.52614 4.64599 9.41098 0.091539 0.075532 -0.047972 4.59575 5.89344 9.36528 -0.093669 -0.197574 -0.090146 7.35133 4.45323 9.19280 1.620916 -0.142733 -0.547431 4.60266 4.92075 9.23265 -0.317105 -0.061637 0.356133 8.80431 4.04460 11.28387 0.748744 0.297437 0.327079 6.57896 5.25116 11.59225 0.853150 -0.533136 0.533397 7.40624 4.04044 11.63605 -1.456833 0.414269 0.629516 ----------------------------------------------------------------------------------- total drift: -0.000155 0.001415 -0.004814 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6920047190 eV energy without entropy= -454.6928167187 energy(sigma->0) = -454.69227539 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.791 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.201 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.790 6 0.376 0.213 7.203 7.792 7 0.375 0.213 7.202 7.790 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.202 7.791 11 0.375 0.214 7.202 7.790 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.202 7.791 14 0.376 0.213 7.202 7.791 15 0.375 0.214 7.202 7.790 16 0.375 0.214 7.202 7.790 17 0.366 0.273 7.197 7.836 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.197 7.835 20 0.365 0.273 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.835 24 0.365 0.273 7.196 7.834 25 0.366 0.273 7.197 7.836 26 0.366 0.273 7.198 7.837 27 0.365 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.195 7.834 33 0.367 0.277 7.191 7.835 34 0.366 0.274 7.201 7.841 35 0.366 0.275 7.192 7.833 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.273 7.199 7.837 40 0.366 0.274 7.198 7.838 41 0.366 0.273 7.199 7.837 42 0.367 0.275 7.198 7.840 43 0.367 0.276 7.200 7.843 44 0.366 0.274 7.200 7.839 45 0.365 0.272 7.202 7.839 46 0.366 0.274 7.198 7.837 47 0.367 0.276 7.197 7.839 48 0.366 0.273 7.199 7.839 49 0.363 0.229 7.206 7.798 50 0.374 0.213 7.209 7.797 51 0.356 0.214 7.205 7.775 52 0.375 0.215 7.208 7.798 53 0.374 0.218 7.221 7.813 54 0.376 0.216 7.203 7.795 55 0.377 0.216 7.210 7.803 56 0.377 0.217 7.201 7.794 57 0.375 0.214 7.205 7.794 58 0.375 0.215 7.204 7.795 59 0.376 0.216 7.201 7.794 60 0.377 0.218 7.213 7.808 61 0.377 0.218 7.199 7.794 62 0.380 0.219 7.218 7.816 63 0.376 0.217 7.201 7.795 64 0.377 0.218 7.201 7.795 65 1.122 0.594 0.331 2.046 66 1.079 0.555 0.302 1.935 67 1.170 0.674 0.355 2.199 68 1.167 0.621 0.347 2.135 69 0.149 0.634 0.000 0.784 70 0.147 0.639 0.000 0.787 71 0.155 0.625 0.000 0.780 72 0.155 0.621 0.000 0.776 73 0.522 0.693 0.112 1.326 -------------------------------------------------- tot 29.36 21.30 462.31 512.96 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): 8735.907 User time (sec): 7060.608 System time (sec): 1675.299 Elapsed time (sec): 8743.448 Maximum memory used (kb): 218176. Average memory used (kb): N/A Minor page faults: 254170 Major page faults: 0 Voluntary context switches: 4360