vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 15:49:27 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 2.79 19 2.80 18 2.80 2 0.412 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.412 0.664 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.162 0.914 0.001- 6 2.77 12 2.77 2 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 2.79 20 2.80 24 2.80 6 0.912 0.163 0.001- 4 2.77 5 2.77 9 2.77 8 2.77 13 2.77 7 2.77 29 2.79 32 2.80 24 2.80 7 0.662 0.414 0.001- 1 2.77 5 2.77 14 2.77 3 2.77 6 2.77 13 2.77 18 2.80 25 2.80 29 2.80 8 0.162 0.164 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 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 28 2.80 32 2.80 30 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 2.79 17 2.79 20 2.80 11 0.662 0.913 0.001- 10 2.77 1 2.77 2 2.77 13 2.77 15 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 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.662 0.163 0.001- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 29 2.80 30 2.80 31 2.80 14 0.412 0.413 0.001- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 27 2.79 25 2.80 31 2.80 15 0.412 0.163 0.001- 8 2.77 2 2.77 16 2.77 11 2.77 14 2.77 13 2.77 21 2.79 31 2.80 22 2.80 16 0.162 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.79 20 2.79 22 2.80 17 0.745 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 18 2.77 21 2.77 28 2.77 30 2.77 20 2.77 10 2.79 1 2.79 11 2.80 18 0.745 0.497 0.080- 36 2.76 41 2.77 29 2.77 17 2.77 44 2.77 25 2.77 19 2.77 24 2.77 20 2.77 5 2.79 7 2.80 1 2.80 19 0.495 0.747 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 26 2.77 18 2.77 23 2.77 25 2.77 41 2.77 3 2.80 1 2.80 2 2.80 20 0.996 0.496 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 28 2.77 27 2.77 18 2.77 17 2.77 35 2.78 16 2.79 5 2.80 10 2.80 21 0.495 0.997 0.080- 39 2.77 23 2.77 38 2.77 30 2.77 19 2.77 17 2.77 37 2.77 31 2.77 22 2.77 15 2.79 11 2.80 2 2.80 22 0.246 0.247 0.080- 31 2.76 39 2.76 27 2.76 33 2.77 20 2.77 24 2.77 35 2.77 21 2.77 23 2.78 15 2.80 16 2.80 8 2.81 23 0.245 0.997 0.079- 39 2.77 45 2.77 21 2.77 24 2.77 46 2.77 19 2.77 32 2.77 26 2.77 22 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 32 2.78 29 2.78 8 2.80 5 2.80 6 2.80 25 0.495 0.496 0.080- 43 2.75 41 2.77 42 2.77 29 2.77 31 2.77 18 2.77 27 2.77 26 2.77 19 2.77 14 2.80 7 2.80 3 2.80 26 0.245 0.747 0.080- 43 2.76 45 2.76 47 2.76 19 2.77 25 2.77 32 2.77 27 2.77 23 2.77 28 2.77 3 2.79 12 2.79 4 2.80 27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 40 2.76 47 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.745 0.247 0.080- 42 2.76 44 2.76 25 2.77 18 2.77 48 2.77 32 2.77 30 2.77 31 2.77 24 2.78 6 2.79 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 31 2.77 29 2.77 17 2.77 32 2.77 28 2.78 13 2.80 9 2.80 11 2.80 31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 25 2.77 33 2.77 37 2.77 30 2.77 21 2.77 29 2.77 15 2.80 14 2.80 13 2.80 32 0.995 0.997 0.080- 47 2.75 46 2.77 48 2.77 29 2.77 26 2.77 23 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.330 0.158- 49 2.75 22 2.77 35 2.77 37 2.77 31 2.77 34 2.77 42 2.77 43 2.77 27 2.78 39 2.78 50 2.81 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 2.78 53 2.78 36 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.080 0.330 0.158- 34 2.77 33 2.77 22 2.77 39 2.77 36 2.77 46 2.77 24 2.78 44 2.78 51 2.78 20 2.78 58 2.80 57 2.80 36 0.829 0.579 0.157- 18 2.76 20 2.76 41 2.77 44 2.77 17 2.77 38 2.77 35 2.77 34 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.579 0.080 0.158- 42 2.77 30 2.77 40 2.77 33 2.77 31 2.77 48 2.77 21 2.77 39 2.77 38 2.77 50 2.80 56 2.80 52 2.81 38 0.579 0.830 0.157- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77 41 2.78 56 2.80 61 2.80 64 2.81 39 0.329 0.079 0.157- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 35 2.77 37 2.77 33 2.78 50 2.80 57 2.80 61 2.80 40 0.829 0.830 0.157- 30 2.76 17 2.76 28 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.78 55 2.78 36 2.78 56 2.81 54 2.81 41 0.579 0.579 0.158- 43 2.76 36 2.77 25 2.77 18 2.77 42 2.77 19 2.77 44 2.77 38 2.78 45 2.78 62 2.78 60 2.80 64 2.80 42 0.580 0.329 0.157- 29 2.76 48 2.76 31 2.76 37 2.77 49 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 2.75 26 2.76 27 2.76 41 2.76 45 2.77 53 2.77 33 2.77 42 2.78 34 2.78 49 2.78 47 2.78 62 2.82 44 0.830 0.329 0.157- 24 2.76 29 2.76 46 2.76 48 2.77 36 2.77 42 2.77 18 2.77 41 2.77 35 2.78 60 2.79 58 2.80 59 2.81 45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 23 2.77 46 2.77 47 2.77 38 2.77 41 2.78 62 2.79 63 2.80 61 2.81 46 0.079 0.080 0.157- 24 2.76 44 2.76 32 2.77 47 2.77 45 2.77 39 2.77 23 2.77 48 2.77 35 2.77 57 2.80 59 2.80 63 2.80 47 0.078 0.831 0.157- 53 2.75 32 2.75 26 2.76 48 2.76 28 2.77 46 2.77 40 2.77 45 2.77 34 2.78 43 2.78 63 2.81 54 2.81 48 0.829 0.080 0.158- 42 2.76 47 2.76 44 2.77 32 2.77 40 2.77 30 2.77 29 2.77 46 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.413 0.412 0.235- 65 2.70 33 2.75 42 2.77 52 2.78 43 2.78 50 2.78 60 2.79 51 2.79 53 2.80 62 2.81 50 0.413 0.160 0.237- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.78 39 2.80 37 2.80 51 2.81 33 2.81 51 0.160 0.414 0.237- 58 2.76 55 2.77 35 2.78 57 2.78 49 2.79 53 2.80 50 2.81 34 2.81 33 2.81 52 0.663 0.161 0.237- 54 2.75 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.162 0.666 0.235- 68 2.74 63 2.75 47 2.75 54 2.76 43 2.77 34 2.78 62 2.79 55 2.80 49 2.80 51 2.80 54 0.912 0.913 0.237- 52 2.75 53 2.76 59 2.77 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.664 0.236- 56 2.75 64 2.76 54 2.77 51 2.77 36 2.78 40 2.78 58 2.78 34 2.80 53 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.163 0.161 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 58 2.78 35 2.80 46 2.80 39 2.80 58 0.912 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 35 2.80 44 2.80 36 2.81 59 0.913 0.162 0.237- 60 2.76 54 2.77 63 2.77 52 2.77 57 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.665 0.412 0.236- 58 2.74 59 2.76 64 2.76 52 2.78 44 2.79 49 2.79 62 2.80 41 2.80 42 2.81 61 0.413 0.912 0.237- 62 2.74 50 2.76 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.414 0.665 0.236- 66 2.46 61 2.74 64 2.74 63 2.77 41 2.78 53 2.79 45 2.79 60 2.80 49 2.81 43 2.82 63 0.163 0.913 0.237- 53 2.75 57 2.75 62 2.77 61 2.77 59 2.77 54 2.78 45 2.80 46 2.80 47 2.81 64 0.662 0.662 0.237- 62 2.74 55 2.76 60 2.76 58 2.77 61 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.532 0.388 0.318- 69 0.97 66 1.56 49 2.70 66 0.444 0.549 0.311- 69 0.98 65 1.56 62 2.46 67 0.256 0.487 0.324- 70 0.98 68 1.54 68 0.108 0.616 0.322- 70 0.98 67 1.54 53 2.74 69 0.437 0.465 0.315- 65 0.97 66 0.98 70 0.158 0.514 0.319- 68 0.98 67 0.98 71 0.586 0.417 0.388- 72 0.321 0.544 0.400- 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) 0.661653500 0.663594050 0.000718390 0.411801940 0.913461140 0.000518990 0.411859060 0.663643470 0.000803960 0.161779740 0.913554930 0.000653940 0.911956900 0.413349200 0.000793390 0.911964210 0.163431290 0.000853420 0.661874010 0.413520230 0.000714090 0.161797310 0.163720880 0.000748860 0.911782750 0.913566940 0.000792950 0.911611180 0.663536040 0.000713060 0.661783110 0.913429820 0.000680520 0.161809700 0.663603230 0.000766480 0.661956600 0.163322790 0.000790210 0.411917130 0.413426100 0.000739320 0.411757150 0.163386400 0.000833810 0.161798160 0.413372980 0.000787160 0.745224200 0.746479300 0.079641590 0.745309000 0.496550530 0.079649280 0.495337210 0.746644050 0.079765060 0.995575120 0.496411900 0.079764930 0.495291540 0.996556220 0.079659100 0.245590560 0.247022000 0.080109660 0.245426760 0.996809230 0.079485940 0.995933990 0.246909630 0.079961230 0.495405610 0.496460780 0.079669750 0.245488500 0.746514980 0.079626100 0.245454420 0.496437010 0.079600590 0.995328220 0.746306840 0.079554150 0.745338700 0.246660790 0.079729180 0.745088080 0.996719960 0.079759620 0.495036590 0.246748200 0.079758710 0.995404840 0.996605790 0.079751290 0.329151170 0.329839460 0.157820900 0.078758000 0.579600790 0.157068600 0.079611320 0.329673450 0.158099190 0.828517100 0.579103970 0.157230050 0.578869740 0.079683930 0.157567650 0.578912470 0.829503670 0.157362580 0.328970980 0.079189270 0.157417310 0.828625290 0.830148480 0.157139330 0.579106980 0.579005930 0.157516530 0.579844510 0.328675010 0.157196930 0.329517870 0.579843560 0.156920010 0.829519480 0.328972800 0.157298320 0.328505310 0.829970520 0.157205070 0.078878650 0.079758530 0.157405670 0.078320660 0.830542420 0.157042450 0.828848650 0.079803590 0.157532740 0.412940890 0.411612750 0.234869510 0.412913830 0.160479400 0.236681590 0.159944450 0.413701480 0.236799840 0.663433350 0.161296860 0.237066370 0.161667680 0.665686230 0.234593560 0.911902220 0.912912630 0.236705070 0.909922150 0.663926810 0.235525230 0.662130380 0.912428550 0.236586630 0.162707520 0.161397350 0.236706440 0.911643960 0.412253810 0.236692890 0.912686440 0.162008310 0.236672830 0.664736420 0.411823030 0.236357120 0.412632250 0.912092710 0.236606240 0.413518820 0.664899650 0.236192130 0.162720400 0.912908000 0.236603200 0.662267850 0.662168700 0.236695250 0.532113610 0.388078740 0.318058460 0.444104860 0.548768340 0.311120210 0.255558160 0.486786550 0.323899180 0.108052350 0.615662490 0.322302130 0.436815060 0.464802210 0.315142540 0.157527380 0.514261890 0.318889210 0.585690440 0.416753930 0.388134870 0.321124220 0.543530540 0.400427760 0.458115530 0.421006400 0.401235120 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) 0.66165350 0.66359405 0.00071839 0.41180194 0.91346114 0.00051899 0.41185906 0.66364347 0.00080396 0.16177974 0.91355493 0.00065394 0.91195690 0.41334920 0.00079339 0.91196421 0.16343129 0.00085342 0.66187401 0.41352023 0.00071409 0.16179731 0.16372088 0.00074886 0.91178275 0.91356694 0.00079295 0.91161118 0.66353604 0.00071306 0.66178311 0.91342982 0.00068052 0.16180970 0.66360323 0.00076648 0.66195660 0.16332279 0.00079021 0.41191713 0.41342610 0.00073932 0.41175715 0.16338640 0.00083381 0.16179816 0.41337298 0.00078716 0.74522420 0.74647930 0.07964159 0.74530900 0.49655053 0.07964928 0.49533721 0.74664405 0.07976506 0.99557512 0.49641190 0.07976493 0.49529154 0.99655622 0.07965910 0.24559056 0.24702200 0.08010966 0.24542676 0.99680923 0.07948594 0.99593399 0.24690963 0.07996123 0.49540561 0.49646078 0.07966975 0.24548850 0.74651498 0.07962610 0.24545442 0.49643701 0.07960059 0.99532822 0.74630684 0.07955415 0.74533870 0.24666079 0.07972918 0.74508808 0.99671996 0.07975962 0.49503659 0.24674820 0.07975871 0.99540484 0.99660579 0.07975129 0.32915117 0.32983946 0.15782090 0.07875800 0.57960079 0.15706860 0.07961132 0.32967345 0.15809919 0.82851710 0.57910397 0.15723005 0.57886974 0.07968393 0.15756765 0.57891247 0.82950367 0.15736258 0.32897098 0.07918927 0.15741731 0.82862529 0.83014848 0.15713933 0.57910698 0.57900593 0.15751653 0.57984451 0.32867501 0.15719693 0.32951787 0.57984356 0.15692001 0.82951948 0.32897280 0.15729832 0.32850531 0.82997052 0.15720507 0.07887865 0.07975853 0.15740567 0.07832066 0.83054242 0.15704245 0.82884865 0.07980359 0.15753274 0.41294089 0.41161275 0.23486951 0.41291383 0.16047940 0.23668159 0.15994445 0.41370148 0.23679984 0.66343335 0.16129686 0.23706637 0.16166768 0.66568623 0.23459356 0.91190222 0.91291263 0.23670507 0.90992215 0.66392681 0.23552523 0.66213038 0.91242855 0.23658663 0.16270752 0.16139735 0.23670644 0.91164396 0.41225381 0.23669289 0.91268644 0.16200831 0.23667283 0.66473642 0.41182303 0.23635712 0.41263225 0.91209271 0.23660624 0.41351882 0.66489965 0.23619213 0.16272040 0.91290800 0.23660320 0.66226785 0.66216870 0.23669525 0.53211361 0.38807874 0.31805846 0.44410486 0.54876834 0.31112021 0.25555816 0.48678655 0.32389918 0.10805235 0.61566249 0.32230213 0.43681506 0.46480221 0.31514254 0.15752738 0.51426189 0.31888921 0.58569044 0.41675393 0.38813487 0.32112422 0.54353054 0.40042776 0.45811553 0.42100640 0.40123512 position of ions in cartesian coordinates (Angst): 11.01428574 6.37152253 0.02087096 9.62933223 8.77063053 0.01507791 8.24511390 6.37199704 0.02335698 6.85788120 8.77153106 0.01899853 12.40215466 3.96878746 0.02304989 11.01682842 1.56919151 0.02479391 9.63045895 3.97042961 0.02074604 2.70140889 1.57197201 0.02175619 15.17315560 8.77164637 0.02303711 13.78521978 6.37096555 0.02071611 12.40067466 8.77032981 0.01977075 5.47261877 6.37161067 0.02226809 8.24441777 1.56814974 0.02295751 6.85869039 3.96952581 0.02147903 5.47083429 1.56876049 0.02422419 4.08535210 3.96901578 0.02286890 12.40029586 7.16734829 2.31378024 11.01576854 4.76764807 2.31400365 9.63073726 7.16893014 2.31736734 13.78967532 4.76631701 2.31736357 11.01560638 9.56847098 2.31428895 4.09219176 2.37179076 2.32737880 8.24678328 9.57090027 2.30925823 12.41055086 2.37071184 2.32306655 8.24461730 4.76678633 2.31459836 6.85997428 7.16769087 2.31333022 5.47330187 4.76655810 2.31258909 15.17221791 7.16569241 2.31123990 9.63084669 2.36832259 2.31632494 13.78598314 9.57004314 2.31720930 6.85625697 2.36916186 2.31718286 16.56058695 9.56894693 2.31696729 5.47771422 3.16696563 4.58507772 4.08616966 5.56505818 4.56322159 2.71017077 3.16537168 4.59316272 12.39591918 5.56028794 4.56791210 6.85959433 0.76508817 4.57772020 11.01665585 7.96450981 4.57176242 4.08624983 0.76033867 4.57335246 13.78877121 7.97070098 4.56527647 9.63019082 5.55934661 4.57623504 8.25067096 3.15578512 4.56694989 6.86766486 5.56738914 4.55890470 11.02044298 3.15864437 4.56989551 8.24300485 7.96899229 4.56718638 1.31665702 0.76580444 4.57301429 5.47240314 7.97448341 4.56246187 9.63174865 0.76623709 4.57670598 6.85998850 3.95211487 6.82352564 5.46754347 1.54084883 6.87617094 4.06662122 3.97216989 6.87960638 8.24955970 1.54869770 6.88734972 5.48259121 6.39161067 6.81550863 15.17085302 8.76536399 6.87685309 13.76865989 6.37471754 6.84257589 12.39897432 8.76071608 6.87341212 2.69861993 1.54966256 6.87689289 12.39261289 3.95827003 6.87649923 11.01694749 1.55552871 6.87591644 9.65278585 3.95413388 6.86674430 9.63095197 8.75749150 6.87398184 8.27047906 6.38405830 6.86195094 6.86472398 8.76531954 6.87389352 11.01319562 6.35783698 6.87656779 8.05078485 3.72615221 9.24036525 7.96581537 5.26901928 9.03879235 5.53182418 4.67389886 9.41005225 4.61085937 5.91130591 9.36365409 7.41953210 4.46281541 9.15565074 4.59727495 4.93770434 9.26450054 8.80374523 4.00147810 11.27625394 6.57330592 5.21872835 11.63339204 7.41290841 4.04230834 11.65684779 -------------------------------------------------------------------------------------------------------- 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 4648 (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) : 0.4227952E+04 (-0.2538739E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14416.264351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851613 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403503.08843744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89479879 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00063839 eigenvalues EBANDS = 2468.17540770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.95152956 eV energy without entropy = 4227.95216795 energy(sigma->0) = 4227.95174235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4332244E+04 (-0.3927878E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14416.264351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851613 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403503.08843744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89479879 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00281857 eigenvalues EBANDS = -1864.07184353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.29226471 eV energy without entropy = -104.29508328 energy(sigma->0) = -104.29320423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3223960E+03 (-0.3012877E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14416.264351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851613 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403503.08843744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89479879 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00979142 eigenvalues EBANDS = -2186.47477198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.68822032 eV energy without entropy = -426.69801173 energy(sigma->0) = -426.69148412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8493938E+01 (-0.8395373E+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 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14416.264351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851613 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403503.08843744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89479879 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01204800 eigenvalues EBANDS = -2194.97096607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.18215782 eV energy without entropy = -435.19420582 energy(sigma->0) = -435.18617382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.2916930E+00 (-0.2909368E+00) number of electron 674.0000011 magnetization 69.8794256 augmentation part 188.3755305 magnetization 53.5842330 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem Tr[quadrupol] -14416.264351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10001E+02 rms(broyden)= 0.10001E+02 rms(prec ) = 0.10076E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65851613 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403503.08843744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.89479879 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01231371 eigenvalues EBANDS = -2195.26292477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.47385081 eV energy without entropy = -435.48616452 energy(sigma->0) = -435.47795538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.4654689E+02 (-0.1102797E+02) number of electron 674.0000011 magnetization 67.1219151 augmentation part 199.4151872 magnetization 50.4177463 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.793288 electrons x Angstroem Tr[quadrupol] -14402.765486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018410 eV added-field ion interaction 6.664144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72492E+01 rms(broyden)= 0.72486E+01 rms(prec ) = 0.77618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 0.9123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.29800432 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402664.93389267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08303546 PAW double counting = 52118.10771039 -50410.02608432 entropy T*S EENTRO = 0.01821884 eigenvalues EBANDS = -2907.93390979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92695871 eV energy without entropy = -388.94517754 energy(sigma->0) = -388.93303165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.4071259E+03 (-0.4356279E+02) number of electron 674.0000010 magnetization 65.5957823 augmentation part 182.0174950 magnetization 46.1745956 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.464395 electrons x Angstroem Tr[quadrupol] -14421.238483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.222514 eV added-field ion interaction -131.454154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14799E+02 rms(broyden)= 0.14799E+02 rms(prec ) = 0.19816E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6103 1.0707 0.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1220.97560345 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403497.86026972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67516039 PAW double counting = 56104.86222401 -54430.08849982 entropy T*S EENTRO = -0.01130263 eigenvalues EBANDS = -2302.06572814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -796.05285339 eV energy without entropy = -796.04155076 energy(sigma->0) = -796.04908585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10016 total energy-change (2. order) : 0.2990893E+03 (-0.1105460E+02) number of electron 674.0000011 magnetization 62.8059061 augmentation part 195.8219995 magnetization 50.7004684 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 1.987277 electrons x Angstroem Tr[quadrupol] -14419.805548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.115535 eV added-field ion interaction 52.270016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91086E+01 rms(broyden)= 0.91082E+01 rms(prec ) = 0.10260E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6290 1.3989 0.3229 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.80675170 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403264.97872836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34286044 PAW double counting = 58083.04165035 -56432.76375043 entropy T*S EENTRO = -0.01167588 eigenvalues EBANDS = -2395.86064107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.96357417 eV energy without entropy = -496.95189830 energy(sigma->0) = -496.95968221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) : 0.7640017E+02 (-0.6734694E+01) number of electron 674.0000011 magnetization 60.1251041 augmentation part 199.7815734 magnetization 49.5070682 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.648211 electrons x Angstroem Tr[quadrupol] -14400.083518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012292 eV added-field ion interaction -13.181441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58810E+01 rms(broyden)= 0.58805E+01 rms(prec ) = 0.79688E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 1.7016 0.6549 0.3776 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.45853770 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402651.11209993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.31384708 PAW double counting = 60817.55052902 -59196.55387029 entropy T*S EENTRO = -0.02060930 eigenvalues EBANDS = -2843.65969383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.56340049 eV energy without entropy = -420.54279119 energy(sigma->0) = -420.55653072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10287 total energy-change (2. order) : 0.4563807E+02 (-0.3834430E+01) number of electron 674.0000011 magnetization 58.0627049 augmentation part 200.2981064 magnetization 42.2202487 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.656793 electrons x Angstroem Tr[quadrupol] -14422.109490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.080303 eV added-field ion interaction -53.463966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31107E+01 rms(broyden)= 0.31106E+01 rms(prec ) = 0.42057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7195 1.8834 0.6103 0.6103 0.3684 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.10800097 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403184.38869359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.61864499 PAW double counting = 61292.70386904 -59665.41766941 entropy T*S EENTRO = 0.01272047 eigenvalues EBANDS = -2234.02216279 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.92533125 eV energy without entropy = -374.93805172 energy(sigma->0) = -374.92957141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10378 total energy-change (2. order) :-0.1586199E+02 (-0.2023881E+01) number of electron 674.0000011 magnetization 56.5048757 augmentation part 200.4880652 magnetization 40.9174824 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.269529 electrons x Angstroem Tr[quadrupol] -14428.569787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002125 eV added-field ion interaction 10.305928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44959E+01 rms(broyden)= 0.44952E+01 rms(prec ) = 0.59446E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6939 2.1642 0.6949 0.4597 0.4597 0.1259 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.95607383 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403279.80385844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42861927 PAW double counting = 61949.15390743 -60325.93105192 entropy T*S EENTRO = -0.01837302 eigenvalues EBANDS = -2213.03259369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.78731747 eV energy without entropy = -390.76894445 energy(sigma->0) = -390.78119313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9933 total energy-change (2. order) : 0.1437836E+02 (-0.5633507E+00) number of electron 674.0000011 magnetization 55.6588568 augmentation part 200.7135372 magnetization 40.2744223 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.418817 electrons x Angstroem Tr[quadrupol] -14423.074899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005132 eV added-field ion interaction 14.764624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28102E+01 rms(broyden)= 0.28101E+01 rms(prec ) = 0.35457E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6570 2.0211 0.6280 0.6280 0.4639 0.4639 0.1257 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.41176316 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403172.79541883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74262874 PAW double counting = 62594.86430194 -60979.05595636 entropy T*S EENTRO = -0.00506106 eigenvalues EBANDS = -2302.03117371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.40895704 eV energy without entropy = -376.40389598 energy(sigma->0) = -376.40727002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10210 total energy-change (2. order) : 0.2627974E+01 (-0.2859536E+00) number of electron 674.0000011 magnetization 54.6681662 augmentation part 201.2078317 magnetization 38.5999309 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.538083 electrons x Angstroem Tr[quadrupol] -14417.359758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008470 eV added-field ion interaction 14.152831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20174E+01 rms(broyden)= 0.20174E+01 rms(prec ) = 0.25877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6382 2.0764 0.6405 0.6405 0.6030 0.1257 0.3793 0.3793 0.2604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.79663157 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403041.65020198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.38690470 PAW double counting = 62259.61972950 -60640.69268716 entropy T*S EENTRO = 0.00141040 eigenvalues EBANDS = -2432.70272917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.78098308 eV energy without entropy = -373.78239348 energy(sigma->0) = -373.78145321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.1097776E+01 (-0.1542471E+00) number of electron 674.0000011 magnetization 52.9312503 augmentation part 201.1366696 magnetization 37.2615213 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.532392 electrons x Angstroem Tr[quadrupol] -14414.190994 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008292 eV added-field ion interaction 18.768519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13116E+01 rms(broyden)= 0.13115E+01 rms(prec ) = 0.14119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6420 2.1414 0.7895 0.7895 0.6178 0.4060 0.4060 0.1257 0.2827 0.2198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.41249801 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402979.05550267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.42278498 PAW double counting = 62384.85916612 -60766.92166391 entropy T*S EENTRO = -0.01445951 eigenvalues EBANDS = -2497.04154098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.87875890 eV energy without entropy = -374.86429938 energy(sigma->0) = -374.87393906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) :-0.5005066E+01 (-0.1221456E+00) number of electron 674.0000011 magnetization 50.9010567 augmentation part 201.0989243 magnetization 35.8026883 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.512636 electrons x Angstroem Tr[quadrupol] -14411.066244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007688 eV added-field ion interaction 15.013029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15749E+01 rms(broyden)= 0.15748E+01 rms(prec ) = 0.18898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 2.0500 0.8455 0.8455 0.6743 0.6743 0.4119 0.4119 0.1257 0.2451 0.2251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.65761179 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402940.38909055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.00317232 PAW double counting = 62604.69173516 -60988.24545844 entropy T*S EENTRO = -0.01778872 eigenvalues EBANDS = -2532.04396519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.88382456 eV energy without entropy = -379.86603584 energy(sigma->0) = -379.87789499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.2742425E+01 (-0.1467735E+00) number of electron 674.0000011 magnetization 48.9280698 augmentation part 200.6291870 magnetization 33.3707100 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.334556 electrons x Angstroem Tr[quadrupol] -14413.385494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003274 eV added-field ion interaction 6.803236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12927E+01 rms(broyden)= 0.12927E+01 rms(prec ) = 0.15580E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6664 1.9206 1.0940 1.0940 0.7141 0.7141 0.4359 0.3790 0.3790 0.1257 0.2771 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.45223281 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403021.34694306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.45389128 PAW double counting = 62533.86549878 -60914.53383851 entropy T*S EENTRO = -0.00536708 eigenvalues EBANDS = -2446.97168293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62624964 eV energy without entropy = -382.62088256 energy(sigma->0) = -382.62446061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.3558469E+01 (-0.1438191E+00) number of electron 674.0000011 magnetization 45.7826736 augmentation part 200.2611129 magnetization 30.5956296 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.174222 electrons x Angstroem Tr[quadrupol] -14415.960979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000888 eV added-field ion interaction 3.023010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94263E+00 rms(broyden)= 0.94260E+00 rms(prec ) = 0.10859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.8602 1.8602 1.1386 0.6877 0.6877 0.6737 0.3773 0.3773 0.1257 0.2778 0.2382 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.67439324 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403095.56097023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.71325515 PAW double counting = 62449.73934037 -60828.30289394 entropy T*S EENTRO = -0.00483278 eigenvalues EBANDS = -2371.90296937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.18471848 eV energy without entropy = -386.17988570 energy(sigma->0) = -386.18310756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11075 total energy-change (2. order) :-0.5017999E+01 (-0.1413997E+00) number of electron 674.0000011 magnetization 43.5157683 augmentation part 200.1634521 magnetization 28.9838085 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.067907 electrons x Angstroem Tr[quadrupol] -14417.214965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 3.001754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74619E+00 rms(broyden)= 0.74617E+00 rms(prec ) = 0.88771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7153 2.0389 2.0389 1.1128 0.6881 0.6881 0.7050 0.3972 0.3972 0.3986 0.1257 0.2588 0.2588 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.65389017 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403129.83407211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.09614925 PAW double counting = 62430.53804720 -60808.94308746 entropy T*S EENTRO = -0.00493997 eigenvalues EBANDS = -2339.16866317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.20271701 eV energy without entropy = -391.19777704 energy(sigma->0) = -391.20107035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.3177858E+01 (-0.7708821E-01) number of electron 674.0000011 magnetization 40.5879471 augmentation part 200.2603592 magnetization 26.8054825 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.088306 electrons x Angstroem Tr[quadrupol] -14416.721855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction 4.693889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77561E+00 rms(broyden)= 0.77561E+00 rms(prec ) = 0.95785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7398 2.2155 2.2155 0.9516 0.9516 0.7430 0.7430 0.5882 0.3913 0.3913 0.1257 0.3469 0.2687 0.2349 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.34593153 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403112.87755336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.84262400 PAW double counting = 62405.02508997 -60783.88069575 entropy T*S EENTRO = -0.00973469 eigenvalues EBANDS = -2358.28619565 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.38057489 eV energy without entropy = -394.37084019 energy(sigma->0) = -394.37732999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11498 total energy-change (2. order) :-0.3500162E+01 (-0.1255416E+00) number of electron 674.0000011 magnetization 38.9687350 augmentation part 200.3916810 magnetization 26.4494174 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.172178 electrons x Angstroem Tr[quadrupol] -14416.119702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000867 eV added-field ion interaction 9.665796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75961E+00 rms(broyden)= 0.75960E+00 rms(prec ) = 0.90048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7293 2.2351 2.2351 1.0292 1.0292 0.7573 0.7573 0.5233 0.5233 0.3817 0.3817 0.1257 0.2781 0.2480 0.2453 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.31719970 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403085.04159412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.41669226 PAW double counting = 62286.86365635 -60665.46611810 entropy T*S EENTRO = -0.01795442 eigenvalues EBANDS = -2392.41257808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.88073735 eV energy without entropy = -397.86278293 energy(sigma->0) = -397.87475254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10733 total energy-change (2. order) :-0.1528929E+01 (-0.3983256E-01) number of electron 674.0000011 magnetization 36.6727887 augmentation part 200.4131692 magnetization 24.8373072 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.212653 electrons x Angstroem Tr[quadrupol] -14415.954300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001323 eV added-field ion interaction 11.937986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72874E+00 rms(broyden)= 0.72873E+00 rms(prec ) = 0.85781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7497 2.5463 2.0248 1.2515 1.2515 0.7120 0.7120 0.6750 0.6750 0.3858 0.3858 0.1257 0.3224 0.2654 0.2525 0.1898 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.58893370 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403076.60964125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.38249637 PAW double counting = 62239.86305637 -60618.32763085 entropy T*S EENTRO = -0.02073358 eigenvalues EBANDS = -2403.74610621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.40966636 eV energy without entropy = -399.38893278 energy(sigma->0) = -399.40275517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11339 total energy-change (2. order) :-0.2049746E+01 (-0.5596414E-01) number of electron 674.0000011 magnetization 31.9292120 augmentation part 200.3876805 magnetization 20.9590823 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.239822 electrons x Angstroem Tr[quadrupol] -14415.955101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001683 eV added-field ion interaction 13.463233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74220E+00 rms(broyden)= 0.74219E+00 rms(prec ) = 0.87688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8520 3.7208 2.2437 1.4914 1.4914 0.7111 0.7111 0.6940 0.6940 0.6135 0.3872 0.3872 0.1257 0.3145 0.2666 0.2395 0.1901 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.11382179 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403074.27964079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.95965329 PAW double counting = 62199.93122543 -60578.31858300 entropy T*S EENTRO = -0.01602789 eigenvalues EBANDS = -2408.30982018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.45941227 eV energy without entropy = -401.44338438 energy(sigma->0) = -401.45406964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12657 total energy-change (2. order) :-0.3333819E+01 (-0.1541149E+00) number of electron 674.0000011 magnetization 27.3098498 augmentation part 200.2604159 magnetization 18.2733539 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.200661 electrons x Angstroem Tr[quadrupol] -14416.857926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001178 eV added-field ion interaction 10.067417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67907E+00 rms(broyden)= 0.67906E+00 rms(prec ) = 0.77044E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 4.8952 2.3779 1.5489 1.5489 0.7221 0.7221 0.7212 0.7212 0.6790 0.3854 0.3854 0.1257 0.3605 0.2876 0.2688 0.2392 0.1900 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.71851026 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403090.98452138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.62825384 PAW double counting = 62085.48048209 -60463.24713552 entropy T*S EENTRO = -0.02207443 eigenvalues EBANDS = -2389.82670520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.79323127 eV energy without entropy = -404.77115684 energy(sigma->0) = -404.78587312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12514 total energy-change (2. order) :-0.3034597E+01 (-0.1150270E+00) number of electron 674.0000011 magnetization 25.5574432 augmentation part 200.1521066 magnetization 18.3377067 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.085222 electrons x Angstroem Tr[quadrupol] -14418.477990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction 4.021438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50874E+00 rms(broyden)= 0.50873E+00 rms(prec ) = 0.52715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 5.2114 2.3932 1.5802 1.5802 0.7254 0.7254 0.7447 0.7447 0.6219 0.3839 0.3839 0.1257 0.3445 0.2852 0.2852 0.2634 0.2392 0.1901 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.67349622 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403116.71926148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.26315750 PAW double counting = 61950.84390692 -60327.77431937 entropy T*S EENTRO = -0.02712330 eigenvalues EBANDS = -2359.54764387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.82782830 eV energy without entropy = -407.80070501 energy(sigma->0) = -407.81878720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11014 total energy-change (2. order) :-0.1847626E+01 (-0.1737802E-01) number of electron 674.0000011 magnetization 24.8807842 augmentation part 200.1085578 magnetization 18.4714083 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.005702 electrons x Angstroem Tr[quadrupol] -14419.324525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.473237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48045E+00 rms(broyden)= 0.48045E+00 rms(prec ) = 0.48955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8565 5.2363 2.3982 1.5861 1.5861 0.7258 0.7258 0.7454 0.7454 0.6155 0.3836 0.3836 0.1257 0.3384 0.2737 0.2737 0.2633 0.2394 0.1901 0.2014 0.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.12550737 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403127.77506554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.62586735 PAW double counting = 61915.20682664 -60291.95408214 entropy T*S EENTRO = -0.02981418 eigenvalues EBANDS = -2345.33465320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67545464 eV energy without entropy = -409.64564046 energy(sigma->0) = -409.66551658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.5497183E+00 (-0.3442242E-02) number of electron 674.0000011 magnetization 24.9504188 augmentation part 200.0972503 magnetization 18.9015530 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.021361 electrons x Angstroem Tr[quadrupol] -14419.495870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.390342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47908E+00 rms(broyden)= 0.47908E+00 rms(prec ) = 0.48621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8579 5.1135 2.3231 1.5526 1.5526 0.8015 0.7248 0.7248 0.7533 0.7533 0.5237 0.5237 0.3856 0.3856 0.1257 0.3816 0.3164 0.2659 0.2391 0.1901 0.1994 0.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26191599 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403132.21532935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.13798824 PAW double counting = 61905.89895469 -60282.61128459 entropy T*S EENTRO = -0.03048561 eigenvalues EBANDS = -2339.12689137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.22517292 eV energy without entropy = -410.19468731 energy(sigma->0) = -410.21501105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11234 total energy-change (2. order) :-0.1068152E-01 (-0.6167729E-03) number of electron 674.0000011 magnetization 25.3717809 augmentation part 200.0968306 magnetization 19.2850520 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.012252 electrons x Angstroem Tr[quadrupol] -14419.519451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.687814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47579E+00 rms(broyden)= 0.47579E+00 rms(prec ) = 0.48220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 5.0735 2.3203 1.5367 1.5367 1.0535 0.7247 0.7247 0.7632 0.7632 0.5237 0.3861 0.3861 0.4651 0.4375 0.3188 0.1257 0.2652 0.2394 0.1901 0.2002 0.1674 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96445252 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403131.82513794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12222263 PAW double counting = 61907.03819264 -60283.75867404 entropy T*S EENTRO = -0.03056342 eigenvalues EBANDS = -2340.20630591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.23585444 eV energy without entropy = -410.20529103 energy(sigma->0) = -410.22566664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10276 total energy-change (2. order) : 0.1192900E+00 (-0.3897114E-03) number of electron 674.0000011 magnetization 26.2378853 augmentation part 200.1100905 magnetization 19.9363373 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.000396 electrons x Angstroem Tr[quadrupol] -14419.329142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.019877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48427E+00 rms(broyden)= 0.48427E+00 rms(prec ) = 0.49491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9168 5.3640 2.3985 2.3908 1.5129 1.5129 0.7236 0.7236 0.8164 0.8164 0.6511 0.6511 0.6288 0.3857 0.3857 0.1257 0.3474 0.2910 0.2872 0.2653 0.2389 0.1900 0.1983 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63239409 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403127.97425376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20156768 PAW double counting = 61913.11895463 -60289.87990894 entropy T*S EENTRO = -0.03000285 eigenvalues EBANDS = -2344.64527438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11656446 eV energy without entropy = -410.08656161 energy(sigma->0) = -410.10656351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15737 total energy-change (2. order) :-0.2574837E+00 (-0.1044863E-01) number of electron 674.0000011 magnetization 29.1328398 augmentation part 200.2067394 magnetization 22.1869809 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.033528 electrons x Angstroem Tr[quadrupol] -14418.479025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.582098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53144E+00 rms(broyden)= 0.53144E+00 rms(prec ) = 0.55223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 5.4133 3.8815 2.3331 1.5000 1.5000 0.9221 0.9221 0.7176 0.7176 0.6707 0.6707 0.5580 0.3853 0.3853 0.3973 0.3973 0.1257 0.3104 0.2655 0.2416 0.2331 0.1900 0.1979 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23433576 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403101.81071802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.99859618 PAW double counting = 61884.35242702 -60260.85949292 entropy T*S EENTRO = -0.02644007 eigenvalues EBANDS = -2372.72271518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.37404817 eV energy without entropy = -410.34760809 energy(sigma->0) = -410.36523481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15849 total energy-change (2. order) : 0.2314299E+00 (-0.1170122E-01) number of electron 674.0000011 magnetization 32.8089789 augmentation part 200.2581355 magnetization 24.4441468 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.116404 electrons x Angstroem Tr[quadrupol] -14417.018148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000396 eV added-field ion interaction 5.145529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60223E+00 rms(broyden)= 0.60222E+00 rms(prec ) = 0.64139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9945 5.3830 5.2625 2.2968 1.4870 1.4870 0.9595 0.9595 0.7148 0.7148 0.7055 0.7055 0.5388 0.5388 0.3856 0.3856 0.3822 0.1257 0.3130 0.2605 0.2605 0.2377 0.1976 0.1904 0.1919 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79740326 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403071.38534784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.34913517 PAW double counting = 61913.79411435 -60290.31256277 entropy T*S EENTRO = -0.01637884 eigenvalues EBANDS = -2406.82894065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14261824 eV energy without entropy = -410.12623940 energy(sigma->0) = -410.13715862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15232 total energy-change (2. order) : 0.8179099E+00 (-0.9072130E-02) number of electron 674.0000011 magnetization 27.8004915 augmentation part 200.2790347 magnetization 18.1085957 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.221420 electrons x Angstroem Tr[quadrupol] -14415.519839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001434 eV added-field ion interaction 9.787648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69352E+00 rms(broyden)= 0.69351E+00 rms(prec ) = 0.74460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 5.9278 3.2694 2.1821 1.4830 1.4830 1.0119 1.0119 0.6790 0.7179 0.7179 0.6883 0.6883 0.5753 0.5753 0.3857 0.3857 0.3615 0.1257 0.3102 0.2642 0.2532 0.2379 0.1982 0.1904 0.1904 0.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.43848421 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403043.88134428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37712163 PAW double counting = 61962.49438653 -60339.12676883 entropy T*S EENTRO = -0.00885260 eigenvalues EBANDS = -2439.07769411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32470838 eV energy without entropy = -409.31585578 energy(sigma->0) = -409.32175752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15321 total energy-change (2. order) :-0.8136340E+00 (-0.1201948E-01) number of electron 674.0000011 magnetization 17.1865034 augmentation part 200.2336115 magnetization 9.2769060 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.083590 electrons x Angstroem Tr[quadrupol] -14417.606865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 3.694994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59585E+00 rms(broyden)= 0.59585E+00 rms(prec ) = 0.62763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0191 7.9885 2.3130 2.3130 2.0427 1.5489 1.5489 1.1430 1.1430 0.7191 0.7191 0.6905 0.6905 0.6140 0.6140 0.3859 0.3859 0.3949 0.1257 0.3400 0.3007 0.2672 0.2412 0.2352 0.1982 0.1900 0.1813 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.34706008 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403081.92617313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37919552 PAW double counting = 61926.26393590 -60302.93541542 entropy T*S EENTRO = -0.01900099 eigenvalues EBANDS = -2394.70790341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13834238 eV energy without entropy = -410.11934139 energy(sigma->0) = -410.13200872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17476 total energy-change (2. order) :-0.2242663E+01 (-0.6424904E-01) number of electron 674.0000011 magnetization 6.4019766 augmentation part 200.0466149 magnetization 3.3003392 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.273771 electrons x Angstroem Tr[quadrupol] -14422.315791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002193 eV added-field ion interaction -10.468104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63970E+00 rms(broyden)= 0.63967E+00 rms(prec ) = 0.65159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1122 10.7295 2.4938 2.4938 2.1170 1.6319 1.6319 1.1591 1.1591 0.7195 0.7195 0.7052 0.7052 0.5851 0.5851 0.3859 0.3859 0.4152 0.1257 0.3476 0.3005 0.2702 0.2448 0.2448 0.2359 0.1983 0.1900 0.1841 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.18197451 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403165.47320832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28926045 PAW double counting = 61873.42596266 -60250.19122590 entropy T*S EENTRO = -0.00632827 eigenvalues EBANDS = -2297.06739982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.38100561 eV energy without entropy = -412.37467734 energy(sigma->0) = -412.37889618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17354 total energy-change (2. order) :-0.1865025E+01 (-0.5500494E-01) number of electron 674.0000011 magnetization 6.4392159 augmentation part 199.4872200 magnetization 5.1548297 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.632607 electrons x Angstroem Tr[quadrupol] -14426.869470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011708 eV added-field ion interaction -14.751576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68672E+00 rms(broyden)= 0.68522E+00 rms(prec ) = 0.78291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 10.7365 2.4921 2.4921 2.1184 1.6346 1.6346 1.1567 1.1567 0.7195 0.7195 0.7048 0.7048 0.5856 0.5856 0.3859 0.3859 0.4147 0.3474 0.1257 0.0046 0.3005 0.2701 0.2445 0.2445 0.2360 0.1983 0.1900 0.1841 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.88898716 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403226.69037714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.74153540 PAW double counting = 61762.69287979 -60139.24922599 entropy T*S EENTRO = 0.01421059 eigenvalues EBANDS = -2232.10399984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.24603096 eV energy without entropy = -414.26024155 energy(sigma->0) = -414.25076783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) : 0.1554520E+00 (-0.1052046E-02) number of electron 674.0000011 magnetization 5.8577352 augmentation part 199.5081898 magnetization 4.5642889 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.607222 electrons x Angstroem Tr[quadrupol] -14425.793888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010787 eV added-field ion interaction -35.900230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66646E+00 rms(broyden)= 0.66642E+00 rms(prec ) = 0.75600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 11.0637 2.5107 2.5107 2.1110 1.6225 1.6225 1.1442 1.1442 0.7196 0.7196 0.7179 0.7179 0.5838 0.5838 0.3859 0.3859 0.1095 0.3814 0.3490 0.1257 0.3008 0.2691 0.2351 0.2351 0.2382 0.2382 0.1981 0.1900 0.1812 0.1812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.74125433 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403226.86162509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87507384 PAW double counting = 61763.26596919 -60139.82767425 entropy T*S EENTRO = 0.01265513 eigenvalues EBANDS = -2210.75619123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09057901 eV energy without entropy = -414.10323414 energy(sigma->0) = -414.09479739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13250 total energy-change (2. order) :-0.6173526E+00 (-0.3165556E-02) number of electron 674.0000011 magnetization 5.8624995 augmentation part 199.2007120 magnetization 5.2982987 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.685216 electrons x Angstroem Tr[quadrupol] -14425.742679 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013736 eV added-field ion interaction -52.777865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87682E+00 rms(broyden)= 0.87639E+00 rms(prec ) = 0.10354E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0276 11.0880 2.5042 2.5042 2.1109 1.6283 1.6283 1.1397 1.1397 0.7196 0.7196 0.7180 0.7180 0.5849 0.5849 0.3859 0.3859 0.1225 0.3759 0.3479 0.1257 0.3011 0.2688 0.2400 0.2400 0.2390 0.2375 0.1981 0.1900 0.1812 0.1812 0.0448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.86067010 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403243.38324462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76099255 PAW double counting = 61747.42785488 -60123.99906390 entropy T*S EENTRO = 0.02904392 eigenvalues EBANDS = -2177.86414358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.70793157 eV energy without entropy = -414.73697550 energy(sigma->0) = -414.71761288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10646 total energy-change (2. order) : 0.3551530E+00 (-0.2002628E-03) number of electron 674.0000011 magnetization 5.8294594 augmentation part 199.2010201 magnetization 5.2649033 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.668689 electrons x Angstroem Tr[quadrupol] -14425.348742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013081 eV added-field ion interaction -59.485374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87498E+00 rms(broyden)= 0.87496E+00 rms(prec ) = 0.10313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 11.0798 2.4975 2.4975 2.1092 1.6282 1.6282 1.1419 1.1419 0.7195 0.7195 0.7149 0.7149 0.5879 0.5879 0.3859 0.3859 0.1318 0.3698 0.3458 0.1257 0.3011 0.2472 0.2472 0.2687 0.2396 0.2368 0.1981 0.1900 0.1812 0.1812 0.0568 0.0568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.15381560 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403243.36085355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08344815 PAW double counting = 61747.55660843 -60124.12591503 entropy T*S EENTRO = 0.02926317 eigenvalues EBANDS = -2171.14910441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35277856 eV energy without entropy = -414.38204173 energy(sigma->0) = -414.36253295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) : 0.5132738E-01 (-0.1694051E-03) number of electron 674.0000011 magnetization 6.0702109 augmentation part 199.1989242 magnetization 5.5122418 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.650110 electrons x Angstroem Tr[quadrupol] -14425.277133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012364 eV added-field ion interaction -61.711985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87048E+00 rms(broyden)= 0.87048E+00 rms(prec ) = 0.10174E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9853 11.0274 2.4689 2.4689 2.0871 1.6524 1.6524 1.1240 1.1240 0.7193 0.7193 0.7186 0.7186 0.5815 0.5815 0.3440 0.3440 0.3858 0.3858 0.1678 0.3956 0.3681 0.1257 0.3016 0.2751 0.2494 0.2494 0.2335 0.1983 0.1900 0.1838 0.1776 0.1484 0.1484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.92792168 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403245.11498808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11700734 PAW double counting = 61748.54467917 -60125.12072842 entropy T*S EENTRO = 0.02966670 eigenvalues EBANDS = -2167.14496863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.30145118 eV energy without entropy = -414.33111788 energy(sigma->0) = -414.31134008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13062 total energy-change (2. order) :-0.5034374E-01 (-0.6895955E-03) number of electron 674.0000011 magnetization 5.5966361 augmentation part 199.2035152 magnetization 5.0273971 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.606133 electrons x Angstroem Tr[quadrupol] -14425.466755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010748 eV added-field ion interaction -59.345873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88102E+00 rms(broyden)= 0.88102E+00 rms(prec ) = 0.10229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9708 11.1297 2.4689 2.4689 2.0953 1.6596 1.6596 1.1268 1.1268 0.7195 0.7195 0.7208 0.7208 0.5751 0.5751 0.4274 0.4274 0.3858 0.3858 0.1720 0.3782 0.3731 0.1257 0.3014 0.2704 0.2524 0.2524 0.2379 0.2379 0.1981 0.1900 0.1821 0.1798 0.1308 0.1308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.29565004 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403246.10104935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02588593 PAW double counting = 61756.04415216 -60132.68297921 entropy T*S EENTRO = 0.02840319 eigenvalues EBANDS = -2168.42181677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35179493 eV energy without entropy = -414.38019811 energy(sigma->0) = -414.36126266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14093 total energy-change (2. order) :-0.1630788E+00 (-0.9333348E-03) number of electron 674.0000011 magnetization 4.1628118 augmentation part 199.2154378 magnetization 3.6161381 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.582659 electrons x Angstroem Tr[quadrupol] -14425.897635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009932 eV added-field ion interaction -57.047609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91422E+00 rms(broyden)= 0.91422E+00 rms(prec ) = 0.10702E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 11.7529 2.4009 2.4009 2.0847 1.7425 1.7425 1.1255 1.1255 0.8635 0.8635 0.7208 0.7208 0.7398 0.7398 0.5713 0.5713 0.4097 0.4097 0.3845 0.3845 0.1745 0.3731 0.1257 0.3145 0.3070 0.2688 0.2511 0.2432 0.2334 0.1983 0.1900 0.1833 0.1784 0.1392 0.1392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.59473049 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403249.36312954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91403720 PAW double counting = 61750.52849602 -60127.19773532 entropy T*S EENTRO = 0.02895530 eigenvalues EBANDS = -2167.48018698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51487375 eV energy without entropy = -414.54382906 energy(sigma->0) = -414.52452552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17470 total energy-change (2. order) :-0.2711391E+00 (-0.1112548E-01) number of electron 674.0000011 magnetization 4.7565353 augmentation part 199.2518254 magnetization 4.3037691 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.489453 electrons x Angstroem Tr[quadrupol] -14427.762850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007008 eV added-field ion interaction -46.461510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12110E+01 rms(broyden)= 0.12110E+01 rms(prec ) = 0.15418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 11.6459 2.3158 2.3158 2.0511 1.8065 1.8065 1.1312 1.1312 1.0954 1.0954 0.7208 0.7208 0.7390 0.7390 0.5865 0.5865 0.4262 0.4262 0.3857 0.3857 0.1747 0.3902 0.3472 0.1257 0.3061 0.2734 0.2585 0.2437 0.2332 0.1900 0.1980 0.2034 0.1831 0.1788 0.1388 0.1388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.18375241 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403266.22717694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.37498142 PAW double counting = 61753.00095770 -60129.90280122 entropy T*S EENTRO = 0.02184366 eigenvalues EBANDS = -2161.69752896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78601285 eV energy without entropy = -414.80785651 energy(sigma->0) = -414.79329407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16847 total energy-change (2. order) :-0.7627555E-01 (-0.6131657E-02) number of electron 674.0000011 magnetization 5.4903452 augmentation part 199.2770265 magnetization 4.9245635 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.398662 electrons x Angstroem Tr[quadrupol] -14428.799269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004650 eV added-field ion interaction -36.653683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15167E+01 rms(broyden)= 0.15167E+01 rms(prec ) = 0.20222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 11.4005 2.3409 2.3409 2.0599 1.7958 1.7958 1.2600 1.2600 1.0881 1.0881 0.7201 0.7201 0.7252 0.7252 0.5856 0.5856 0.4412 0.4412 0.3858 0.3858 0.1747 0.4146 0.3550 0.3052 0.2751 0.1257 0.2565 0.2460 0.2330 0.1384 0.1384 0.2135 0.1981 0.1900 0.1827 0.1794 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.99393819 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403273.97363382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11518630 PAW double counting = 61785.16246004 -60162.26213719 entropy T*S EENTRO = -0.00291555 eigenvalues EBANDS = -2164.35514546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86228840 eV energy without entropy = -414.85937285 energy(sigma->0) = -414.86131655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13675 total energy-change (2. order) : 0.2847460E+00 (-0.7760914E-03) number of electron 674.0000011 magnetization 5.7724999 augmentation part 199.2765549 magnetization 4.9870650 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.368440 electrons x Angstroem Tr[quadrupol] -14428.725291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003971 eV added-field ion interaction -33.875054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15405E+01 rms(broyden)= 0.15405E+01 rms(prec ) = 0.20635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 11.3094 2.3831 2.3831 2.0734 1.7683 1.7683 1.3514 1.3514 1.1065 1.1065 0.7195 0.7195 0.7177 0.7177 0.5804 0.5804 0.4232 0.4232 0.1747 0.3860 0.3860 0.3953 0.3444 0.3008 0.3008 0.3069 0.1257 0.2714 0.2575 0.2434 0.2336 0.1983 0.1900 0.1837 0.1790 0.1790 0.1389 0.1389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.77324606 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403270.39802491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42320841 PAW double counting = 61795.74617327 -60172.83638217 entropy T*S EENTRO = -0.00392202 eigenvalues EBANDS = -2170.74180010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57754239 eV energy without entropy = -414.57362037 energy(sigma->0) = -414.57623505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13796 total energy-change (2. order) : 0.1348861E+00 (-0.1090495E-02) number of electron 674.0000011 magnetization 6.0932723 augmentation part 199.2962632 magnetization 5.1820308 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.356106 electrons x Angstroem Tr[quadrupol] -14428.707983 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003710 eV added-field ion interaction -32.741054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15419E+01 rms(broyden)= 0.15419E+01 rms(prec ) = 0.20738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9900 11.3115 2.4729 2.4729 2.0711 1.8619 1.8619 1.6948 1.6948 1.1629 1.1629 0.7201 0.7201 0.7272 0.7272 0.6776 0.6776 0.5699 0.5699 0.4628 0.4628 0.3855 0.3855 0.1747 0.3675 0.3372 0.3079 0.1257 0.2725 0.2589 0.2461 0.2369 0.2369 0.1982 0.1900 0.1833 0.1786 0.1388 0.1388 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.90750692 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403267.12707501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.55383727 PAW double counting = 61795.30896012 -60172.42121256 entropy T*S EENTRO = -0.00434602 eigenvalues EBANDS = -2175.12028608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.44265629 eV energy without entropy = -414.43831027 energy(sigma->0) = -414.44120762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17605 total energy-change (2. order) :-0.9273304E+00 (-0.1962396E-01) number of electron 674.0000011 magnetization 5.8390288 augmentation part 199.3316221 magnetization 4.3874930 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.341249 electrons x Angstroem Tr[quadrupol] -14429.918527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003407 eV added-field ion interaction -31.375056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18489E+01 rms(broyden)= 0.18489E+01 rms(prec ) = 0.25300E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0474 13.2140 2.5270 2.5270 2.1639 2.1639 2.1467 1.6720 1.6720 1.1411 1.1411 0.7937 0.7937 0.7300 0.7300 0.7691 0.7691 0.5544 0.4936 0.4936 0.4808 0.4808 0.3855 0.3855 0.1747 0.3545 0.3023 0.3006 0.1257 0.2645 0.2536 0.2390 0.2306 0.2306 0.1982 0.1900 0.1833 0.1786 0.1388 0.1388 0.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.27380819 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403280.78667796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83493556 PAW double counting = 61814.86254035 -60192.52364368 entropy T*S EENTRO = -0.00978000 eigenvalues EBANDS = -2163.48112825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.36998671 eV energy without entropy = -415.36020671 energy(sigma->0) = -415.36672671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17665 total energy-change (2. order) :-0.1668117E+01 (-0.2586860E-01) number of electron 674.0000011 magnetization 5.9754850 augmentation part 199.3210772 magnetization 4.3256654 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.438323 electrons x Angstroem Tr[quadrupol] -14431.538114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005621 eV added-field ion interaction -36.376860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20247E+01 rms(broyden)= 0.20247E+01 rms(prec ) = 0.27785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0655 14.3906 2.5674 2.5674 2.2643 2.2643 2.2277 1.6458 1.6458 1.0668 1.0668 0.8366 0.8366 0.7267 0.7267 0.8030 0.8030 0.5872 0.5059 0.5059 0.4824 0.4824 0.1747 0.3856 0.3856 0.3543 0.3058 0.3058 0.1257 0.2671 0.2550 0.2550 0.2441 0.2365 0.1388 0.1388 0.1900 0.1989 0.1976 0.1833 0.1786 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.26979006 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403308.20063245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48799742 PAW double counting = 61819.60073033 -60197.74080448 entropy T*S EENTRO = -0.00815559 eigenvalues EBANDS = -2131.90698793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03810357 eV energy without entropy = -417.02994798 energy(sigma->0) = -417.03538504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16243 total energy-change (2. order) :-0.3192734E+00 (-0.6620311E-02) number of electron 674.0000011 magnetization 5.3518567 augmentation part 199.2709178 magnetization 3.6849684 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.574371 electrons x Angstroem Tr[quadrupol] -14431.762004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009651 eV added-field ion interaction -45.953871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19149E+01 rms(broyden)= 0.19149E+01 rms(prec ) = 0.25853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0849 15.5766 2.4997 2.4997 2.4644 2.4644 2.3161 1.4143 1.4143 1.2140 1.2140 0.9109 0.9109 0.7230 0.7230 0.7544 0.7544 0.5532 0.5532 0.5835 0.4882 0.4882 0.1747 0.3855 0.3855 0.3764 0.3243 0.3243 0.3050 0.2912 0.1257 0.2659 0.2423 0.2355 0.2322 0.1388 0.1388 0.1983 0.1900 0.1787 0.1833 0.1873 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.68874884 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403324.85512165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.25825262 PAW double counting = 61803.78440727 -60181.93600616 entropy T*S EENTRO = -0.00334138 eigenvalues EBANDS = -2105.75427555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35737692 eV energy without entropy = -417.35403554 energy(sigma->0) = -417.35626313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15359 total energy-change (2. order) :-0.8494405E+00 (-0.4880288E-02) number of electron 674.0000011 magnetization 5.4780369 augmentation part 199.2586843 magnetization 3.9735554 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.691262 electrons x Angstroem Tr[quadrupol] -14432.554587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013979 eV added-field ion interaction -53.243597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19366E+01 rms(broyden)= 0.19366E+01 rms(prec ) = 0.26091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 15.6917 2.7409 2.7409 2.4245 2.4245 2.3423 1.4072 1.4072 1.1418 1.1418 0.9906 0.9906 0.7206 0.7206 0.7299 0.7299 0.6013 0.6013 0.6099 0.4821 0.4821 0.1747 0.3855 0.3855 0.3831 0.3831 0.3583 0.1257 0.3076 0.2924 0.1388 0.1388 0.2634 0.2565 0.2389 0.2273 0.2273 0.1982 0.1900 0.1833 0.1781 0.1769 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.39469498 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403348.19699432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09151333 PAW double counting = 61777.67355702 -60155.81183400 entropy T*S EENTRO = -0.00728796 eigenvalues EBANDS = -2075.81042558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.20681746 eV energy without entropy = -418.19952950 energy(sigma->0) = -418.20438814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13956 total energy-change (2. order) :-0.4383853E+00 (-0.3199553E-02) number of electron 674.0000011 magnetization 5.4888506 augmentation part 199.2362687 magnetization 3.9636627 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.766337 electrons x Angstroem Tr[quadrupol] -14432.991024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017181 eV added-field ion interaction -59.026120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19344E+01 rms(broyden)= 0.19344E+01 rms(prec ) = 0.25909E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0596 15.7008 2.7756 2.7756 2.4098 2.4098 2.3413 1.4070 1.4070 1.1320 1.1320 1.0001 1.0001 0.7201 0.7201 0.7279 0.7279 0.6026 0.6026 0.6126 0.1747 0.4808 0.4808 0.3855 0.3855 0.3879 0.3879 0.3549 0.3066 0.2936 0.1257 0.0779 0.1388 0.1388 0.2639 0.2546 0.2387 0.2279 0.2279 0.1982 0.1900 0.1833 0.1783 0.1758 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.60897076 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403362.98948641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02966545 PAW double counting = 61770.55852102 -60148.74136493 entropy T*S EENTRO = -0.00544567 eigenvalues EBANDS = -2055.56602209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.64520280 eV energy without entropy = -418.63975714 energy(sigma->0) = -418.64338758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11478 total energy-change (2. order) : 0.2207751E+00 (-0.1536350E-02) number of electron 674.0000011 magnetization 9.9925520 augmentation part 199.2509882 magnetization 8.4411534 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.713399 electrons x Angstroem Tr[quadrupol] -14432.724117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014889 eV added-field ion interaction -54.948687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19538E+01 rms(broyden)= 0.19538E+01 rms(prec ) = 0.26276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 10.8578 3.0283 3.0283 1.9525 1.9525 1.5000 1.0068 1.0068 0.9804 0.9804 0.2859 0.5061 0.5061 0.7916 0.7916 0.1597 0.6171 0.6171 0.6357 0.5751 0.4248 0.4248 0.0836 0.0836 0.3625 0.3211 0.3211 0.3069 0.2796 0.2553 0.2553 0.2380 0.1592 0.2139 0.1767 0.1767 0.2004 0.1778 0.1895 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.68869474 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403353.19404286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07860029 PAW double counting = 61775.36205847 -60153.52300176 entropy T*S EENTRO = -0.00585006 eigenvalues EBANDS = -2069.29084561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.42442772 eV energy without entropy = -418.41857766 energy(sigma->0) = -418.42247770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17694 total energy-change (2. order) : 0.8621421E+00 (-0.2829206E-01) number of electron 674.0000011 magnetization 9.9086751 augmentation part 199.2300989 magnetization 7.2008178 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.610611 electrons x Angstroem Tr[quadrupol] -14432.336848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010908 eV added-field ion interaction -43.387901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20064E+01 rms(broyden)= 0.20064E+01 rms(prec ) = 0.26841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8942 10.8813 3.0380 3.0380 1.9500 1.9500 1.4957 0.9945 0.9945 0.9988 0.9988 0.4146 0.7969 0.7969 0.4772 0.4772 0.6063 0.6063 0.6389 0.5443 0.1046 0.1046 0.0084 0.3789 0.3789 0.3592 0.3592 0.3552 0.1042 0.3099 0.2793 0.2551 0.2551 0.2377 0.1591 0.2125 0.1775 0.1775 0.1996 0.1775 0.1894 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.25346188 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403341.98346902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95408569 PAW double counting = 61864.84075902 -60243.79176323 entropy T*S EENTRO = 0.01707888 eigenvalues EBANDS = -2091.31239792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56228562 eV energy without entropy = -417.57936450 energy(sigma->0) = -417.56797858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11737 total energy-change (2. order) :-0.3330235E-01 (-0.7490199E-03) number of electron 674.0000011 magnetization 9.8940010 augmentation part 199.2368833 magnetization 7.1977879 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.595818 electrons x Angstroem Tr[quadrupol] -14432.519970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010385 eV added-field ion interaction -40.559069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20172E+01 rms(broyden)= 0.20172E+01 rms(prec ) = 0.27029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 10.8917 3.0316 3.0316 1.9279 1.9279 1.4964 1.0142 1.0142 0.9938 0.9938 0.4393 0.4393 0.7956 0.7956 0.4917 0.4917 0.6061 0.6061 0.6374 0.0730 0.0730 0.5478 0.4098 0.4098 0.3592 0.3351 0.3351 0.1358 0.1358 0.3089 0.2793 0.2575 0.2539 0.2376 0.2173 0.1588 0.1998 0.1755 0.1755 0.1779 0.1894 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.08281606 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403339.08497553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.89256046 PAW double counting = 61863.41384756 -60242.38020852 entropy T*S EENTRO = 0.01673444 eigenvalues EBANDS = -2096.99632152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59558797 eV energy without entropy = -417.61232241 energy(sigma->0) = -417.60116612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) :-0.6812104E-01 (-0.2073372E-02) number of electron 674.0000011 magnetization 9.8875473 augmentation part 199.2340204 magnetization 7.1954200 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.602342 electrons x Angstroem Tr[quadrupol] -14432.769925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010614 eV added-field ion interaction -39.206036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20181E+01 rms(broyden)= 0.20181E+01 rms(prec ) = 0.27042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8857 10.9028 3.0432 3.0432 1.9367 1.9367 1.4881 0.4986 1.0072 1.0072 0.9976 0.9976 0.5301 0.5301 0.7969 0.7969 0.1442 0.4985 0.4985 0.6002 0.6002 0.6214 0.5665 0.4229 0.4229 0.0301 0.3583 0.3299 0.3299 0.3087 0.1644 0.1644 0.1438 0.2794 0.2562 0.2562 0.2377 0.2292 0.1609 0.2024 0.1776 0.1815 0.1955 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.43562061 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403340.61213828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87275708 PAW double counting = 61864.33112517 -60243.29229718 entropy T*S EENTRO = 0.01665642 eigenvalues EBANDS = -2096.87539193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66370902 eV energy without entropy = -417.68036544 energy(sigma->0) = -417.66926116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9553 total energy-change (2. order) :-0.3370636E-02 (-0.4941981E-03) number of electron 674.0000011 magnetization 9.8563206 augmentation part 199.2331618 magnetization 7.1660239 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.604032 electrons x Angstroem Tr[quadrupol] -14432.782243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010674 eV added-field ion interaction -39.316010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20173E+01 rms(broyden)= 0.20173E+01 rms(prec ) = 0.27028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8777 10.8524 3.0478 3.0478 1.9168 1.9168 1.5195 0.7686 0.7686 0.9727 0.9727 1.0170 1.0170 0.4970 0.7816 0.7816 0.1852 0.6006 0.6006 0.4514 0.4514 0.6003 0.6003 0.1138 0.1138 0.4130 0.4130 0.3616 0.3207 0.3207 0.3084 0.1867 0.1867 0.2779 0.2563 0.2563 0.2372 0.2338 0.1558 0.1632 0.1993 0.1773 0.1792 0.1888 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.32558738 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403340.99539139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.87063949 PAW double counting = 61864.37275648 -60243.33362734 entropy T*S EENTRO = 0.01661171 eigenvalues EBANDS = -2096.38361505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66707965 eV energy without entropy = -417.68369136 energy(sigma->0) = -417.67261689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13917 total energy-change (2. order) :-0.1483053E+00 (-0.3114651E-02) number of electron 674.0000011 magnetization 10.5617487 augmentation part 199.2212526 magnetization 7.8915335 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.640990 electrons x Angstroem Tr[quadrupol] -14433.050300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012020 eV added-field ion interaction -41.721601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20124E+01 rms(broyden)= 0.20124E+01 rms(prec ) = 0.26906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7471 5.1482 2.4003 2.4003 2.1946 2.1946 0.9385 1.0648 1.0648 1.1319 1.1319 0.8744 0.8744 0.4291 0.4512 0.4512 0.5568 0.5568 0.5178 0.5178 0.4642 0.4642 0.0257 0.0257 0.3915 0.3518 0.1209 0.3061 0.2704 0.2704 0.2904 0.2783 0.2430 0.1714 0.1714 0.1606 0.2121 0.2057 0.1994 0.1779 0.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.91864980 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403349.18723877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83756193 PAW double counting = 61863.31030527 -60242.26181147 entropy T*S EENTRO = 0.01644401 eigenvalues EBANDS = -2085.90925480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81538496 eV energy without entropy = -417.83182897 energy(sigma->0) = -417.82086629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17808 total energy-change (2. order) :-0.7462911E+00 (-0.1621290E-01) number of electron 674.0000011 magnetization 10.5578620 augmentation part 199.1575635 magnetization 7.7366825 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.739186 electrons x Angstroem Tr[quadrupol] -14434.216535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015985 eV added-field ion interaction -48.113082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20925E+01 rms(broyden)= 0.20925E+01 rms(prec ) = 0.27908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7278 5.1018 2.4418 2.4418 2.1225 2.1225 0.9119 0.9665 0.9665 1.1106 1.1106 0.8992 0.8992 0.4278 0.4336 0.4336 0.5865 0.5865 0.5028 0.5028 0.5039 0.5039 0.0281 0.0026 0.3996 0.3620 0.1264 0.3092 0.2861 0.2816 0.2816 0.2487 0.2487 0.1769 0.1769 0.1618 0.2190 0.2059 0.2003 0.1883 0.1790 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.52320426 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403382.36733006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.90503968 PAW double counting = 61884.73863922 -60263.75637821 entropy T*S EENTRO = 0.01852752 eigenvalues EBANDS = -2047.08333756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.56167608 eV energy without entropy = -418.58020360 energy(sigma->0) = -418.56785192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12405 total energy-change (2. order) :-0.1054011E+00 (-0.2032392E-03) number of electron 674.0000011 magnetization 10.2327653 augmentation part 199.1566988 magnetization 7.4095307 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.737352 electrons x Angstroem Tr[quadrupol] -14434.266119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015906 eV added-field ion interaction -47.993701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21033E+01 rms(broyden)= 0.21033E+01 rms(prec ) = 0.28073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7163 5.0952 2.4203 2.4203 2.1696 2.1696 0.9107 1.1159 1.1159 0.9463 0.9463 0.8886 0.8886 0.4250 0.4909 0.4909 0.5773 0.5773 0.5017 0.5017 0.5145 0.5145 0.0438 0.0438 0.0224 0.4004 0.3624 0.1134 0.3165 0.2169 0.2169 0.2906 0.2861 0.2659 0.2493 0.2493 0.1607 0.2152 0.2059 0.2004 0.1789 0.1823 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.64266486 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403383.19730164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88300476 PAW double counting = 61885.34933106 -60264.36559182 entropy T*S EENTRO = 0.01854296 eigenvalues EBANDS = -2046.45768642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.66707718 eV energy without entropy = -418.68562014 energy(sigma->0) = -418.67325817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14809 total energy-change (2. order) : 0.3632796E+00 (-0.1927222E-01) number of electron 674.0000011 magnetization 10.2847270 augmentation part 199.1611025 magnetization 7.5337642 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.748818 electrons x Angstroem Tr[quadrupol] -14434.258068 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016404 eV added-field ion interaction -48.740003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20765E+01 rms(broyden)= 0.20765E+01 rms(prec ) = 0.27663E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7077 5.1122 2.3918 2.3918 2.2082 2.2082 0.6765 1.1133 1.1133 0.9162 0.9162 0.9045 0.9045 0.4188 0.5025 0.5025 0.0857 0.5778 0.5778 0.4960 0.4960 0.5239 0.5239 0.2957 0.2957 0.0369 0.4065 0.3624 0.1417 0.1417 0.3224 0.2979 0.2874 0.2513 0.2513 0.2475 0.2228 0.1612 0.2103 0.2047 0.1981 0.1722 0.1792 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.89586384 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403382.71275305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82948528 PAW double counting = 61882.21817026 -60261.24316248 entropy T*S EENTRO = 0.01691811 eigenvalues EBANDS = -2045.76827861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.30379757 eV energy without entropy = -418.32071568 energy(sigma->0) = -418.30943694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12149 total energy-change (2. order) : 0.1797600E+00 (-0.8553272E-03) number of electron 674.0000011 magnetization 9.8314827 augmentation part 199.1643737 magnetization 7.0651111 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.731607 electrons x Angstroem Tr[quadrupol] -14434.143692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015659 eV added-field ion interaction -47.619789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20806E+01 rms(broyden)= 0.20806E+01 rms(prec ) = 0.27739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7041 5.0804 2.3650 2.3650 2.2514 2.2514 1.0362 1.0362 1.1040 1.1040 0.6509 0.6509 0.4665 0.3928 0.7599 0.7599 0.4276 0.4276 0.0808 0.5754 0.5754 0.5070 0.5070 0.5141 0.5141 0.0259 0.4108 0.3639 0.1337 0.1337 0.3259 0.2511 0.2511 0.2898 0.2898 0.2778 0.2550 0.2509 0.1609 0.2106 0.2078 0.1989 0.1821 0.1788 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.01682334 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403379.50924316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88166841 PAW double counting = 61884.40383098 -60263.42317375 entropy T*S EENTRO = 0.01716919 eigenvalues EBANDS = -2049.97107170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.12403762 eV energy without entropy = -418.14120681 energy(sigma->0) = -418.12976068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17130 total energy-change (2. order) :-0.6189882E+00 (-0.2775919E-02) number of electron 674.0000011 magnetization 8.8882205 augmentation part 199.1451677 magnetization 6.2374652 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.839364 electrons x Angstroem Tr[quadrupol] -14434.925143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020611 eV added-field ion interaction -54.633619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20677E+01 rms(broyden)= 0.20677E+01 rms(prec ) = 0.27431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6705 3.6418 2.6214 2.6214 1.6469 1.6469 1.3359 1.3359 1.0283 0.4290 0.5905 0.5905 0.7126 0.6728 0.6728 0.3168 0.3168 0.4446 0.4446 0.4832 0.4832 0.0943 0.0943 0.4245 0.4245 0.3585 0.3585 0.0635 0.3595 0.2913 0.2547 0.2547 0.2464 0.2464 0.1608 0.2088 0.2088 0.1925 0.1855 0.1764 0.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.99804124 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403401.09105251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64814789 PAW double counting = 61871.29883342 -60250.31277853 entropy T*S EENTRO = 0.01536942 eigenvalues EBANDS = -2021.75954581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.74302581 eV energy without entropy = -418.75839523 energy(sigma->0) = -418.74814895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17910 total energy-change (2. order) :-0.8590434E-01 (-0.4152185E-01) number of electron 674.0000011 magnetization 9.2547147 augmentation part 199.1099195 magnetization 7.0477834 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -1.047386 electrons x Angstroem Tr[quadrupol] -14435.246225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032093 eV added-field ion interaction -74.423597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19291E+01 rms(broyden)= 0.19291E+01 rms(prec ) = 0.24997E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6654 3.6945 2.4544 2.4544 1.8070 1.8070 1.3580 1.3580 1.0031 0.4306 0.3924 0.3924 0.5662 0.5662 0.7002 0.7002 0.7147 0.4576 0.4576 0.4833 0.4833 0.0726 0.0726 0.4443 0.3658 0.3658 0.4157 0.3633 0.0674 0.2888 0.2657 0.2657 0.2506 0.2419 0.1597 0.1892 0.1892 0.1756 0.1835 0.1944 0.2101 0.2168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.19658097 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403431.80421459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.42791547 PAW double counting = 61835.71526354 -60214.72481072 entropy T*S EENTRO = 0.00826349 eigenvalues EBANDS = -1971.10788739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.82893015 eV energy without entropy = -418.83719364 energy(sigma->0) = -418.83168465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17644 total energy-change (2. order) :-0.1002964E+01 (-0.3399850E-01) number of electron 674.0000011 magnetization 9.2539685 augmentation part 199.0818929 magnetization 7.0344294 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.146287 electrons x Angstroem Tr[quadrupol] -14435.594946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038440 eV added-field ion interaction -84.871218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19154E+01 rms(broyden)= 0.19154E+01 rms(prec ) = 0.24679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6629 3.7001 2.3645 2.3645 1.7706 1.7706 1.4844 1.4844 1.0504 0.4292 0.4804 0.4804 0.6974 0.6974 0.7067 0.5710 0.5710 0.4799 0.4799 0.4816 0.4816 0.4698 0.0738 0.0738 0.3614 0.3614 0.3884 0.3719 0.0664 0.2517 0.2517 0.2870 0.2649 0.2649 0.2445 0.2445 0.1615 0.2153 0.2018 0.2018 0.1747 0.1806 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1268.74261305 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403452.61909317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41736404 PAW double counting = 61826.95945727 -60205.87683011 entropy T*S EENTRO = 0.00818789 eigenvalues EBANDS = -1940.92355239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.83189433 eV energy without entropy = -419.84008223 energy(sigma->0) = -419.83462363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11542 total energy-change (2. order) : 0.1034454E-01 (-0.1476035E-03) number of electron 674.0000011 magnetization 9.1942720 augmentation part 199.0816068 magnetization 6.9764955 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.147564 electrons x Angstroem Tr[quadrupol] -14435.604992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038526 eV added-field ion interaction -84.965778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19153E+01 rms(broyden)= 0.19153E+01 rms(prec ) = 0.24673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6468 3.6944 2.3463 2.3463 1.7642 1.7642 1.5146 1.5146 1.0465 0.4263 0.4414 0.4414 0.7003 0.7003 0.7078 0.5644 0.5644 0.5016 0.5016 0.4856 0.4856 0.4710 0.0211 0.0680 0.0680 0.3611 0.3611 0.3798 0.3772 0.0718 0.2401 0.2401 0.2872 0.2657 0.2657 0.2500 0.2421 0.1613 0.2186 0.2043 0.2043 0.1752 0.1809 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1268.64796661 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403452.87091065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43594668 PAW double counting = 61826.82176173 -60205.73917998 entropy T*S EENTRO = 0.00815544 eigenvalues EBANDS = -1940.58524869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.82154979 eV energy without entropy = -419.82970523 energy(sigma->0) = -419.82426827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13236 total energy-change (2. order) : 0.5745446E-01 (-0.1614465E-02) number of electron 674.0000011 magnetization 9.1724240 augmentation part 199.0831837 magnetization 6.9455990 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.141683 electrons x Angstroem Tr[quadrupol] -14435.608718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038132 eV added-field ion interaction -84.530364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19270E+01 rms(broyden)= 0.19270E+01 rms(prec ) = 0.24857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6482 3.6773 2.4308 2.4308 1.7235 1.7235 1.4548 1.4548 1.0415 0.6050 0.6050 0.4289 0.6143 0.6143 0.7256 0.6999 0.6999 0.4698 0.4698 0.4878 0.4878 0.0633 0.0633 0.3285 0.3285 0.4576 0.0523 0.3444 0.3444 0.3900 0.3721 0.1316 0.1316 0.2875 0.2875 0.1598 0.1750 0.1789 0.1826 0.2016 0.2114 0.2561 0.2561 0.2352 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.08377536 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403452.12463396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41827829 PAW double counting = 61828.66790183 -60207.61348811 entropy T*S EENTRO = 0.00840778 eigenvalues EBANDS = -1941.66429558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.76409532 eV energy without entropy = -419.77250310 energy(sigma->0) = -419.76689792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8233 total energy-change (2. order) : 0.4445367E-02 (-0.5664609E-04) number of electron 674.0000011 magnetization 11.5869147 augmentation part 199.0823193 magnetization 9.3703989 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.143549 electrons x Angstroem Tr[quadrupol] -14435.618615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038257 eV added-field ion interaction -84.668493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19243E+01 rms(broyden)= 0.19243E+01 rms(prec ) = 0.24815E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6382 2.9849 2.2795 2.2795 2.4129 2.4129 0.9677 0.9677 0.4342 0.3509 0.3509 0.7193 0.7193 0.6465 0.6465 0.4571 0.4571 0.5006 0.5006 0.0600 0.5003 0.1348 0.1348 0.0303 0.4407 0.4037 0.4037 0.3481 0.3481 0.2464 0.2464 0.1378 0.1570 0.2879 0.2718 0.2467 0.2330 0.2330 0.1797 0.2006 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1268.94552135 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403452.48439148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.41615888 PAW double counting = 61828.42187776 -60207.36129811 entropy T*S EENTRO = 0.00820116 eigenvalues EBANDS = -1941.16567859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -419.75964996 eV energy without entropy = -419.76785112 energy(sigma->0) = -419.76238368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.2656696E+01 (-0.1057234E+00) number of electron 674.0000011 magnetization 11.5429135 augmentation part 199.2696767 magnetization 8.5425264 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.702899 electrons x Angstroem Tr[quadrupol] -14433.224889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014454 eV added-field ion interaction -47.848343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21360E+01 rms(broyden)= 0.21360E+01 rms(prec ) = 0.28372E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6296 2.9809 2.2942 2.2942 2.4063 2.4063 0.9856 0.9856 0.4212 0.3399 0.3399 0.6700 0.6700 0.7198 0.7198 0.4591 0.4591 0.4878 0.4878 0.0619 0.5300 0.1475 0.1475 0.4594 0.4594 0.0294 0.3652 0.3652 0.3078 0.3078 0.2151 0.2151 0.1420 0.2613 0.2565 0.2384 0.2384 0.1675 0.2055 0.1862 0.1862 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.78947450 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403356.53683521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.04913380 PAW double counting = 61850.95037816 -60230.17845336 entropy T*S EENTRO = 0.02391546 eigenvalues EBANDS = -2071.66052620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10295378 eV energy without entropy = -417.12686923 energy(sigma->0) = -417.11092559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17820 total energy-change (2. order) : 0.3099519E+00 (-0.9380134E-02) number of electron 674.0000011 magnetization 11.5349619 augmentation part 199.2940516 magnetization 8.5662382 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.670526 electrons x Angstroem Tr[quadrupol] -14433.182067 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013153 eV added-field ion interaction -43.644044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21398E+01 rms(broyden)= 0.21398E+01 rms(prec ) = 0.28458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6230 2.9923 2.3316 2.3316 2.3839 2.3839 0.9672 0.9672 0.4267 0.7497 0.7497 0.2889 0.2889 0.7191 0.7191 0.4483 0.4483 0.1975 0.1975 0.4872 0.4872 0.5492 0.4656 0.4656 0.0322 0.0322 0.3599 0.3599 0.2414 0.2414 0.3026 0.3026 0.1882 0.1882 0.1575 0.1575 0.1759 0.1962 0.1962 0.2261 0.2531 0.2531 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.99507339 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403347.77955805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97113557 PAW double counting = 61849.94003693 -60229.20035287 entropy T*S EENTRO = 0.02319188 eigenvalues EBANDS = -2084.20248782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79300188 eV energy without entropy = -416.81619376 energy(sigma->0) = -416.80073251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) : 0.1849032E-01 (-0.1889782E-03) number of electron 674.0000011 magnetization 11.6099603 augmentation part 199.2978530 magnetization 8.6485234 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.668162 electrons x Angstroem Tr[quadrupol] -14433.166777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013061 eV added-field ion interaction -43.490217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21391E+01 rms(broyden)= 0.21391E+01 rms(prec ) = 0.28458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6229 3.1475 2.3638 2.3638 2.3256 2.3256 1.0441 1.0441 0.4480 0.7657 0.7657 0.3085 0.7425 0.7425 0.3464 0.3464 0.4145 0.4145 0.0473 0.4973 0.4973 0.4231 0.4231 0.4598 0.4598 0.0010 0.0123 0.3230 0.3230 0.3657 0.1500 0.1500 0.1547 0.2921 0.2921 0.1769 0.1872 0.1996 0.2165 0.2270 0.2270 0.2595 0.2551 0.2551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.14899301 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403347.18586861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95691392 PAW double counting = 61849.84034570 -60229.10363496 entropy T*S EENTRO = 0.02325222 eigenvalues EBANDS = -2084.91447190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77451156 eV energy without entropy = -416.79776378 energy(sigma->0) = -416.78226230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11578 total energy-change (2. order) : 0.2858683E-01 (-0.3683331E-03) number of electron 674.0000011 magnetization 11.4619438 augmentation part 199.3092898 magnetization 8.5112507 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.659312 electrons x Angstroem Tr[quadrupol] -14433.110358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012717 eV added-field ion interaction -42.914162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21372E+01 rms(broyden)= 0.21372E+01 rms(prec ) = 0.28484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 3.1476 2.3494 2.3494 2.2984 2.2984 1.0888 1.0888 0.4573 0.3925 0.7736 0.7736 0.7461 0.7461 0.5297 0.5297 0.4032 0.4032 0.1324 0.1324 0.4735 0.4735 0.4928 0.4647 0.4647 0.0236 0.1965 0.1965 0.3573 0.3573 0.3729 0.2723 0.2723 0.3244 0.1080 0.2684 0.2684 0.1560 0.1690 0.1802 0.1987 0.2057 0.2469 0.2271 0.2271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.72539246 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403345.65887055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96615809 PAW double counting = 61851.31550883 -60230.58156314 entropy T*S EENTRO = 0.02319768 eigenvalues EBANDS = -2086.99570717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74592473 eV energy without entropy = -416.76912241 energy(sigma->0) = -416.75365729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17766 total energy-change (2. order) :-0.1554531E+00 (-0.2364132E-01) number of electron 674.0000011 magnetization 9.5762349 augmentation part 199.4129428 magnetization 6.9064027 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.729711 electrons x Angstroem Tr[quadrupol] -14433.885959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015578 eV added-field ion interaction -47.496335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21022E+01 rms(broyden)= 0.21021E+01 rms(prec ) = 0.28388E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5991 3.6957 2.0154 2.0154 1.4215 1.4215 1.1052 1.1052 0.4653 0.3716 0.6810 0.6810 0.2833 0.2833 0.6451 0.6451 0.3612 0.3612 0.6260 0.4338 0.4338 0.0106 0.4705 0.4408 0.4408 0.3455 0.3455 0.0817 0.0817 0.3076 0.2913 0.1588 0.1759 0.1759 0.2018 0.2018 0.2250 0.2250 0.2482 0.2482 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.14035784 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403366.35381223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.01115775 PAW double counting = 61849.38556500 -60228.63236111 entropy T*S EENTRO = 0.01804015 eigenvalues EBANDS = -2061.93028433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90137786 eV energy without entropy = -416.91941801 energy(sigma->0) = -416.90739124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17914 total energy-change (2. order) :-0.9548947E+00 (-0.5546153E-01) number of electron 674.0000011 magnetization 9.5236522 augmentation part 199.6554197 magnetization 8.1369869 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.745549 electrons x Angstroem Tr[quadrupol] -14435.106185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016261 eV added-field ion interaction -48.527238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22370E+01 rms(broyden)= 0.22368E+01 rms(prec ) = 0.31169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5958 3.7941 2.0201 2.0201 1.4147 1.4147 1.1040 1.1040 0.4453 0.3517 0.3621 0.3621 0.6964 0.6964 0.6690 0.6690 0.4100 0.4100 0.6296 0.0676 0.4359 0.4359 0.0090 0.4544 0.4282 0.4282 0.3501 0.3501 0.1118 0.1118 0.3063 0.2867 0.1674 0.1674 0.1604 0.1931 0.1931 0.2372 0.2372 0.2420 0.2420 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.10877145 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403386.06036371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88983611 PAW double counting = 61842.29339605 -60221.79528505 entropy T*S EENTRO = -0.00057955 eigenvalues EBANDS = -2041.75200698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85627260 eV energy without entropy = -417.85569305 energy(sigma->0) = -417.85607942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16825 total energy-change (2. order) :-0.2321273E+00 (-0.1100638E-02) number of electron 674.0000011 magnetization 9.6801857 augmentation part 199.6579259 magnetization 8.3652359 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.726780 electrons x Angstroem Tr[quadrupol] -14435.139957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015453 eV added-field ion interaction -47.305618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22764E+01 rms(broyden)= 0.22764E+01 rms(prec ) = 0.31753E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5972 3.9209 2.0262 2.0262 1.4280 1.4280 1.0963 1.0963 0.4695 0.3998 0.3998 0.5618 0.5618 0.6857 0.6857 0.6588 0.6588 0.2406 0.6572 0.1584 0.4631 0.4631 0.0397 0.0130 0.4729 0.3423 0.3423 0.4060 0.4060 0.1339 0.1339 0.3006 0.3006 0.1598 0.1667 0.1696 0.2023 0.2023 0.2398 0.2398 0.2443 0.2443 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.33119998 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403384.84390451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.85442589 PAW double counting = 61842.37202570 -60221.86635468 entropy T*S EENTRO = -0.00211249 eigenvalues EBANDS = -2044.39363883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.08839987 eV energy without entropy = -418.08628738 energy(sigma->0) = -418.08769571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17022 total energy-change (2. order) : 0.2814415E+00 (-0.6116675E-02) number of electron 674.0000011 magnetization 9.8006829 augmentation part 199.6584414 magnetization 8.4506926 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.694347 electrons x Angstroem Tr[quadrupol] -14434.842349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014104 eV added-field ion interaction -45.194570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22550E+01 rms(broyden)= 0.22550E+01 rms(prec ) = 0.31496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6005 3.9293 1.8960 1.8960 1.4104 1.4104 1.1457 1.1457 0.7158 0.7158 0.4935 0.7254 0.7254 0.3051 0.3874 0.3874 0.2418 0.2418 0.6715 0.6715 0.6121 0.4602 0.4602 0.4839 0.3556 0.3556 0.4179 0.4179 0.0124 0.1174 0.1174 0.3143 0.2822 0.2822 0.2553 0.2370 0.2370 0.2350 0.1993 0.1993 0.1477 0.1710 0.1710 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.44359614 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403377.81976560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96818762 PAW double counting = 61854.96267469 -60234.42199112 entropy T*S EENTRO = -0.00167697 eigenvalues EBANDS = -2053.39794222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80695839 eV energy without entropy = -417.80528142 energy(sigma->0) = -417.80639940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17916 total energy-change (2. order) : 0.5184958E+00 (-0.6099356E-01) number of electron 674.0000011 magnetization 8.9523950 augmentation part 199.6585898 magnetization 7.5357965 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.698086 electrons x Angstroem Tr[quadrupol] -14434.707438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014257 eV added-field ion interaction -45.437885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21739E+01 rms(broyden)= 0.21739E+01 rms(prec ) = 0.30444E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6095 4.1310 1.7466 1.7466 1.5081 1.3029 1.3029 1.1217 1.1217 0.4875 0.9352 0.3023 0.6954 0.6954 0.2434 0.2434 0.4030 0.4030 0.6853 0.6853 0.5226 0.5226 0.5283 0.5283 0.0119 0.4299 0.4299 0.3392 0.3392 0.1346 0.1346 0.2855 0.2855 0.2965 0.3033 0.1594 0.1594 0.1603 0.1884 0.1884 0.2499 0.1903 0.2261 0.2261 0.2186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.20012884 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403375.73105974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16626931 PAW double counting = 61875.83859440 -60255.14938485 entropy T*S EENTRO = 0.00025381 eigenvalues EBANDS = -2055.07322340 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28846256 eV energy without entropy = -417.28871637 energy(sigma->0) = -417.28854716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.7551131E+00 (-0.5934250E-01) number of electron 674.0000011 magnetization 9.3324397 augmentation part 199.5238741 magnetization 7.4307425 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.894548 electrons x Angstroem Tr[quadrupol] -14435.654418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023410 eV added-field ion interaction -58.225517 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20610E+01 rms(broyden)= 0.20610E+01 rms(prec ) = 0.28291E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5580 2.4353 1.4940 1.4940 1.2211 1.2211 1.1899 0.8180 0.8180 0.4133 0.6164 0.6164 0.8323 0.8323 0.6320 0.6320 0.1482 0.1482 0.5146 0.5146 0.5774 0.5774 0.4979 0.0098 0.4282 0.3608 0.3608 0.0840 0.1600 0.1600 0.3291 0.3291 0.2854 0.2380 0.2380 0.2240 0.2080 0.1559 0.1647 0.1647 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.40334325 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403405.07510602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24704542 PAW double counting = 61877.99854680 -60257.29413731 entropy T*S EENTRO = 0.00536594 eigenvalues EBANDS = -2012.27836666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53334950 eV energy without entropy = -416.53871545 energy(sigma->0) = -416.53513815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.4241278E+01 (-0.3038723E+00) number of electron 674.0000011 magnetization 7.7516328 augmentation part 200.1923113 magnetization 5.6239457 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.078361 electrons x Angstroem Tr[quadrupol] -14429.090124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000180 eV added-field ion interaction -5.334288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18545E+01 rms(broyden)= 0.18537E+01 rms(prec ) = 0.26996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5589 2.4391 1.6317 1.6317 1.1804 1.1804 1.1824 0.8272 0.8272 0.4190 0.5976 0.5976 0.8137 0.8137 0.2315 0.6204 0.6204 0.5951 0.5951 0.5856 0.5856 0.5270 0.0654 0.0654 0.0165 0.4301 0.3714 0.3714 0.3458 0.1665 0.1665 0.3104 0.3104 0.1543 0.1561 0.1599 0.1708 0.2315 0.2315 0.2363 0.2363 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31780349 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403225.89964300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.97083565 PAW double counting = 62028.04863991 -60407.09541457 entropy T*S EENTRO = -0.00243404 eigenvalues EBANDS = -2242.09181822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29207171 eV energy without entropy = -412.28963766 energy(sigma->0) = -412.29126036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1113858E+00 (-0.2430504E-01) number of electron 674.0000011 magnetization 6.6774564 augmentation part 199.7537346 magnetization 5.7471809 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.380326 electrons x Angstroem Tr[quadrupol] -14429.596518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004232 eV added-field ion interaction -28.159393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15299E+01 rms(broyden)= 0.15295E+01 rms(prec ) = 0.21611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5681 2.4179 1.6518 1.6518 1.0345 1.0345 1.2239 1.2239 0.4242 1.0724 0.5367 0.5367 0.2244 0.6523 0.6523 0.8035 0.8035 0.7234 0.7234 0.4685 0.4685 0.5331 0.5331 0.0410 0.0410 0.0465 0.4344 0.3667 0.3667 0.3512 0.3512 0.1712 0.1712 0.3059 0.1605 0.1612 0.1612 0.1719 0.2353 0.2353 0.2205 0.2361 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.48864620 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403260.03014258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94571876 PAW double counting = 61972.48216454 -60351.51502935 entropy T*S EENTRO = 0.00000701 eigenvalues EBANDS = -2184.23478118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40345755 eV energy without entropy = -412.40346455 energy(sigma->0) = -412.40345988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.2057908E+01 (-0.1046200E+00) number of electron 674.0000011 magnetization 6.2278845 augmentation part 199.7599426 magnetization 5.3747595 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.409944 electrons x Angstroem Tr[quadrupol] -14430.312873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004916 eV added-field ion interaction -29.129159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16607E+01 rms(broyden)= 0.16606E+01 rms(prec ) = 0.23612E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5740 2.4334 1.6603 1.6603 1.2081 1.2081 1.2676 1.2676 0.4281 1.0360 0.5114 0.5114 0.2192 0.6545 0.6545 0.7905 0.7905 0.7811 0.7811 0.4591 0.4591 0.5479 0.5479 0.0386 0.0386 0.4402 0.4402 0.0496 0.3410 0.3410 0.1605 0.1605 0.3474 0.3237 0.3038 0.1575 0.1575 0.1627 0.1783 0.2134 0.2374 0.2374 0.2368 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.51819540 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403267.57656781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88310163 PAW double counting = 61945.84547777 -60324.98703383 entropy T*S EENTRO = -0.00468368 eigenvalues EBANDS = -2176.59981441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46136585 eV energy without entropy = -414.45668217 energy(sigma->0) = -414.45980462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.5824513E-01 (-0.1590661E-01) number of electron 674.0000011 magnetization 5.8158224 augmentation part 199.7182400 magnetization 5.1653169 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.524884 electrons x Angstroem Tr[quadrupol] -14430.711590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008060 eV added-field ion interaction -37.296426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15675E+01 rms(broyden)= 0.15675E+01 rms(prec ) = 0.22141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5786 2.4490 1.6455 1.6455 1.3023 1.3023 1.2751 1.2751 0.4318 0.9931 0.5366 0.5366 0.8475 0.8475 0.8419 0.6431 0.6431 0.2222 0.7476 0.5137 0.5137 0.5291 0.5291 0.5038 0.0169 0.0683 0.0683 0.4349 0.3588 0.3588 0.1535 0.1535 0.3565 0.3334 0.3090 0.1501 0.1501 0.2847 0.1629 0.1764 0.1968 0.2399 0.2399 0.2362 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.34778513 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403282.98544488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.66076381 PAW double counting = 61929.13959919 -60308.32532953 entropy T*S EENTRO = -0.00459713 eigenvalues EBANDS = -2152.81234663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.51961097 eV energy without entropy = -414.51501384 energy(sigma->0) = -414.51807859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) : 0.2005488E+00 (-0.3797985E-01) number of electron 674.0000011 magnetization 2.8331902 augmentation part 199.7025845 magnetization 2.2702428 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.544564 electrons x Angstroem Tr[quadrupol] -14430.506802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008676 eV added-field ion interaction -38.694842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15351E+01 rms(broyden)= 0.15351E+01 rms(prec ) = 0.21603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5566 2.5821 1.2120 1.2120 1.3678 1.3678 1.1057 1.0761 1.0761 0.4275 0.7611 0.7611 0.2438 0.4627 0.4627 0.7786 0.5777 0.5777 0.6621 0.5060 0.5060 0.0038 0.4846 0.4189 0.3765 0.3765 0.0641 0.1342 0.1342 0.2912 0.2912 0.1277 0.1459 0.1587 0.1647 0.1918 0.1918 0.2606 0.2606 0.2272 0.2317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.94875309 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403279.11486089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.53788438 PAW double counting = 61919.24533815 -60298.51386349 entropy T*S EENTRO = -0.00550284 eigenvalues EBANDS = -2154.87676968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31906222 eV energy without entropy = -414.31355937 energy(sigma->0) = -414.31722794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2619158E+00 (-0.1013014E+00) number of electron 674.0000011 magnetization 3.0348869 augmentation part 199.7142106 magnetization 3.7186018 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -1.224208 electrons x Angstroem Tr[quadrupol] -14431.151617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043844 eV added-field ion interaction -76.030236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70916E+00 rms(broyden)= 0.70907E+00 rms(prec ) = 0.82983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5530 2.5326 1.2039 1.2039 1.3740 1.3740 1.1756 1.1756 0.4276 0.9499 0.7587 0.7587 0.2189 0.4663 0.4663 0.7862 0.6985 0.6985 0.5614 0.5614 0.5007 0.0030 0.4160 0.4160 0.3885 0.3885 0.1177 0.1177 0.0835 0.3053 0.3053 0.1424 0.1424 0.1613 0.1646 0.1837 0.2181 0.2181 0.2615 0.2615 0.2523 0.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1277.57819078 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403318.52604913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70144354 PAW double counting = 61733.97332497 -60112.91108309 entropy T*S EENTRO = 0.01639791 eigenvalues EBANDS = -2077.34933044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05714638 eV energy without entropy = -414.07354429 energy(sigma->0) = -414.06261235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.2839522E-01 (-0.2380113E-01) number of electron 674.0000011 magnetization 3.0896098 augmentation part 199.6698215 magnetization 3.7180608 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -1.264384 electrons x Angstroem Tr[quadrupol] -14431.094829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.046769 eV added-field ion interaction -86.070288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65678E+00 rms(broyden)= 0.65677E+00 rms(prec ) = 0.77338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5495 2.4030 1.4541 1.4541 1.1455 1.1455 1.2477 1.2477 0.4277 0.8925 0.8925 0.7158 0.7158 0.4794 0.4794 0.1971 0.7464 0.7464 0.5135 0.5135 0.0061 0.4162 0.4162 0.4995 0.4472 0.1230 0.1230 0.3783 0.3199 0.3199 0.1047 0.1556 0.1556 0.1477 0.1599 0.1794 0.2216 0.2216 0.2675 0.2531 0.2531 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.53521455 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403335.12901377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61472959 PAW double counting = 61751.47011847 -60130.35476599 entropy T*S EENTRO = 0.01241876 eigenvalues EBANDS = -2050.63741185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02875117 eV energy without entropy = -414.04116992 energy(sigma->0) = -414.03289075 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.7405905E+00 (-0.4310466E-01) number of electron 674.0000011 magnetization 3.2628193 augmentation part 199.6600277 magnetization 3.8731903 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.284217 electrons x Angstroem Tr[quadrupol] -14430.513505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.048247 eV added-field ion interaction -95.083559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60927E+00 rms(broyden)= 0.60927E+00 rms(prec ) = 0.71286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5531 2.3251 1.5256 1.5256 1.1454 1.1454 1.2780 1.2780 0.4261 0.9423 0.9423 0.2292 0.4750 0.4750 0.6909 0.6909 0.5333 0.5333 0.7128 0.7128 0.4844 0.4844 0.0049 0.4809 0.4809 0.1312 0.1312 0.3887 0.3462 0.3462 0.0981 0.3024 0.3024 0.1461 0.1461 0.1655 0.1769 0.1769 0.1899 0.2117 0.2567 0.2567 0.2558 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1258.52046419 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403334.30349641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97948662 PAW double counting = 61740.29875139 -60119.12543242 entropy T*S EENTRO = 0.01266223 eigenvalues EBANDS = -2042.13055531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28816064 eV energy without entropy = -413.30082287 energy(sigma->0) = -413.29238139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17908 total energy-change (2. order) : 0.1069858E+01 (-0.2783241E-01) number of electron 674.0000011 magnetization 3.0856402 augmentation part 199.6759075 magnetization 3.6715499 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.189414 electrons x Angstroem Tr[quadrupol] -14429.455885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.041387 eV added-field ion interaction -88.064319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58073E+00 rms(broyden)= 0.58072E+00 rms(prec ) = 0.67408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5657 2.3425 1.5800 1.5800 1.2103 1.2103 1.2479 1.2479 0.4303 0.9695 0.9695 0.7245 0.7245 0.7547 0.7547 0.2160 0.4423 0.4423 0.7478 0.7478 0.5035 0.5035 0.0051 0.5001 0.3846 0.3846 0.4040 0.4040 0.1304 0.1304 0.1047 0.1047 0.3103 0.3103 0.2947 0.1485 0.1575 0.1668 0.2006 0.2006 0.2576 0.2576 0.2263 0.2263 0.2317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1265.54656518 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403306.67347814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37692252 PAW double counting = 61737.82078848 -60116.65161841 entropy T*S EENTRO = 0.01320267 eigenvalues EBANDS = -2076.11064415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.21830277 eV energy without entropy = -412.23150544 energy(sigma->0) = -412.22270366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1583703E+01 (-0.4487477E-01) number of electron 674.0000011 magnetization 2.2754708 augmentation part 199.7001618 magnetization 2.8856524 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -1.047595 electrons x Angstroem Tr[quadrupol] -14428.022069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032106 eV added-field ion interaction -77.564056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57874E+00 rms(broyden)= 0.57874E+00 rms(prec ) = 0.66561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5602 2.2615 1.3814 1.3814 1.3454 1.3454 1.1799 1.1799 0.4197 0.2129 0.8492 0.8492 0.5605 0.5605 0.8058 0.6668 0.6668 0.5298 0.5298 0.4870 0.4870 0.4089 0.4089 0.0790 0.0790 0.4394 0.0644 0.0730 0.3673 0.3117 0.3117 0.2995 0.1512 0.1512 0.1791 0.2629 0.2117 0.2117 0.2364 0.2303 0.2311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.05610937 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403266.19914007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16401729 PAW double counting = 61721.90823257 -60100.76181414 entropy T*S EENTRO = 0.01398771 eigenvalues EBANDS = -2126.27595119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63459939 eV energy without entropy = -410.64858710 energy(sigma->0) = -410.63926196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1268447E+01 (-0.4603997E-01) number of electron 674.0000011 magnetization 2.0652592 augmentation part 199.7162253 magnetization 2.7729312 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.972742 electrons x Angstroem Tr[quadrupol] -14427.338236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027682 eV added-field ion interaction -66.217337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56833E+00 rms(broyden)= 0.56832E+00 rms(prec ) = 0.64940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5599 2.2622 1.3404 1.3404 1.3056 1.3056 1.2700 1.2700 0.4209 0.2141 0.5421 0.5421 0.8359 0.8359 0.7063 0.7063 0.7812 0.6117 0.6117 0.5086 0.5086 0.4275 0.4275 0.0723 0.0723 0.4246 0.0549 0.0721 0.3793 0.3056 0.3056 0.3106 0.3106 0.1522 0.1663 0.1686 0.2649 0.2099 0.2099 0.2336 0.2336 0.2340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.40725205 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403239.66504636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77016854 PAW double counting = 61683.95211406 -60062.72592628 entropy T*S EENTRO = 0.01294054 eigenvalues EBANDS = -2163.57761367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.36615205 eV energy without entropy = -409.37909259 energy(sigma->0) = -409.37046556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17917 total energy-change (2. order) : 0.5791548E+00 (-0.7789696E-02) number of electron 674.0000011 magnetization 1.8511673 augmentation part 199.7218062 magnetization 2.5661794 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.916851 electrons x Angstroem Tr[quadrupol] -14426.722647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024592 eV added-field ion interaction -62.412685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57597E+00 rms(broyden)= 0.57596E+00 rms(prec ) = 0.65661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5629 2.1948 1.6220 1.3620 1.3620 1.2384 1.2384 0.4156 1.2092 0.2083 0.5558 0.5558 0.7779 0.7779 0.6777 0.6777 0.8048 0.8048 0.7791 0.5308 0.5308 0.4281 0.4281 0.0274 0.0759 0.0759 0.0774 0.4089 0.3882 0.3882 0.1455 0.2904 0.2904 0.3066 0.1591 0.1802 0.2781 0.2103 0.2103 0.2343 0.2343 0.2450 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.21499419 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403224.07562993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.11749400 PAW double counting = 61668.54432760 -60047.30690091 entropy T*S EENTRO = 0.01272518 eigenvalues EBANDS = -2182.75396645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.78699724 eV energy without entropy = -408.79972243 energy(sigma->0) = -408.79123897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17911 total energy-change (2. order) : 0.9924389E+00 (-0.1880267E-01) number of electron 674.0000011 magnetization 1.6898180 augmentation part 199.7352520 magnetization 2.4230272 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.791869 electrons x Angstroem Tr[quadrupol] -14425.310224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018344 eV added-field ion interaction -53.904829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58922E+00 rms(broyden)= 0.58922E+00 rms(prec ) = 0.66338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5678 1.8765 1.8765 1.6062 1.6062 1.1492 1.1492 1.1746 0.4147 0.8466 0.8466 0.8950 0.8950 0.5709 0.5709 0.7851 0.6543 0.6543 0.1410 0.5331 0.5331 0.4296 0.4296 0.0153 0.0900 0.0900 0.0860 0.3515 0.3515 0.4090 0.3903 0.3752 0.1282 0.1489 0.2992 0.2992 0.1751 0.1896 0.2170 0.2170 0.2576 0.2392 0.2334 0.2142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.72909781 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403187.77329093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59581681 PAW double counting = 61644.09434420 -60022.84085431 entropy T*S EENTRO = 0.01270397 eigenvalues EBANDS = -2227.07233495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.79455832 eV energy without entropy = -407.80726229 energy(sigma->0) = -407.79879298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16757 total energy-change (2. order) : 0.8798983E-01 (-0.3119524E-02) number of electron 674.0000011 magnetization 1.5742503 augmentation part 199.7315307 magnetization 2.3256823 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.785415 electrons x Angstroem Tr[quadrupol] -14425.090946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018047 eV added-field ion interaction -55.808854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60292E+00 rms(broyden)= 0.60292E+00 rms(prec ) = 0.67774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5702 1.7709 1.7709 1.6966 1.6966 1.1977 1.1977 1.1496 0.9512 0.9512 0.4164 0.9392 0.9392 0.6077 0.6077 0.7759 0.6356 0.6356 0.0907 0.0907 0.5373 0.5373 0.4201 0.4201 0.3811 0.3811 0.4018 0.4018 0.0925 0.0925 0.3645 0.0784 0.2910 0.2910 0.1382 0.2084 0.2084 0.1705 0.1705 0.1889 0.2527 0.2527 0.2339 0.2339 0.2174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.82537000 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403185.89894168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.65200984 PAW double counting = 61634.11954685 -60012.84712414 entropy T*S EENTRO = 0.01253291 eigenvalues EBANDS = -2227.02992134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.70656849 eV energy without entropy = -407.71910140 energy(sigma->0) = -407.71074613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15473 total energy-change (2. order) :-0.8078277E-01 (-0.1416495E-02) number of electron 674.0000011 magnetization 1.5881224 augmentation part 199.7275322 magnetization 2.3540601 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.804460 electrons x Angstroem Tr[quadrupol] -14425.260542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018932 eV added-field ion interaction -57.162100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60788E+00 rms(broyden)= 0.60788E+00 rms(prec ) = 0.68370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5689 2.0396 1.5927 1.5927 1.2696 1.2696 1.1150 0.7584 0.7584 0.3394 0.8945 0.8945 0.9169 0.8908 0.7949 0.1959 0.6384 0.6384 0.5075 0.5075 0.0182 0.3451 0.3451 0.4580 0.1025 0.1025 0.4127 0.0896 0.3182 0.3182 0.3333 0.1522 0.2987 0.2827 0.2827 0.1777 0.1906 0.2131 0.2131 0.2452 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.47123836 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403190.65991234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63460300 PAW double counting = 61629.26685359 -60007.96492895 entropy T*S EENTRO = 0.01244327 eigenvalues EBANDS = -2221.00760726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.78735125 eV energy without entropy = -407.79979453 energy(sigma->0) = -407.79149901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) :-0.4803103E+00 (-0.6946446E-02) number of electron 674.0000011 magnetization 1.0044738 augmentation part 199.6921192 magnetization 1.7797061 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.966597 electrons x Angstroem Tr[quadrupol] -14426.636963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027333 eV added-field ion interaction -68.683003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60656E+00 rms(broyden)= 0.60655E+00 rms(prec ) = 0.68738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5667 2.0993 1.6238 1.6238 1.2718 1.2718 0.7718 0.7718 1.1144 0.3318 0.8829 0.8829 0.9200 0.9200 0.2088 0.7968 0.6359 0.6359 0.4840 0.4840 0.0175 0.0862 0.0862 0.4808 0.4209 0.4209 0.0954 0.3949 0.2775 0.2775 0.3481 0.1525 0.3043 0.3043 0.2819 0.2819 0.1777 0.1867 0.2274 0.2274 0.2256 0.2256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.94193435 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403232.86707455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63283164 PAW double counting = 61632.88757801 -60011.54346693 entropy T*S EENTRO = 0.01221991 eigenvalues EBANDS = -2167.79164301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.26766152 eV energy without entropy = -408.27988143 energy(sigma->0) = -408.27173482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) : 0.6415531E+00 (-0.1467479E-01) number of electron 674.0000011 magnetization 0.9098896 augmentation part 199.6876080 magnetization 1.7517718 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.957166 electrons x Angstroem Tr[quadrupol] -14426.411078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026802 eV added-field ion interaction -70.868679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65300E+00 rms(broyden)= 0.65300E+00 rms(prec ) = 0.73262E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5638 2.0568 1.5765 1.5765 1.3241 1.3241 1.1404 0.3732 0.3732 0.7176 0.7176 0.9043 0.9043 0.9143 0.9143 0.7604 0.6393 0.6393 0.5646 0.5646 0.5389 0.4781 0.0010 0.1255 0.1255 0.4325 0.0844 0.0844 0.3642 0.3642 0.1357 0.2635 0.2635 0.1844 0.1844 0.2025 0.2025 0.2853 0.2853 0.3072 0.2947 0.2528 0.2330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1282.75678973 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403229.63151992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.15842408 PAW double counting = 61604.79963620 -59983.38166582 entropy T*S EENTRO = 0.01201588 eigenvalues EBANDS = -2168.79974761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.62610839 eV energy without entropy = -407.63812428 energy(sigma->0) = -407.63011369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15405 total energy-change (2. order) : 0.1274646E+00 (-0.8122858E-03) number of electron 674.0000011 magnetization 0.8797674 augmentation part 199.6828261 magnetization 1.7363446 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.972450 electrons x Angstroem Tr[quadrupol] -14426.499309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027665 eV added-field ion interaction -72.000351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66001E+00 rms(broyden)= 0.66001E+00 rms(prec ) = 0.73934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5702 2.0863 2.0863 1.4237 1.4237 0.7272 0.4912 1.0961 1.0961 0.9189 0.9189 0.9193 0.9193 0.6430 0.6430 0.7164 0.7164 0.5773 0.5773 0.6149 0.6149 0.1140 0.1140 0.4810 0.0142 0.0318 0.0561 0.4414 0.3605 0.3605 0.1413 0.2769 0.2769 0.1816 0.1816 0.1834 0.2087 0.2087 0.3113 0.2889 0.2889 0.2930 0.2573 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.62425478 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403232.92937498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.28968597 PAW double counting = 61600.73401334 -59979.30025403 entropy T*S EENTRO = 0.01197143 eigenvalues EBANDS = -2164.38889940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.49864382 eV energy without entropy = -407.51061525 energy(sigma->0) = -407.50263430 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11875 total energy-change (2. order) : 0.7182105E-01 (-0.2391032E-03) number of electron 674.0000011 magnetization 1.0986573 augmentation part 199.6798511 magnetization 1.9593669 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.981138 electrons x Angstroem Tr[quadrupol] -14426.564667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028162 eV added-field ion interaction -72.643600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66474E+00 rms(broyden)= 0.66474E+00 rms(prec ) = 0.74426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5887 2.0958 2.0958 1.1674 1.5300 1.5300 0.4063 0.4063 1.0769 1.0591 0.9183 0.9183 0.7597 0.7597 0.9237 0.9237 0.6450 0.6450 0.6138 0.6138 0.6305 0.5695 0.0163 0.0819 0.0819 0.4319 0.4319 0.0741 0.4143 0.3263 0.3263 0.3339 0.3135 0.3135 0.2848 0.2848 0.2308 0.2308 0.1631 0.1762 0.1823 0.2574 0.2052 0.2176 0.2337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1280.98050880 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403235.20707819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.37427398 PAW double counting = 61599.41821540 -59977.97699311 entropy T*S EENTRO = 0.01196663 eigenvalues EBANDS = -2161.48767534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.42682277 eV energy without entropy = -407.43878939 energy(sigma->0) = -407.43081164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17684 total energy-change (2. order) :-0.6088979E+00 (-0.1231944E-01) number of electron 674.0000011 magnetization 3.0999230 augmentation part 199.7013317 magnetization 3.9337067 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.927544 electrons x Angstroem Tr[quadrupol] -14426.125427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025169 eV added-field ion interaction -68.675503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62688E+00 rms(broyden)= 0.62688E+00 rms(prec ) = 0.70479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5625 1.9472 1.5792 1.5792 1.3191 0.8595 0.8595 1.1305 1.1305 0.8845 0.8845 0.9434 0.8206 0.8206 0.2557 0.6639 0.5439 0.5439 0.3722 0.3722 0.0164 0.0675 0.0675 0.4458 0.4458 0.0846 0.4127 0.1527 0.2571 0.2571 0.3279 0.3063 0.3063 0.3089 0.2888 0.2442 0.1853 0.2040 0.2040 0.2039 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.95159872 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403219.79767856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.69546572 PAW double counting = 61609.89016523 -59988.50061577 entropy T*S EENTRO = 0.01214419 eigenvalues EBANDS = -2180.74675926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.03572066 eV energy without entropy = -408.04786485 energy(sigma->0) = -408.03976873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2108990E+01 (-0.7719648E+00) number of electron 674.0000011 magnetization 2.8721372 augmentation part 199.8484280 magnetization 3.4354790 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.549495 electrons x Angstroem Tr[quadrupol] -14423.145918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008833 eV added-field ion interaction -39.045210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59527E+00 rms(broyden)= 0.59517E+00 rms(prec ) = 0.64685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5522 1.9241 1.5602 1.5602 1.3220 0.8393 0.8393 1.1211 1.1211 0.8893 0.8893 0.2571 0.9591 0.8256 0.8256 0.5889 0.5889 0.4089 0.4089 0.0406 0.0406 0.4574 0.4574 0.4819 0.0451 0.0566 0.4192 0.3433 0.3209 0.3209 0.1508 0.3056 0.2523 0.2523 0.2669 0.2669 0.2442 0.1851 0.1996 0.1996 0.2030 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.59822716 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403115.10037942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04353273 PAW double counting = 61705.55938842 -60084.61324257 entropy T*S EENTRO = 0.01226970 eigenvalues EBANDS = -2314.10446580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.14471070 eV energy without entropy = -410.15698040 energy(sigma->0) = -410.14880060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17805 total energy-change (2. order) : 0.3598355E+00 (-0.4230632E-01) number of electron 674.0000011 magnetization 2.8200441 augmentation part 199.8306507 magnetization 3.4013185 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.581554 electrons x Angstroem Tr[quadrupol] -14423.533487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009894 eV added-field ion interaction -39.588061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60041E+00 rms(broyden)= 0.60039E+00 rms(prec ) = 0.65290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5593 1.9041 1.5720 1.5720 1.2308 1.1797 1.1797 0.3722 0.8043 0.8043 0.9776 0.8984 0.8984 0.8405 0.8405 0.5771 0.5771 0.6253 0.6253 0.0212 0.0502 0.0502 0.4851 0.2982 0.2982 0.4131 0.4131 0.4225 0.0995 0.3537 0.2514 0.2514 0.3057 0.3057 0.3068 0.2865 0.1533 0.2441 0.1836 0.2105 0.2105 0.1991 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.05431550 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403121.47122304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24032531 PAW double counting = 61710.07486929 -60089.14584820 entropy T*S EENTRO = 0.01207935 eigenvalues EBANDS = -2307.00935250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.78487521 eV energy without entropy = -409.79695456 energy(sigma->0) = -409.78890166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17704 total energy-change (2. order) :-0.1773057E+00 (-0.5208391E-01) number of electron 674.0000011 magnetization 2.5998279 augmentation part 199.8341857 magnetization 3.1863668 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.586182 electrons x Angstroem Tr[quadrupol] -14423.690707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010052 eV added-field ion interaction -39.903125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60939E+00 rms(broyden)= 0.60938E+00 rms(prec ) = 0.66130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5657 1.8884 1.4737 1.4737 0.6766 0.6766 1.2857 1.1593 1.0632 1.0632 1.0766 0.9089 0.9089 0.2999 0.7244 0.7244 0.7547 0.7547 0.7314 0.4651 0.4651 0.0038 0.0590 0.0590 0.4451 0.4451 0.4560 0.4560 0.0943 0.3593 0.1511 0.2922 0.2922 0.3111 0.3111 0.2851 0.2311 0.2311 0.1793 0.1986 0.1986 0.2081 0.2501 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.73909328 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403122.59165220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03622731 PAW double counting = 61716.63344153 -60095.71549193 entropy T*S EENTRO = 0.01183083 eigenvalues EBANDS = -2305.53558876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96218087 eV energy without entropy = -409.97401170 energy(sigma->0) = -409.96612448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17513 total energy-change (2. order) : 0.2107356E+00 (-0.2349232E-01) number of electron 674.0000011 magnetization 2.3287408 augmentation part 199.8392247 magnetization 2.9457156 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.585604 electrons x Angstroem Tr[quadrupol] -14423.694088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010032 eV added-field ion interaction -39.863778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62287E+00 rms(broyden)= 0.62287E+00 rms(prec ) = 0.67304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5761 1.9698 1.4347 1.4347 0.9185 0.9185 1.2503 0.9647 0.9647 1.1188 1.1188 1.1307 1.0928 0.3278 0.7013 0.7013 0.7565 0.7565 0.7322 0.4854 0.4854 0.0043 0.0562 0.0562 0.4392 0.4392 0.4582 0.4582 0.1015 0.3585 0.3067 0.3067 0.1529 0.2362 0.2362 0.1820 0.1949 0.2106 0.2106 0.2211 0.2408 0.3060 0.3060 0.3091 0.2923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.77846047 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403120.01183652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07237445 PAW double counting = 61712.46697964 -60091.55326885 entropy T*S EENTRO = 0.01155038 eigenvalues EBANDS = -2307.97566391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75144526 eV energy without entropy = -409.76299564 energy(sigma->0) = -409.75529538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17684 total energy-change (2. order) :-0.1069166E+00 (-0.2605759E-01) number of electron 674.0000011 magnetization 3.1070703 augmentation part 199.8285788 magnetization 3.7641061 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.656207 electrons x Angstroem Tr[quadrupol] -14424.271773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012597 eV added-field ion interaction -44.669913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62380E+00 rms(broyden)= 0.62379E+00 rms(prec ) = 0.67623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5814 1.8401 1.5044 1.5044 1.0796 1.0796 1.3110 1.3110 1.1325 0.9773 0.9773 0.9229 0.9229 0.1970 0.7458 0.7458 0.6514 0.4012 0.4012 0.4782 0.4782 0.0756 0.0756 0.4426 0.0561 0.3447 0.3447 0.1446 0.1446 0.2993 0.2993 0.3091 0.2942 0.2507 0.2507 0.2408 0.2408 0.1734 0.2143 0.1974 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.96976064 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403134.53627006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07479240 PAW double counting = 61706.72854873 -60085.79613121 entropy T*S EENTRO = 0.01162962 eigenvalues EBANDS = -2288.77065105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85836187 eV energy without entropy = -409.86999149 energy(sigma->0) = -409.86223841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17919 total energy-change (2. order) :-0.1240504E+00 (-0.5358551E-01) number of electron 674.0000011 magnetization 3.1286500 augmentation part 199.8170474 magnetization 3.6799112 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.611608 electrons x Angstroem Tr[quadrupol] -14423.936374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010943 eV added-field ion interaction -41.633948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56113E+00 rms(broyden)= 0.56113E+00 rms(prec ) = 0.61727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5922 1.8819 1.4957 1.4957 1.1829 1.1829 1.3300 1.3300 1.1198 0.9950 0.9950 0.2497 0.9674 0.9674 0.7461 0.7402 0.7402 0.4715 0.4715 0.4882 0.4882 0.0847 0.0847 0.4130 0.4130 0.0610 0.3204 0.3204 0.3136 0.3136 0.1496 0.1496 0.2958 0.2920 0.2476 0.2476 0.1695 0.2289 0.2289 0.2177 0.1949 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.00738004 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403132.45511605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09214016 PAW double counting = 61733.64375058 -60112.65071174 entropy T*S EENTRO = 0.01197547 eigenvalues EBANDS = -2294.09178980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98241226 eV energy without entropy = -409.99438773 energy(sigma->0) = -409.98640409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17832 total energy-change (2. order) : 0.3685991E+00 (-0.4142674E-01) number of electron 674.0000011 magnetization 3.1082947 augmentation part 199.8142494 magnetization 3.6608748 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.620619 electrons x Angstroem Tr[quadrupol] -14424.065567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011268 eV added-field ion interaction -42.247363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54809E+00 rms(broyden)= 0.54808E+00 rms(prec ) = 0.60492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5941 1.8491 1.4623 1.4623 1.2046 1.2046 1.3664 1.3664 1.0692 1.0692 1.1129 0.9924 0.9924 0.2561 0.7579 0.7511 0.7511 0.5316 0.5316 0.4966 0.4966 0.0454 0.0734 0.0734 0.4312 0.3974 0.3974 0.3203 0.3203 0.1763 0.1763 0.1426 0.2608 0.2608 0.2812 0.2812 0.2946 0.2915 0.1723 0.2286 0.2123 0.1956 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.39363939 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403134.80715695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26600985 PAW double counting = 61734.14519465 -60113.14375550 entropy T*S EENTRO = 0.01245764 eigenvalues EBANDS = -2290.94016127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61381311 eV energy without entropy = -409.62627076 energy(sigma->0) = -409.61796566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16335 total energy-change (2. order) : 0.1794146E+00 (-0.7484006E-02) number of electron 674.0000011 magnetization 3.2512205 augmentation part 199.8161272 magnetization 3.8032874 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.615535 electrons x Angstroem Tr[quadrupol] -14424.249081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011084 eV added-field ion interaction -38.228244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54516E+00 rms(broyden)= 0.54516E+00 rms(prec ) = 0.60187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6198 2.0851 1.5046 1.5046 1.4767 1.4767 1.3194 1.3194 1.2057 1.1040 1.1040 1.0022 1.0022 0.2758 0.8056 0.8056 0.6576 0.6576 0.7101 0.5170 0.5170 0.4720 0.0958 0.0958 0.4074 0.4074 0.0642 0.2999 0.2999 0.3051 0.3051 0.2788 0.2788 0.2854 0.2495 0.2495 0.1586 0.1586 0.1614 0.2491 0.1810 0.1983 0.1983 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.41294251 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403132.46308697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.34410258 PAW double counting = 61733.41491414 -60112.40851190 entropy T*S EENTRO = 0.01234348 eigenvalues EBANDS = -2297.20706141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.43439850 eV energy without entropy = -409.44674198 energy(sigma->0) = -409.43851299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17633 total energy-change (2. order) : 0.3043578E+00 (-0.3110840E-01) number of electron 674.0000011 magnetization 3.2229237 augmentation part 199.8260371 magnetization 3.7502001 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.570457 electrons x Angstroem Tr[quadrupol] -14423.988447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009520 eV added-field ion interaction -32.024578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52557E+00 rms(broyden)= 0.52557E+00 rms(prec ) = 0.58156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6315 2.2570 1.7694 1.7694 1.4883 1.4883 1.4172 1.2451 1.2451 1.1077 1.1077 0.9605 0.9605 0.8181 0.8181 0.1670 0.7651 0.6723 0.6723 0.5271 0.5271 0.5068 0.2787 0.2787 0.0685 0.1400 0.1400 0.1186 0.3951 0.3951 0.1659 0.1659 0.2624 0.2624 0.3278 0.3278 0.2742 0.2742 0.3021 0.2844 0.2467 0.1753 0.2169 0.2006 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.61817301 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403120.69030841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43014913 PAW double counting = 61733.99989223 -60112.97101018 entropy T*S EENTRO = 0.01234274 eigenvalues EBANDS = -2314.98923828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13004069 eV energy without entropy = -409.14238344 energy(sigma->0) = -409.13415494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17119 total energy-change (2. order) : 0.3776762E+00 (-0.1658597E-01) number of electron 674.0000011 magnetization 2.5634781 augmentation part 199.8316400 magnetization 3.0924748 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.555812 electrons x Angstroem Tr[quadrupol] -14423.890155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009038 eV added-field ion interaction -29.544085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51869E+00 rms(broyden)= 0.51868E+00 rms(prec ) = 0.57412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 2.2364 1.4946 1.4946 1.5704 1.4286 1.4286 1.3470 1.0316 1.0316 1.1032 1.0048 0.9155 0.8652 0.6912 0.6912 0.6438 0.5849 0.5849 0.0317 0.0317 0.3545 0.3545 0.4738 0.1235 0.1235 0.4016 0.1607 0.1782 0.2199 0.2199 0.2023 0.2127 0.3446 0.3358 0.2428 0.3087 0.2898 0.2898 0.2723 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.09914789 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403115.57162356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58941815 PAW double counting = 61732.94411865 -60111.90578628 entropy T*S EENTRO = 0.01231021 eigenvalues EBANDS = -2322.37990859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.75236447 eV energy without entropy = -408.76467467 energy(sigma->0) = -408.75646787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) : 0.4798321E+01 (-0.8186272E+00) number of electron 674.0000011 magnetization 2.6115887 augmentation part 199.8276058 magnetization 3.2295027 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.665751 electrons x Angstroem Tr[quadrupol] -14424.371777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012966 eV added-field ion interaction -47.305962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54941E+00 rms(broyden)= 0.54932E+00 rms(prec ) = 0.60710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6253 2.2291 1.2430 1.2430 1.5495 1.4226 1.4226 1.3351 0.9801 0.9801 1.1073 1.0354 0.9331 0.7974 0.7974 0.8382 0.6471 0.5749 0.5749 0.0527 0.0527 0.4089 0.4089 0.1218 0.1218 0.4710 0.4298 0.1484 0.1626 0.1953 0.1981 0.2263 0.2263 0.3534 0.3534 0.2344 0.3089 0.3089 0.3107 0.2900 0.2698 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.33334217 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403135.59601073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.03889037 PAW double counting = 61701.18884675 -60079.95869048 entropy T*S EENTRO = 0.01187134 eigenvalues EBANDS = -2283.43225237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.95404389 eV energy without entropy = -403.96591523 energy(sigma->0) = -403.95800100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17868 total energy-change (2. order) :-0.2790274E+00 (-0.1887797E-01) number of electron 674.0000011 magnetization 2.3935907 augmentation part 199.8103296 magnetization 3.0026901 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.673281 electrons x Angstroem Tr[quadrupol] -14424.096339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013261 eV added-field ion interaction -53.867444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56445E+00 rms(broyden)= 0.56445E+00 rms(prec ) = 0.62302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6248 2.2735 1.5399 1.5399 1.5601 1.2006 1.2006 1.0505 1.0505 1.1068 1.1068 1.0376 0.8132 0.8132 0.9152 0.8318 0.7433 0.1119 0.1119 0.5435 0.5435 0.4283 0.4283 0.0782 0.0782 0.4782 0.4615 0.3774 0.3774 0.1607 0.1695 0.1849 0.1981 0.2173 0.2361 0.2361 0.3231 0.3231 0.3169 0.2461 0.2885 0.2684 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.77156557 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403135.40164174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.89086789 PAW double counting = 61702.92678463 -60081.68814106 entropy T*S EENTRO = 0.01154465 eigenvalues EBANDS = -2277.20401032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.23307130 eV energy without entropy = -404.24461595 energy(sigma->0) = -404.23691952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17498 total energy-change (2. order) : 0.1309911E-01 (-0.5832660E-02) number of electron 674.0000011 magnetization 2.2533811 augmentation part 199.8093645 magnetization 2.8885998 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.696250 electrons x Angstroem Tr[quadrupol] -14424.235733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014182 eV added-field ion interaction -57.782455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57705E+00 rms(broyden)= 0.57705E+00 rms(prec ) = 0.63518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 2.3911 1.5834 1.5834 1.5833 1.1180 1.1180 1.0967 1.0967 0.9138 0.9138 1.0825 1.0825 1.0635 0.9038 0.8205 0.8205 0.5454 0.5454 0.0923 0.0923 0.5224 0.0844 0.0844 0.4671 0.4671 0.4524 0.3678 0.3678 0.2756 0.2756 0.1668 0.1707 0.3171 0.3089 0.3089 0.1964 0.2077 0.2324 0.2324 0.2389 0.2690 0.2820 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.85563449 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403141.61205350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.92874463 PAW double counting = 61698.13081499 -60076.91304933 entropy T*S EENTRO = 0.01157254 eigenvalues EBANDS = -2267.08159508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.21997219 eV energy without entropy = -404.23154474 energy(sigma->0) = -404.22382971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16990 total energy-change (2. order) : 0.1346221E+00 (-0.4649360E-02) number of electron 674.0000011 magnetization 2.1991312 augmentation part 199.8087363 magnetization 2.8546772 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.730255 electrons x Angstroem Tr[quadrupol] -14424.081981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015601 eV added-field ion interaction -67.140977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58839E+00 rms(broyden)= 0.58839E+00 rms(prec ) = 0.64615E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6415 2.5008 1.1279 1.1279 1.5987 1.5232 1.5232 1.1433 1.1433 1.1255 1.1255 1.1118 1.1118 1.0570 0.8989 0.7959 0.7013 0.7013 0.6040 0.6040 0.0424 0.0424 0.5440 0.5440 0.4711 0.3655 0.3655 0.1042 0.1042 0.3436 0.3436 0.1655 0.1655 0.3086 0.3086 0.3182 0.1987 0.2035 0.2113 0.2434 0.2434 0.2362 0.2849 0.2689 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.49569332 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403148.10261296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.04129243 PAW double counting = 61692.66881237 -60071.45319799 entropy T*S EENTRO = 0.01154593 eigenvalues EBANDS = -2251.20684224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.08535007 eV energy without entropy = -404.09689600 energy(sigma->0) = -404.08919871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15293 total energy-change (2. order) :-0.6630622E-01 (-0.1013283E-02) number of electron 674.0000011 magnetization 2.6039431 augmentation part 199.8049176 magnetization 3.2631344 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.739196 electrons x Angstroem Tr[quadrupol] -14423.886880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015985 eV added-field ion interaction -72.373960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58968E+00 rms(broyden)= 0.58968E+00 rms(prec ) = 0.64788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 2.0758 1.1596 1.1596 1.5524 1.5524 1.2250 1.2250 1.2162 0.9354 0.9354 1.0945 0.9968 0.9252 0.9252 0.6131 0.6131 0.5815 0.5815 0.4732 0.4732 0.1497 0.1497 0.0999 0.0999 0.4610 0.3123 0.3123 0.3620 0.3597 0.1718 0.2045 0.2045 0.1982 0.2082 0.3164 0.3164 0.2422 0.2696 0.2791 0.2847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.26232603 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403148.68646726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.00072083 PAW double counting = 61692.09804384 -60070.89502267 entropy T*S EENTRO = 0.01154499 eigenvalues EBANDS = -2245.40276113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.15165629 eV energy without entropy = -404.16320128 energy(sigma->0) = -404.15550462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.5712323E+00 (-0.3749181E+00) number of electron 674.0000011 magnetization 1.9085214 augmentation part 199.8308797 magnetization 2.5163949 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.560382 electrons x Angstroem Tr[quadrupol] -14422.751117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009187 eV added-field ion interaction -49.850530 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57189E+00 rms(broyden)= 0.57187E+00 rms(prec ) = 0.63949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6305 2.0690 1.2717 1.2717 1.5201 1.5201 1.2143 1.2143 1.2367 1.0755 1.0755 0.8945 0.8945 0.9266 0.9266 0.8152 0.6069 0.5314 0.5314 0.4083 0.4083 0.1561 0.1561 0.0794 0.4395 0.4395 0.1175 0.3761 0.3761 0.3090 0.3090 0.1716 0.1896 0.1977 0.2014 0.2355 0.2355 0.3132 0.2971 0.2719 0.2819 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.79255383 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403104.31802838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.93118058 PAW double counting = 61740.09070995 -60118.80379024 entropy T*S EENTRO = 0.01038412 eigenvalues EBANDS = -2312.88585749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.72288856 eV energy without entropy = -404.73327268 energy(sigma->0) = -404.72634993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4375819E+00 (-0.1804153E-01) number of electron 674.0000011 magnetization 0.3791627 augmentation part 199.8087065 magnetization 1.0785003 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.606794 electrons x Angstroem Tr[quadrupol] -14422.828628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010772 eV added-field ion interaction -55.789697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53518E+00 rms(broyden)= 0.53518E+00 rms(prec ) = 0.60630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 2.0905 1.3665 1.3665 1.5547 1.5547 1.2270 1.2270 1.2388 1.2388 1.0913 0.8212 0.8212 0.8978 0.8978 0.8201 0.5575 0.5575 0.7047 0.4835 0.4835 0.4951 0.4951 0.1654 0.1654 0.0747 0.1276 0.3937 0.3663 0.3008 0.3008 0.3240 0.3240 0.1706 0.1901 0.1901 0.2010 0.2364 0.2364 0.2935 0.2849 0.2660 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.85180272 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403111.84614348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.53489445 PAW double counting = 61719.59198278 -60098.38909946 entropy T*S EENTRO = 0.00998151 eigenvalues EBANDS = -2299.37384804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.16047045 eV energy without entropy = -405.17045197 energy(sigma->0) = -405.16379763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1980050E+01 (-0.8158016E-01) number of electron 674.0000011 magnetization -0.8992467 augmentation part 199.8095024 magnetization -0.0094954 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.588338 electrons x Angstroem Tr[quadrupol] -14422.432249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010126 eV added-field ion interaction -57.603624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52431E+00 rms(broyden)= 0.52430E+00 rms(prec ) = 0.58746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6496 2.0524 1.4081 1.4081 1.6523 1.6523 1.3319 1.3319 1.1482 1.1482 1.1167 0.8417 0.8417 0.9388 0.9388 0.8932 0.8670 0.6024 0.6024 0.5459 0.5459 0.4272 0.4272 0.1465 0.1465 0.0830 0.1195 0.4100 0.4100 0.2998 0.2998 0.3504 0.3208 0.3208 0.1702 0.1938 0.1968 0.2000 0.2343 0.2343 0.2462 0.2806 0.2806 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.03852100 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403105.10238265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.60681316 PAW double counting = 61691.01481608 -60069.94882419 entropy T*S EENTRO = 0.01171039 eigenvalues EBANDS = -2304.22113334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.14052047 eV energy without entropy = -407.15223086 energy(sigma->0) = -407.14442393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.8208668E+00 (-0.5850621E-01) number of electron 674.0000011 magnetization -1.4051050 augmentation part 199.8354240 magnetization -0.3466570 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.471802 electrons x Angstroem Tr[quadrupol] -14421.194453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006512 eV added-field ion interaction -50.416724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50964E+00 rms(broyden)= 0.50963E+00 rms(prec ) = 0.56813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6593 1.8778 1.8778 1.3500 1.3500 1.7379 1.5118 1.5118 1.0464 1.0464 1.2511 0.9872 0.9872 1.0173 1.0173 0.8762 0.8762 0.5931 0.5931 0.5321 0.5321 0.4144 0.4144 0.1533 0.1533 0.0771 0.4654 0.4236 0.1279 0.3842 0.3395 0.3255 0.3255 0.2506 0.2506 0.1709 0.1883 0.2002 0.2086 0.2086 0.2985 0.2581 0.2581 0.2768 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.22903442 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403071.13322003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.49632947 PAW double counting = 61674.17886366 -60053.18865149 entropy T*S EENTRO = 0.01298984 eigenvalues EBANDS = -2345.01669219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.96138725 eV energy without entropy = -407.97437710 energy(sigma->0) = -407.96571720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17914 total energy-change (2. order) : 0.8952815E-01 (-0.2419256E-01) number of electron 674.0000011 magnetization 1.5277139 augmentation part 199.8754302 magnetization 2.6648142 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.314369 electrons x Angstroem Tr[quadrupol] -14419.900256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002891 eV added-field ion interaction -34.531386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48531E+00 rms(broyden)= 0.48531E+00 rms(prec ) = 0.53937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6458 1.7543 1.7543 1.0913 1.0913 1.5493 1.4807 1.4807 1.0492 1.0492 1.0973 0.9640 0.9640 0.9498 0.8188 0.6843 0.6843 0.6509 0.0428 0.5241 0.5241 0.3594 0.3594 0.4313 0.4189 0.4189 0.1611 0.1611 0.3540 0.1817 0.1817 0.2142 0.2142 0.2060 0.2060 0.3217 0.3009 0.3009 0.2657 0.2657 0.3044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.11799381 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403027.68472860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.27086993 PAW double counting = 61673.85298991 -60052.87605084 entropy T*S EENTRO = 0.01309964 eigenvalues EBANDS = -2404.02599202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.87185910 eV energy without entropy = -407.88495874 energy(sigma->0) = -407.87622565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.3431352E+01 (-0.4861117E+00) number of electron 674.0000011 magnetization 1.5729228 augmentation part 201.0613025 magnetization 1.8288889 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.412668 electrons x Angstroem Tr[quadrupol] -14415.227823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004982 eV added-field ion interaction 30.553996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12389E+01 rms(broyden)= 0.12369E+01 rms(prec ) = 0.13451E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 1.8734 1.5743 1.5743 1.5014 1.5014 1.0684 1.0684 0.9861 0.9861 1.0725 1.0112 1.0112 0.9801 0.7887 0.7111 0.7111 0.6675 0.5132 0.5132 0.0297 0.3615 0.3615 0.0707 0.4244 0.4244 0.4187 0.1768 0.1768 0.3545 0.1763 0.1885 0.2137 0.2137 0.2087 0.2087 0.3217 0.3027 0.3027 0.2649 0.2649 0.3016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.20128528 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402861.52344980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.54137472 PAW double counting = 61801.94944214 -60180.74723345 entropy T*S EENTRO = -0.00322732 eigenvalues EBANDS = -2639.18136137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.30321074 eV energy without entropy = -411.29998342 energy(sigma->0) = -411.30213497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17906 total energy-change (2. order) : 0.1121005E+00 (-0.1552601E-01) number of electron 674.0000011 magnetization 1.6571776 augmentation part 200.8375255 magnetization 2.3172189 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.344534 electrons x Angstroem Tr[quadrupol] -14415.141783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003473 eV added-field ion interaction 19.341590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.11074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6174 1.8577 1.5643 1.5643 1.4993 1.4993 1.0904 1.0904 0.9905 0.9905 1.0645 1.0030 1.0030 0.9772 0.7961 0.6979 0.6979 0.6844 0.0294 0.0294 0.5124 0.5124 0.0792 0.3597 0.3597 0.1946 0.1946 0.4253 0.4253 0.4201 0.1759 0.1891 0.2087 0.2087 0.2134 0.2134 0.3546 0.3012 0.3012 0.3181 0.2651 0.2651 0.3049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.99038862 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402872.97141300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14824571 PAW double counting = 61791.70392190 -60170.48268120 entropy T*S EENTRO = -0.00263216 eigenvalues EBANDS = -2616.03689914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19111022 eV energy without entropy = -411.18847806 energy(sigma->0) = -411.19023283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17414 total energy-change (2. order) : 0.1388512E-01 (-0.5051180E-02) number of electron 674.0000011 magnetization 1.7969161 augmentation part 200.8028202 magnetization 2.4717429 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.290901 electrons x Angstroem Tr[quadrupol] -14415.434741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002476 eV added-field ion interaction 13.726934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98183E+00 rms(broyden)= 0.98180E+00 rms(prec ) = 0.10473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6302 1.8665 1.2908 1.2908 1.5791 1.5791 1.4920 1.4920 1.1132 0.9622 0.9622 0.9970 0.9970 0.9678 0.7945 0.7149 0.7149 0.4149 0.4149 0.6814 0.0638 0.0638 0.5123 0.5123 0.3284 0.3284 0.4200 0.4200 0.4302 0.3555 0.1720 0.1720 0.1844 0.1966 0.1966 0.2171 0.2171 0.2297 0.3021 0.3021 0.2635 0.2635 0.3151 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.37672893 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402885.29450649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99489320 PAW double counting = 61791.76580933 -60170.55207429 entropy T*S EENTRO = -0.00282030 eigenvalues EBANDS = -2597.92521456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17722510 eV energy without entropy = -411.17440480 energy(sigma->0) = -411.17628500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.9451419E+00 (-0.1164247E+00) number of electron 674.0000011 magnetization 2.0323857 augmentation part 200.3510289 magnetization 1.8526894 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.108642 electrons x Angstroem Tr[quadrupol] -14417.464591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000345 eV added-field ion interaction 8.043876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51435E+00 rms(broyden)= 0.51188E+00 rms(prec ) = 0.52673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6308 1.8652 1.3045 1.3045 1.7005 1.4502 1.4502 1.4371 1.0034 1.0034 1.1928 1.1083 1.1083 0.9135 0.8635 0.8635 0.6610 0.6610 0.3717 0.3717 0.4755 0.4755 0.0330 0.4739 0.4739 0.3217 0.3217 0.4299 0.1010 0.3543 0.2918 0.2918 0.1543 0.3161 0.3161 0.3074 0.1763 0.2266 0.2266 0.2027 0.2027 0.2012 0.2158 0.2655 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.69580123 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402939.77011901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93890983 PAW double counting = 61793.51022491 -60172.30496183 entropy T*S EENTRO = -0.00129479 eigenvalues EBANDS = -2537.65088640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.12236699 eV energy without entropy = -412.12107220 energy(sigma->0) = -412.12193539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2212146E+01 (-0.3587177E+00) number of electron 674.0000011 magnetization 1.5966967 augmentation part 200.3269811 magnetization 1.3642889 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.018379 electrons x Angstroem Tr[quadrupol] -14418.108884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.854318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39654E+00 rms(broyden)= 0.39624E+00 rms(prec ) = 0.41131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6099 1.2358 1.2358 1.0993 1.0993 1.4511 1.3576 1.3576 1.3453 1.3453 1.1867 0.9642 0.9642 0.8695 0.8695 0.3761 0.3761 0.6567 0.4701 0.4701 0.0633 0.1099 0.4104 0.4104 0.4348 0.4262 0.2709 0.2709 0.3517 0.1680 0.1765 0.3202 0.3064 0.3064 0.2108 0.2171 0.2171 0.2203 0.2564 0.2564 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50657931 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402964.84271366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.61991790 PAW double counting = 61813.25032456 -60192.04115800 entropy T*S EENTRO = -0.00029868 eigenvalues EBANDS = -2507.28712364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33451315 eV energy without entropy = -414.33421448 energy(sigma->0) = -414.33441360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.4295392E+00 (-0.9101503E-01) number of electron 674.0000011 magnetization 1.7064582 augmentation part 200.2733683 magnetization 1.5630390 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.219784 electrons x Angstroem Tr[quadrupol] -14420.343816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001413 eV added-field ion interaction -16.928604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33532E+00 rms(broyden)= 0.33525E+00 rms(prec ) = 0.34631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6082 1.2452 1.2452 1.5582 1.0975 1.0975 1.3660 1.3660 1.3418 1.3418 1.1513 0.9416 0.9416 0.8754 0.8754 0.3911 0.3911 0.6541 0.4387 0.4387 0.0650 0.4819 0.4819 0.1074 0.4351 0.2763 0.2763 0.4156 0.3753 0.1640 0.3296 0.3296 0.1774 0.2015 0.2160 0.2160 0.3208 0.2932 0.2398 0.2557 0.2557 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.72225337 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403031.34879603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32036119 PAW double counting = 61828.92489929 -60207.73157837 entropy T*S EENTRO = 0.00013280 eigenvalues EBANDS = -2422.11128370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.76405238 eV energy without entropy = -414.76418518 energy(sigma->0) = -414.76409665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.3713947E+00 (-0.1013673E-01) number of electron 674.0000011 magnetization 1.8909213 augmentation part 200.2770552 magnetization 1.7268432 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.154452 electrons x Angstroem Tr[quadrupol] -14419.594193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000698 eV added-field ion interaction -10.053193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31098E+00 rms(broyden)= 0.31096E+00 rms(prec ) = 0.32686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6054 1.1361 1.1361 1.6182 1.0932 1.0932 1.3994 1.3994 1.3173 1.3173 1.0687 1.0151 1.0151 0.9179 0.7743 0.5610 0.5610 0.4043 0.4043 0.6057 0.6057 0.0698 0.1118 0.3096 0.3096 0.4480 0.4480 0.1479 0.4005 0.4005 0.1777 0.1849 0.3351 0.3351 0.3242 0.3035 0.2180 0.2180 0.2159 0.2455 0.2586 0.2586 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.59837975 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -403011.22048540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.04624880 PAW double counting = 61844.80309532 -60223.62699949 entropy T*S EENTRO = -0.00014620 eigenvalues EBANDS = -2449.19549891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13544707 eV energy without entropy = -415.13530086 energy(sigma->0) = -415.13539833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17912 total energy-change (2. order) :-0.2798810E+00 (-0.6735199E-02) number of electron 674.0000011 magnetization 2.0814011 augmentation part 200.2797213 magnetization 1.8820373 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.029253 electrons x Angstroem Tr[quadrupol] -14418.349620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.904079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26113E+00 rms(broyden)= 0.26111E+00 rms(prec ) = 0.27504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6171 1.6183 1.0497 1.0497 1.4536 1.4536 1.2021 1.2021 1.3030 1.3030 1.0990 1.0990 1.0576 1.0033 0.7420 0.7420 0.7653 0.3902 0.3902 0.6145 0.5405 0.5405 0.0592 0.4908 0.4572 0.3129 0.3129 0.1164 0.1524 0.3545 0.3545 0.3302 0.3302 0.3268 0.1723 0.1805 0.1981 0.2198 0.2198 0.3051 0.2405 0.2582 0.2582 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74816673 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402978.99172001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.86686000 PAW double counting = 61859.74456742 -60238.60709543 entropy T*S EENTRO = 0.00059753 eigenvalues EBANDS = -2489.63666336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41532805 eV energy without entropy = -415.41592558 energy(sigma->0) = -415.41552723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17894 total energy-change (2. order) :-0.3056616E+00 (-0.5102223E-02) number of electron 674.0000011 magnetization 2.2842888 augmentation part 200.2854603 magnetization 2.0619822 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.053203 electrons x Angstroem Tr[quadrupol] -14417.699207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 3.462954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19989E+00 rms(broyden)= 0.19988E+00 rms(prec ) = 0.20932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 1.6259 1.6259 1.6768 1.1326 1.1326 1.4129 1.4129 1.0634 1.0634 1.2245 1.2245 1.0441 1.0441 0.7928 0.3853 0.3853 0.7031 0.7031 0.5469 0.5469 0.6137 0.0611 0.1178 0.3070 0.3070 0.4669 0.4353 0.4353 0.1523 0.1701 0.1789 0.3526 0.3526 0.3298 0.3298 0.3239 0.2998 0.1962 0.2221 0.2221 0.2375 0.2574 0.2574 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.11514229 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402959.13756405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61648109 PAW double counting = 61874.46362182 -60253.34000163 entropy T*S EENTRO = 0.00014928 eigenvalues EBANDS = -2514.89877751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72098965 eV energy without entropy = -415.72113892 energy(sigma->0) = -415.72103941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17885 total energy-change (2. order) :-0.2558522E+00 (-0.7063596E-02) number of electron 674.0000011 magnetization 2.2978057 augmentation part 200.2881486 magnetization 2.0607734 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.058813 electrons x Angstroem Tr[quadrupol] -14417.803090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction 4.003568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17808E+00 rms(broyden)= 0.17806E+00 rms(prec ) = 0.18982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6263 2.1476 1.3956 1.3956 1.3546 1.3546 1.3092 1.3092 0.9101 0.9101 1.0671 1.0187 1.0187 0.5840 0.5840 0.4052 0.4052 0.6824 0.6199 0.5617 0.3511 0.3511 0.4563 0.4563 0.1088 0.3951 0.3951 0.1435 0.3663 0.1694 0.1813 0.1921 0.3267 0.3267 0.2137 0.2738 0.2738 0.2798 0.2424 0.2614 0.2518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.65573811 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402957.54312152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37722010 PAW double counting = 61892.26477980 -60271.11481880 entropy T*S EENTRO = 0.00084065 eigenvalues EBANDS = -2517.07743927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97684187 eV energy without entropy = -415.97768252 energy(sigma->0) = -415.97712208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17678 total energy-change (2. order) :-0.9431205E-01 (-0.4748625E-02) number of electron 674.0000011 magnetization 2.2726205 augmentation part 200.2906185 magnetization 2.0258427 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.060639 electrons x Angstroem Tr[quadrupol] -14417.761265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction 3.946938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21398E+00 rms(broyden)= 0.21396E+00 rms(prec ) = 0.22714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6249 2.2545 1.4046 1.4046 1.3355 1.3355 1.3245 1.3245 0.9113 0.9113 1.0418 1.0418 1.0564 0.5831 0.5831 0.4393 0.4393 0.6616 0.6616 0.3413 0.3413 0.5619 0.4749 0.4749 0.1385 0.1385 0.3883 0.3883 0.1677 0.1786 0.3542 0.3542 0.1918 0.3264 0.3264 0.2158 0.2262 0.2434 0.2816 0.2685 0.2685 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.59910087 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402953.41261611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32842794 PAW double counting = 61891.52515761 -60270.34405728 entropy T*S EENTRO = 0.00097127 eigenvalues EBANDS = -2521.22809730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07115392 eV energy without entropy = -416.07212519 energy(sigma->0) = -416.07147768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17067 total energy-change (2. order) :-0.1152051E-01 (-0.7922428E-03) number of electron 674.0000011 magnetization 2.1855604 augmentation part 200.2888465 magnetization 1.9425614 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.057415 electrons x Angstroem Tr[quadrupol] -14417.806978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 3.737129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20729E+00 rms(broyden)= 0.20728E+00 rms(prec ) = 0.22210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6292 2.2536 1.5193 1.5193 1.5594 1.3282 1.3282 1.1421 1.0405 1.0405 0.8692 0.8692 1.0256 0.7499 0.7499 0.4528 0.4528 0.5958 0.5958 0.3509 0.3509 0.6083 0.4860 0.4631 0.4007 0.4007 0.3865 0.3865 0.1465 0.1465 0.1662 0.1775 0.1935 0.1935 0.3364 0.3200 0.3105 0.2177 0.2245 0.2786 0.2642 0.2642 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38930353 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402953.67688108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.29647573 PAW double counting = 61897.29018193 -60276.10542535 entropy T*S EENTRO = 0.00080058 eigenvalues EBANDS = -2520.73708885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08267443 eV energy without entropy = -416.08347501 energy(sigma->0) = -416.08294129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16808 total energy-change (2. order) :-0.5544703E-01 (-0.8206296E-03) number of electron 674.0000011 magnetization 2.0944036 augmentation part 200.2886167 magnetization 1.8589148 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.056054 electrons x Angstroem Tr[quadrupol] -14417.658152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction 3.481248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18397E+00 rms(broyden)= 0.18397E+00 rms(prec ) = 0.19745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 2.2484 1.7207 1.4025 1.4025 1.3835 1.3835 1.3459 1.3459 0.9606 0.9606 1.1183 0.9194 0.9194 0.3924 0.3924 0.4657 0.4657 0.7028 0.7028 0.5586 0.4466 0.4466 0.4327 0.4327 0.4408 0.4248 0.4248 0.1434 0.1434 0.1660 0.1767 0.1859 0.1906 0.3415 0.3415 0.3197 0.2187 0.2975 0.2302 0.2787 0.2582 0.2582 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.13342685 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402950.33263180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19706654 PAW double counting = 61901.36216472 -60280.16719800 entropy T*S EENTRO = 0.00081400 eigenvalues EBANDS = -2523.79172283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.13812145 eV energy without entropy = -416.13893545 energy(sigma->0) = -416.13839279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17701 total energy-change (2. order) :-0.8985700E-01 (-0.4450744E-02) number of electron 674.0000011 magnetization 1.9415046 augmentation part 200.2787154 magnetization 1.7144044 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.049112 electrons x Angstroem Tr[quadrupol] -14417.453855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 3.050134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13161E+00 rms(broyden)= 0.13160E+00 rms(prec ) = 0.14672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6538 2.2984 1.7600 1.4031 1.4031 1.4459 1.4459 1.2774 1.2774 1.0324 1.0324 1.0246 1.0053 1.0053 0.6962 0.6962 0.4030 0.4030 0.6944 0.6944 0.5709 0.5082 0.5082 0.5065 0.4377 0.4377 0.3320 0.3320 0.1233 0.3513 0.3513 0.3345 0.1750 0.1750 0.1699 0.1858 0.1898 0.2115 0.2478 0.2478 0.3028 0.2771 0.2771 0.2562 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.70233415 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402947.29079228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01693206 PAW double counting = 61909.45414073 -60288.25394716 entropy T*S EENTRO = 0.00101888 eigenvalues EBANDS = -2526.31762391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22797845 eV energy without entropy = -416.22899734 energy(sigma->0) = -416.22831808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17631 total energy-change (2. order) :-0.1223642E+00 (-0.2452506E-02) number of electron 674.0000011 magnetization 1.6278003 augmentation part 200.2691582 magnetization 1.4286649 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.035521 electrons x Angstroem Tr[quadrupol] -14417.340059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 2.206049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99549E-01 rms(broyden)= 0.99541E-01 rms(prec ) = 0.11295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6507 2.0907 1.5572 1.5572 1.5108 1.5108 0.8808 0.8808 1.1788 0.9292 0.9292 1.0125 1.0125 1.0238 1.0238 0.7143 0.3873 0.3873 0.5514 0.5514 0.5581 0.5581 0.4196 0.4196 0.4313 0.1275 0.1504 0.3661 0.3463 0.3463 0.1750 0.1826 0.1908 0.2148 0.2397 0.2397 0.3004 0.2924 0.2499 0.2701 0.2608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85828287 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402946.16122166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84198367 PAW double counting = 61912.15140083 -60290.93223730 entropy T*S EENTRO = 0.00092337 eigenvalues EBANDS = -2526.56943348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35034263 eV energy without entropy = -416.35126600 energy(sigma->0) = -416.35065042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17515 total energy-change (2. order) :-0.1095625E+00 (-0.9836596E-03) number of electron 674.0000011 magnetization 1.3668026 augmentation part 200.2651594 magnetization 1.2181748 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.002482 electrons x Angstroem Tr[quadrupol] -14417.364454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.154161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93431E-01 rms(broyden)= 0.93427E-01 rms(prec ) = 0.10384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6553 2.1178 1.5728 1.5728 1.5004 1.5004 0.9221 0.9221 1.2432 1.1111 1.1111 1.1604 1.0520 0.8540 0.8540 0.7394 0.4014 0.4014 0.5523 0.5523 0.5831 0.5831 0.4729 0.4729 0.1352 0.1352 0.3751 0.3751 0.3596 0.3359 0.3359 0.1840 0.1840 0.1740 0.2980 0.2116 0.2285 0.2380 0.2380 0.2816 0.2646 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.49810979 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402947.01655507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68450582 PAW double counting = 61909.45752085 -60288.21825950 entropy T*S EENTRO = 0.00058885 eigenvalues EBANDS = -2523.32577495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45990514 eV energy without entropy = -416.46049399 energy(sigma->0) = -416.46010142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17515 total energy-change (2. order) :-0.1084857E+00 (-0.1670810E-02) number of electron 674.0000011 magnetization 1.0312266 augmentation part 200.2616118 magnetization 0.9227357 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.005100 electrons x Angstroem Tr[quadrupol] -14417.220201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.316757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79366E-01 rms(broyden)= 0.79362E-01 rms(prec ) = 0.89562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6730 2.4764 2.1695 1.4617 1.4617 1.4164 1.4164 0.9408 0.9408 1.1163 1.1163 1.1492 1.0923 0.8105 0.8105 0.7917 0.4106 0.4106 0.5459 0.5459 0.6114 0.5853 0.5853 0.4379 0.1286 0.1286 0.3887 0.3887 0.3652 0.3652 0.3379 0.1748 0.1838 0.1838 0.2212 0.2212 0.3165 0.3018 0.2236 0.2313 0.2789 0.2586 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33551323 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402943.17400039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52722495 PAW double counting = 61909.21959746 -60287.97245253 entropy T*S EENTRO = 0.00070086 eigenvalues EBANDS = -2526.96493350 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56839084 eV energy without entropy = -416.56909170 energy(sigma->0) = -416.56862446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17203 total energy-change (2. order) :-0.1132509E+00 (-0.1202261E-02) number of electron 674.0000011 magnetization 0.8340186 augmentation part 200.2626299 magnetization 0.7675465 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.001462 electrons x Angstroem Tr[quadrupol] -14416.805321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.090825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82306E-01 rms(broyden)= 0.82303E-01 rms(prec ) = 0.91605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6786 2.7963 2.1348 1.4542 1.4542 1.4047 1.4047 1.1401 1.1401 1.1457 1.1457 0.9393 0.9393 0.8309 0.8309 0.7943 0.7943 0.4104 0.4104 0.5650 0.5650 0.5607 0.5607 0.4532 0.4532 0.3816 0.3816 0.1284 0.1326 0.3463 0.3463 0.3417 0.1689 0.1689 0.1881 0.1944 0.3066 0.2148 0.2514 0.2514 0.2380 0.2810 0.2636 0.2636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74309557 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402932.18771119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37716678 PAW double counting = 61906.71482183 -60285.45835239 entropy T*S EENTRO = 0.00063899 eigenvalues EBANDS = -2538.33126038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68164173 eV energy without entropy = -416.68228072 energy(sigma->0) = -416.68185472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16509 total energy-change (2. order) :-0.4143998E-01 (-0.5811553E-03) number of electron 674.0000011 magnetization 0.6571172 augmentation part 200.2589396 magnetization 0.6147772 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.018668 electrons x Angstroem Tr[quadrupol] -14416.864260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.159368 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71754E-01 rms(broyden)= 0.71753E-01 rms(prec ) = 0.81175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6893 3.2505 2.0791 1.5212 1.5212 1.4082 1.4082 1.2090 1.2090 1.1072 1.1072 0.9388 0.9388 0.9200 0.9200 0.8386 0.7731 0.3865 0.3865 0.5776 0.5776 0.5664 0.5664 0.5742 0.4504 0.3725 0.3725 0.3638 0.3638 0.1282 0.1328 0.3393 0.3141 0.1709 0.1709 0.1930 0.1930 0.2015 0.2109 0.2913 0.2474 0.2474 0.2505 0.2655 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49289283 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402932.89208611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30698918 PAW double counting = 61904.15479574 -60282.88373455 entropy T*S EENTRO = 0.00085188 eigenvalues EBANDS = -2536.36274976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72308171 eV energy without entropy = -416.72393359 energy(sigma->0) = -416.72336567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16598 total energy-change (2. order) :-0.2806343E-01 (-0.7640847E-03) number of electron 674.0000011 magnetization 0.5513800 augmentation part 200.2536969 magnetization 0.5322908 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.050578 electrons x Angstroem Tr[quadrupol] -14417.025468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -3.141195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61462E-01 rms(broyden)= 0.61458E-01 rms(prec ) = 0.69149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 3.5819 1.8522 1.5960 1.5960 1.3255 1.3255 1.2307 1.1251 1.0321 1.0321 0.8600 0.8600 0.8501 0.8501 0.7688 0.7688 0.3727 0.3727 0.6009 0.6009 0.5612 0.4681 0.4681 0.1311 0.1311 0.3685 0.3583 0.1515 0.1733 0.1809 0.1809 0.2126 0.3323 0.2325 0.2598 0.2598 0.3142 0.2910 0.2910 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51100086 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402936.65488144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25384854 PAW double counting = 61902.89625757 -60281.61176523 entropy T*S EENTRO = 0.00064427 eigenvalues EBANDS = -2530.60620878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75114514 eV energy without entropy = -416.75178941 energy(sigma->0) = -416.75135990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16413 total energy-change (2. order) :-0.1839257E-01 (-0.6445259E-03) number of electron 674.0000011 magnetization 0.4733849 augmentation part 200.2457333 magnetization 0.4590919 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.084705 electrons x Angstroem Tr[quadrupol] -14417.181219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000210 eV added-field ion interaction -5.260673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58421E-01 rms(broyden)= 0.58415E-01 rms(prec ) = 0.64951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 3.8677 1.8420 1.5841 1.5841 1.3478 1.3478 1.2901 1.1266 1.0174 1.0174 0.8527 0.8527 0.8667 0.8667 0.7556 0.7556 0.4167 0.4167 0.6050 0.6050 0.4797 0.4797 0.4831 0.3705 0.3705 0.3554 0.1393 0.1432 0.1549 0.1697 0.1806 0.1806 0.1953 0.3355 0.2572 0.2572 0.2545 0.2545 0.3129 0.2925 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.39138794 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402941.13831165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20025748 PAW double counting = 61906.48635845 -60285.19598004 entropy T*S EENTRO = 0.00072394 eigenvalues EBANDS = -2523.97393290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76953771 eV energy without entropy = -416.77026165 energy(sigma->0) = -416.76977902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15076 total energy-change (2. order) :-0.1234880E-01 (-0.1894012E-03) number of electron 674.0000011 magnetization 0.3318839 augmentation part 200.2406744 magnetization 0.3220658 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.099715 electrons x Angstroem Tr[quadrupol] -14417.249672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000291 eV added-field ion interaction -6.192870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54088E-01 rms(broyden)= 0.54088E-01 rms(prec ) = 0.61404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 4.1259 2.0076 1.5855 1.5855 1.3957 1.3957 1.2248 1.1493 1.1493 1.0348 1.0348 0.8542 0.8542 0.9295 0.9295 0.7508 0.4303 0.4303 0.5764 0.5764 0.5904 0.5904 0.5452 0.4424 0.3866 0.1215 0.1215 0.3636 0.3363 0.1524 0.1736 0.1783 0.1783 0.2004 0.2247 0.2565 0.2565 0.2526 0.2665 0.3085 0.2975 0.3006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45910954 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402943.12125504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17128266 PAW double counting = 61905.73677073 -60284.44252185 entropy T*S EENTRO = 0.00077195 eigenvalues EBANDS = -2521.04600357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78188651 eV energy without entropy = -416.78265845 energy(sigma->0) = -416.78214382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16090 total energy-change (2. order) :-0.1528102E-01 (-0.6209286E-03) number of electron 674.0000011 magnetization 0.2019451 augmentation part 200.2336035 magnetization 0.1934817 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.128404 electrons x Angstroem Tr[quadrupol] -14417.259782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction -7.974614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52534E-01 rms(broyden)= 0.52530E-01 rms(prec ) = 0.57611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 4.9302 2.1253 1.8799 1.4794 1.4794 1.4463 1.4463 1.3910 1.1860 1.0223 1.0223 0.8507 0.8507 0.9095 0.9095 0.6871 0.6871 0.7316 0.4136 0.4136 0.5793 0.5793 0.5480 0.5108 0.4010 0.1136 0.1235 0.1469 0.3606 0.1720 0.1764 0.1764 0.1972 0.3471 0.2322 0.2322 0.3239 0.2687 0.2687 0.3013 0.3013 0.2589 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.67717458 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402945.47905494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14162810 PAW double counting = 61901.89717466 -60280.60232398 entropy T*S EENTRO = 0.00077468 eigenvalues EBANDS = -2516.89249970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79716752 eV energy without entropy = -416.79794220 energy(sigma->0) = -416.79742575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15767 total energy-change (2. order) :-0.3974518E-01 (-0.4203014E-03) number of electron 674.0000011 magnetization 0.1236952 augmentation part 200.2277841 magnetization 0.1191236 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.157441 electrons x Angstroem Tr[quadrupol] -14417.337806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000725 eV added-field ion interaction -9.778000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46742E-01 rms(broyden)= 0.46741E-01 rms(prec ) = 0.50638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7943 6.1425 2.1802 2.1802 1.5150 1.5150 1.5359 1.5359 1.2483 1.1291 1.1291 0.9970 0.9970 0.8309 0.8309 0.7964 0.7964 0.7687 0.4157 0.4157 0.6436 0.6436 0.5713 0.5713 0.5394 0.1194 0.1194 0.4142 0.3842 0.3687 0.1521 0.1750 0.1750 0.1742 0.1965 0.2088 0.2288 0.2646 0.2646 0.3273 0.2589 0.2706 0.3074 0.3074 0.3021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.87354576 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402948.86036129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08460645 PAW double counting = 61901.50556599 -60280.20730120 entropy T*S EENTRO = 0.00082170 eigenvalues EBANDS = -2511.69374918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83691271 eV energy without entropy = -416.83773440 energy(sigma->0) = -416.83718661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13945 total energy-change (2. order) :-0.5105511E-01 (-0.1557373E-03) number of electron 674.0000011 magnetization 0.0973534 augmentation part 200.2284485 magnetization 0.0973276 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.164962 electrons x Angstroem Tr[quadrupol] -14417.286937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction -10.245079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41074E-01 rms(broyden)= 0.41074E-01 rms(prec ) = 0.45016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7825 5.7865 2.2385 1.7802 1.5044 1.5044 1.4601 1.3097 1.2553 1.2553 0.8837 0.8837 0.9201 0.9201 0.8551 0.4326 0.4326 0.6953 0.6953 0.5723 0.4906 0.4906 0.4412 0.4412 0.1190 0.1408 0.1408 0.3803 0.3579 0.1711 0.1762 0.1805 0.1891 0.2075 0.3170 0.3113 0.3006 0.2766 0.2766 0.2523 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.40639571 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402947.95700563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02395132 PAW double counting = 61901.94586342 -60280.64116176 entropy T*S EENTRO = 0.00072612 eigenvalues EBANDS = -2512.12669607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88796781 eV energy without entropy = -416.88869393 energy(sigma->0) = -416.88820985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12187 total energy-change (2. order) :-0.2351035E-01 (-0.6869539E-04) number of electron 674.0000011 magnetization 0.0776578 augmentation part 200.2278541 magnetization 0.0780176 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.169631 electrons x Angstroem Tr[quadrupol] -14417.314866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction -10.028905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37037E-01 rms(broyden)= 0.37037E-01 rms(prec ) = 0.41159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7966 6.2544 2.1421 1.8127 1.6131 1.6131 1.4211 1.3233 1.3233 1.3225 0.8722 0.8722 0.9384 0.9384 0.7866 0.7866 0.8010 0.4278 0.4278 0.6789 0.5301 0.5301 0.5115 0.4156 0.0951 0.3883 0.1405 0.1405 0.3574 0.1717 0.1899 0.1760 0.1797 0.2084 0.2719 0.2719 0.2520 0.2520 0.3122 0.3122 0.3074 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.62252432 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402948.74272875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99860139 PAW double counting = 61902.22494864 -60280.92055145 entropy T*S EENTRO = 0.00080147 eigenvalues EBANDS = -2511.55503284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91147817 eV energy without entropy = -416.91227964 energy(sigma->0) = -416.91174532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12666 total energy-change (2. order) :-0.3402346E-01 (-0.6956467E-04) number of electron 674.0000011 magnetization 0.0704467 augmentation part 200.2264504 magnetization 0.0713650 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.181482 electrons x Angstroem Tr[quadrupol] -14417.367955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000964 eV added-field ion interaction -10.188119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30360E-01 rms(broyden)= 0.30359E-01 rms(prec ) = 0.34612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8032 6.2719 2.0066 2.0066 1.8696 1.8696 1.4642 1.3271 1.3271 1.2112 0.8725 0.8725 0.9375 0.9375 0.8573 0.8573 0.7549 0.7549 0.4251 0.4251 0.5252 0.5252 0.5147 0.4495 0.1068 0.1208 0.3816 0.3593 0.3593 0.1545 0.1713 0.1743 0.1787 0.1907 0.2060 0.3201 0.3108 0.2992 0.2806 0.2806 0.2736 0.2516 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.46318865 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402950.22987668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95876947 PAW double counting = 61904.31066987 -60283.00308589 entropy T*S EENTRO = 0.00074268 eigenvalues EBANDS = -2509.90586880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94550163 eV energy without entropy = -416.94624431 energy(sigma->0) = -416.94574919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.2153539E-01 (-0.4322130E-04) number of electron 674.0000011 magnetization 0.0703047 augmentation part 200.2243672 magnetization 0.0721933 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.190068 electrons x Angstroem Tr[quadrupol] -14417.456100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001057 eV added-field ion interaction -10.103049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25279E-01 rms(broyden)= 0.25279E-01 rms(prec ) = 0.29306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8154 6.2007 2.3267 2.3267 1.6909 1.6909 1.5552 1.4092 1.2130 1.2130 1.1053 1.1053 0.8921 0.8921 0.9037 0.9037 0.7722 0.7722 0.4356 0.4356 0.5259 0.5259 0.5468 0.5468 0.0949 0.4159 0.1246 0.3873 0.3629 0.1617 0.1728 0.1728 0.1784 0.1905 0.2057 0.3434 0.3171 0.3061 0.3061 0.2467 0.2568 0.2709 0.2709 0.2870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.54816489 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402952.37564077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93441424 PAW double counting = 61905.76665209 -60284.45770073 entropy T*S EENTRO = 0.00071097 eigenvalues EBANDS = -2507.84359677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96703702 eV energy without entropy = -416.96774798 energy(sigma->0) = -416.96727401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13287 total energy-change (2. order) :-0.3440062E-01 (-0.1139801E-03) number of electron 674.0000011 magnetization 0.0712529 augmentation part 200.2213375 magnetization 0.0725382 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.208776 electrons x Angstroem Tr[quadrupol] -14417.578295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001275 eV added-field ion interaction -11.097437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23569E-01 rms(broyden)= 0.23567E-01 rms(prec ) = 0.27292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8339 6.1344 3.0832 1.9518 1.9518 1.6584 1.6584 1.3757 1.3757 1.3260 1.3260 0.9054 0.9054 1.0283 0.9082 0.9082 0.7864 0.7864 0.7402 0.4340 0.4340 0.5261 0.5261 0.5377 0.4571 0.0987 0.1211 0.3814 0.3814 0.1620 0.1719 0.1758 0.1768 0.1901 0.2056 0.3603 0.2366 0.3186 0.3186 0.3087 0.2914 0.2554 0.2695 0.2695 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.55355898 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402956.78996859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90111914 PAW double counting = 61907.51703490 -60286.20719003 entropy T*S EENTRO = 0.00067095 eigenvalues EBANDS = -2502.43662206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00143763 eV energy without entropy = -417.00210858 energy(sigma->0) = -417.00166128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12796 total energy-change (2. order) :-0.2852958E-01 (-0.5921024E-04) number of electron 674.0000011 magnetization 0.0465554 augmentation part 200.2185737 magnetization 0.0460104 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.233656 electrons x Angstroem Tr[quadrupol] -14417.406812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001597 eV added-field ion interaction -19.391332 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24112E-01 rms(broyden)= 0.24111E-01 rms(prec ) = 0.26716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 6.0010 3.3338 2.0333 1.6925 1.5883 1.5883 1.2938 1.2938 1.2477 0.8859 0.8859 1.0237 0.9466 0.8161 0.8161 0.3942 0.3942 0.7214 0.6724 0.6173 0.4689 0.0915 0.1172 0.4198 0.3896 0.3896 0.1634 0.1752 0.1785 0.1831 0.1916 0.3269 0.3151 0.2166 0.2331 0.3022 0.2786 0.2766 0.2646 0.2615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.25934133 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402961.99543996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87232592 PAW double counting = 61908.19754321 -60286.88890164 entropy T*S EENTRO = 0.00070324 eigenvalues EBANDS = -2488.93549839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02996722 eV energy without entropy = -417.03067045 energy(sigma->0) = -417.03020163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11959 total energy-change (2. order) :-0.1125184E-01 (-0.3911394E-04) number of electron 674.0000011 magnetization 0.0375342 augmentation part 200.2163753 magnetization 0.0388645 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.253499 electrons x Angstroem Tr[quadrupol] -14417.362501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001880 eV added-field ion interaction -24.819863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21108E-01 rms(broyden)= 0.21108E-01 rms(prec ) = 0.23008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8396 6.0541 3.5591 2.1119 1.7214 1.6148 1.6148 1.2937 1.2937 1.2297 0.9112 0.9112 1.0568 0.8791 0.8791 0.7608 0.7608 0.4028 0.4028 0.7228 0.6597 0.0820 0.4615 0.1170 0.4264 0.3946 0.3914 0.3697 0.1626 0.1754 0.1788 0.1835 0.1868 0.2107 0.2329 0.3213 0.3075 0.3026 0.2615 0.2615 0.2798 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.83052768 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402966.51813942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85598303 PAW double counting = 61907.46300532 -60286.15562790 entropy T*S EENTRO = 0.00065745 eigenvalues EBANDS = -2478.97758428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04121905 eV energy without entropy = -417.04187650 energy(sigma->0) = -417.04143820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10145 total energy-change (2. order) :-0.2660803E-02 (-0.1608622E-04) number of electron 674.0000011 magnetization 0.0346980 augmentation part 200.2147252 magnetization 0.0355407 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.265961 electrons x Angstroem Tr[quadrupol] -14417.353666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002069 eV added-field ion interaction -27.627033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18121E-01 rms(broyden)= 0.18121E-01 rms(prec ) = 0.19954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8631 5.9844 4.4354 2.1332 1.8257 1.8257 1.5980 1.2951 1.2951 1.2072 1.2072 0.9429 0.9429 0.9075 0.9075 0.7501 0.7501 0.6898 0.6898 0.4221 0.4221 0.5338 0.4789 0.0979 0.0979 0.4188 0.3903 0.3903 0.1631 0.1754 0.1773 0.1773 0.1873 0.2059 0.2252 0.3242 0.3134 0.3032 0.2934 0.2536 0.2713 0.2713 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.02316819 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402969.27798631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85181788 PAW double counting = 61906.71719710 -60285.41014422 entropy T*S EENTRO = 0.00066685 eigenvalues EBANDS = -2473.40855841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04387985 eV energy without entropy = -417.04454670 energy(sigma->0) = -417.04410214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10062 total energy-change (2. order) :-0.1612557E-02 (-0.1795535E-04) number of electron 674.0000011 magnetization 0.0340624 augmentation part 200.2126289 magnetization 0.0340070 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.279379 electrons x Angstroem Tr[quadrupol] -14417.451386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002283 eV added-field ion interaction -29.020798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15258E-01 rms(broyden)= 0.15257E-01 rms(prec ) = 0.16740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 5.9553 4.8704 2.1369 1.8536 1.8536 1.5500 1.3322 1.3322 1.2494 1.2494 0.9324 0.9324 0.9070 0.9070 0.7885 0.7885 0.7130 0.7130 0.4317 0.4317 0.5761 0.4521 0.4521 0.0979 0.0979 0.3920 0.3920 0.3728 0.1635 0.1737 0.1772 0.1772 0.1832 0.2049 0.2167 0.3245 0.3155 0.3033 0.2868 0.2524 0.2648 0.2648 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.62918973 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402972.84516401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84837651 PAW double counting = 61905.96485720 -60284.65850403 entropy T*S EENTRO = 0.00066167 eigenvalues EBANDS = -2468.44486855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04549241 eV energy without entropy = -417.04615408 energy(sigma->0) = -417.04571297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9099 total energy-change (2. order) :-0.6856449E-03 (-0.1006328E-04) number of electron 674.0000011 magnetization 0.0347562 augmentation part 200.2110600 magnetization 0.0337681 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.289445 electrons x Angstroem Tr[quadrupol] -14417.519421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002451 eV added-field ion interaction -30.066412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13524E-01 rms(broyden)= 0.13523E-01 rms(prec ) = 0.14781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8804 6.0763 4.9992 2.1507 1.9462 1.9462 1.5246 1.4405 1.4405 1.2705 1.2705 0.9411 0.9411 0.9975 0.8756 0.8756 0.7577 0.7577 0.7304 0.4346 0.4346 0.5574 0.5574 0.5161 0.0917 0.0917 0.4210 0.3955 0.3722 0.3555 0.1643 0.1730 0.1775 0.1813 0.1807 0.2072 0.2153 0.3197 0.3130 0.3032 0.2870 0.2748 0.2669 0.2601 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.58340826 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402975.43415212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84614030 PAW double counting = 61905.43978437 -60284.13366051 entropy T*S EENTRO = 0.00066036 eigenvalues EBANDS = -2464.80831778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04617806 eV energy without entropy = -417.04683842 energy(sigma->0) = -417.04639818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 150) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8790 total energy-change (2. order) :-0.4032067E-03 (-0.9857401E-05) number of electron 674.0000011 magnetization 0.0442400 augmentation part 200.2094890 magnetization 0.0417853 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.298755 electrons x Angstroem Tr[quadrupol] -14417.674598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002611 eV added-field ion interaction -29.250794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11884E-01 rms(broyden)= 0.11884E-01 rms(prec ) = 0.12956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 5.7779 4.0660 2.2136 1.4833 1.4833 1.5526 1.5526 1.0289 1.0289 1.1509 1.0508 1.0508 0.9002 0.9002 0.7415 0.6544 0.4736 0.4736 0.5462 0.5462 0.5391 0.0874 0.0874 0.4221 0.3635 0.1699 0.1988 0.1741 0.1767 0.1830 0.2266 0.3310 0.3216 0.3194 0.3032 0.2457 0.2542 0.2905 0.2669 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.39886612 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402978.03425568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84457834 PAW double counting = 61904.68306003 -60283.37747790 entropy T*S EENTRO = 0.00065005 eigenvalues EBANDS = -2463.02196130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04658126 eV energy without entropy = -417.04723131 energy(sigma->0) = -417.04679795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 151) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7147 total energy-change (2. order) : 0.8408514E-03 (-0.2065696E-05) number of electron 674.0000011 magnetization 0.0409171 augmentation part 200.2094874 magnetization 0.0377160 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.298706 electrons x Angstroem Tr[quadrupol] -14417.739586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002610 eV added-field ion interaction -28.354793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11514E-01 rms(broyden)= 0.11514E-01 rms(prec ) = 0.12596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8485 5.7685 4.0476 2.2484 1.8718 1.5668 1.5668 1.4517 1.2194 0.9918 0.9918 1.0510 1.0510 0.9368 0.8837 0.7337 0.4930 0.4930 0.6615 0.5832 0.5832 0.5818 0.0585 0.4259 0.1404 0.3790 0.1684 0.1700 0.1757 0.1808 0.1988 0.2058 0.3390 0.3256 0.3256 0.3049 0.2906 0.2803 0.2803 0.2672 0.2456 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.29486811 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402978.57518969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84643375 PAW double counting = 61904.51358413 -60283.20853172 entropy T*S EENTRO = 0.00065609 eigenvalues EBANDS = -2463.37752016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04574041 eV energy without entropy = -417.04639650 energy(sigma->0) = -417.04595911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 152) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7204 total energy-change (2. order) : 0.7853340E-04 (-0.3833442E-05) number of electron 674.0000011 magnetization 0.0330489 augmentation part 200.2086628 magnetization 0.0299511 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.304714 electrons x Angstroem Tr[quadrupol] -14417.831406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002716 eV added-field ion interaction -28.015974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10341E-01 rms(broyden)= 0.10341E-01 rms(prec ) = 0.11279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8695 5.7875 4.5649 2.5435 1.9678 1.6179 1.6179 1.4718 1.2437 1.0028 1.0028 1.0728 1.0728 0.9425 0.8858 0.7391 0.7391 0.5182 0.5182 0.6599 0.5831 0.5831 0.0704 0.4173 0.4023 0.1525 0.3672 0.3572 0.1681 0.1716 0.1769 0.1815 0.1946 0.2009 0.2328 0.3247 0.3049 0.2637 0.2637 0.2975 0.2904 0.2671 0.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.63358018 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402980.25269086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84496246 PAW double counting = 61903.99115090 -60282.68593250 entropy T*S EENTRO = 0.00065103 eigenvalues EBANDS = -2462.03734217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04566188 eV energy without entropy = -417.04631291 energy(sigma->0) = -417.04587889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 153) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9227 total energy-change (2. order) :-0.2604469E-03 (-0.1407594E-04) number of electron 674.0000011 magnetization 0.0262906 augmentation part 200.2068114 magnetization 0.0235653 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.317955 electrons x Angstroem Tr[quadrupol] -14417.985778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002958 eV added-field ion interaction -28.284723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78054E-02 rms(broyden)= 0.78048E-02 rms(prec ) = 0.84622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8752 5.7697 4.6953 2.5842 1.9191 1.6451 1.6451 1.6514 1.3665 0.9840 0.9840 1.1616 0.9641 0.8882 0.8882 0.8441 0.8441 0.5293 0.5293 0.6577 0.5844 0.5844 0.5246 0.0717 0.4238 0.4004 0.3699 0.1605 0.1694 0.1871 0.1871 0.1748 0.1764 0.2106 0.3354 0.2337 0.3079 0.3079 0.3054 0.2938 0.2807 0.2712 0.2675 0.2544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.36459009 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402983.89851169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84216317 PAW double counting = 61902.73768169 -60281.43163686 entropy T*S EENTRO = 0.00064055 eigenvalues EBANDS = -2458.12080834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04592233 eV energy without entropy = -417.04656287 energy(sigma->0) = -417.04613584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 154) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7383 total energy-change (2. order) : 0.5942529E-04 (-0.3439938E-05) number of electron 674.0000011 magnetization 0.0165343 augmentation part 200.2058287 magnetization 0.0147022 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.323710 electrons x Angstroem Tr[quadrupol] -14418.090094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003066 eV added-field ion interaction -27.830812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65753E-02 rms(broyden)= 0.65750E-02 rms(prec ) = 0.71841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9015 5.4609 5.4609 2.7860 1.9864 1.9864 1.7461 1.7461 1.4053 0.9783 0.9783 1.1166 0.9890 0.9890 0.9856 0.8350 0.8350 0.5262 0.5262 0.6763 0.6576 0.6191 0.6191 0.0750 0.4236 0.4168 0.3722 0.1651 0.1908 0.1696 0.1696 0.1778 0.1778 0.2149 0.3490 0.2334 0.3231 0.3231 0.3049 0.3049 0.2864 0.2864 0.2715 0.2663 0.2553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.81839329 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402985.68631764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84131341 PAW double counting = 61901.88557998 -60280.57809832 entropy T*S EENTRO = 0.00063742 eigenvalues EBANDS = -2456.78733012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04586290 eV energy without entropy = -417.04650032 energy(sigma->0) = -417.04607537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 155) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7945 total energy-change (2. order) :-0.9242264E-04 (-0.6154037E-05) number of electron 674.0000011 magnetization 0.0139841 augmentation part 200.2042216 magnetization 0.0130094 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.332083 electrons x Angstroem Tr[quadrupol] -14418.212862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003226 eV added-field ion interaction -27.559912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47575E-02 rms(broyden)= 0.47570E-02 rms(prec ) = 0.51784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 5.6968 5.6968 2.3567 1.7730 1.7730 1.6241 1.6241 1.0039 1.0039 1.1781 1.1428 0.9394 0.8879 0.8879 0.7751 0.6227 0.6227 0.6554 0.5866 0.5148 0.0953 0.4073 0.3835 0.1592 0.1688 0.1734 0.1795 0.1926 0.1926 0.3258 0.3258 0.2296 0.3288 0.3099 0.3099 0.2564 0.2680 0.2868 0.2838 0.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.08913268 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402988.10169126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84024849 PAW double counting = 61900.77110692 -60279.46201574 entropy T*S EENTRO = 0.00062488 eigenvalues EBANDS = -2454.64332035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04595532 eV energy without entropy = -417.04658020 energy(sigma->0) = -417.04616361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 156) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7838 total energy-change (2. order) : 0.1631280E-03 (-0.5681136E-05) number of electron 674.0000011 magnetization 0.0090317 augmentation part 200.2029135 magnetization 0.0080174 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.340074 electrons x Angstroem Tr[quadrupol] -14418.284362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003383 eV added-field ion interaction -28.223087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29860E-02 rms(broyden)= 0.29853E-02 rms(prec ) = 0.32162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 6.3252 6.3252 2.3500 1.7094 1.7094 1.7342 1.7342 1.0234 1.0234 1.1642 1.1642 1.0518 0.8643 0.8643 0.6681 0.6681 0.7405 0.6367 0.6367 0.6084 0.0996 0.4175 0.3998 0.1656 0.1656 0.1734 0.1794 0.1934 0.1934 0.3295 0.3295 0.3461 0.2298 0.3187 0.3091 0.3091 0.2564 0.2684 0.2845 0.2845 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.42580085 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402990.43502395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84015658 PAW double counting = 61899.89758549 -60278.58771997 entropy T*S EENTRO = 0.00062651 eigenvalues EBANDS = -2451.64717677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04579219 eV energy without entropy = -417.04641870 energy(sigma->0) = -417.04600103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 157) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7117 total energy-change (2. order) :-0.2670522E-03 (-0.2566123E-05) number of electron 674.0000011 magnetization 0.0034092 augmentation part 200.2022189 magnetization 0.0028449 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.342295 electrons x Angstroem Tr[quadrupol] -14419.055023 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003428 eV added-field ion interaction -14.109533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32764E-02 rms(broyden)= 0.32759E-02 rms(prec ) = 0.44700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 6.7862 6.7862 2.5110 1.8098 1.8098 1.6898 1.6898 1.2025 1.2025 1.1417 1.0050 1.0050 0.8398 0.8398 0.6808 0.6808 0.7466 0.6643 0.6643 0.6411 0.0443 0.4580 0.4169 0.3847 0.3429 0.3429 0.1661 0.1661 0.1723 0.1792 0.1927 0.1994 0.2281 0.3282 0.3093 0.3093 0.2836 0.2836 0.2568 0.2679 0.2727 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.53931038 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402991.83665516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83940139 PAW double counting = 61899.33986433 -60278.02996496 entropy T*S EENTRO = 0.00063328 eigenvalues EBANDS = -2464.35860758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04605925 eV energy without entropy = -417.04669253 energy(sigma->0) = -417.04627034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 158) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6223 total energy-change (2. order) :-0.2674375E-03 (-0.5780052E-06) number of electron 674.0000011 magnetization 0.0010551 augmentation part 200.2022282 magnetization 0.0011487 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.341842 electrons x Angstroem Tr[quadrupol] -14419.411827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003419 eV added-field ion interaction -6.951389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23302E-02 rms(broyden)= 0.23299E-02 rms(prec ) = 0.30442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 6.9168 6.9168 2.5694 1.7925 1.7925 1.6838 1.6838 1.5411 1.1976 1.1198 0.9742 0.9742 0.8936 0.8936 0.8401 0.7741 0.6626 0.6626 0.6713 0.6713 0.0502 0.5199 0.4267 0.3968 0.3505 0.3505 0.1670 0.1670 0.1716 0.1790 0.1912 0.1989 0.2260 0.3375 0.3275 0.3100 0.3100 0.2568 0.2568 0.2687 0.2901 0.2784 0.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.69746360 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402991.68782476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83868611 PAW double counting = 61899.32255630 -60278.01280805 entropy T*S EENTRO = 0.00062276 eigenvalues EBANDS = -2471.66498171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04632668 eV energy without entropy = -417.04694944 energy(sigma->0) = -417.04653427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 159) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6049 total energy-change (2. order) :-0.4551966E-04 (-0.3531269E-06) number of electron 674.0000011 magnetization -0.0002340 augmentation part 200.2021494 magnetization 0.0001728 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.343656 electrons x Angstroem Tr[quadrupol] -14419.575774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003455 eV added-field ion interaction -3.912268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18009E-02 rms(broyden)= 0.18004E-02 rms(prec ) = 0.20625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9771 7.2916 7.2916 2.5467 1.9438 1.7912 1.7912 1.6105 1.6105 1.1925 1.1179 0.9833 0.9833 0.8819 0.8819 0.8178 0.7801 0.7801 0.6444 0.6444 0.6783 0.0274 0.5745 0.4934 0.3946 0.3946 0.1663 0.1663 0.1710 0.1781 0.1955 0.1898 0.2222 0.3401 0.3401 0.3219 0.3219 0.3305 0.3042 0.2555 0.2555 0.2551 0.2631 0.2848 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.73654839 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402991.84913135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83859098 PAW double counting = 61899.15427282 -60277.84478051 entropy T*S EENTRO = 0.00061257 eigenvalues EBANDS = -2474.54244418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04637220 eV energy without entropy = -417.04698477 energy(sigma->0) = -417.04657639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 160) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5764 total energy-change (2. order) :-0.5001674E-04 (-0.4757143E-06) number of electron 674.0000011 magnetization -0.0030644 augmentation part 200.2018291 magnetization -0.0025349 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.346663 electrons x Angstroem Tr[quadrupol] -14419.654466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003516 eV added-field ion interaction -2.912200 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22296E-02 rms(broyden)= 0.22293E-02 rms(prec ) = 0.29920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7852 4.8624 1.9706 1.9706 1.8325 1.7383 1.7383 1.2828 1.1933 1.1072 1.0007 1.0007 0.9591 0.9300 0.8540 0.7631 0.7393 0.0089 0.6632 0.6272 0.5449 0.4488 0.4023 0.3882 0.1869 0.1697 0.1716 0.1760 0.1772 0.2145 0.3655 0.3497 0.3250 0.3116 0.2539 0.2595 0.3017 0.2679 0.2788 0.2820 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.73655565 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402992.39691470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83838402 PAW double counting = 61898.91882902 -60277.60927219 entropy T*S EENTRO = 0.00060191 eigenvalues EBANDS = -2474.99456500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04642222 eV energy without entropy = -417.04702413 energy(sigma->0) = -417.04662286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 161) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6989 total energy-change (2. order) :-0.3249130E-03 (-0.2067519E-05) number of electron 674.0000011 magnetization -0.0025330 augmentation part 200.2011012 magnetization -0.0019103 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.352275 electrons x Angstroem Tr[quadrupol] -14419.605602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003630 eV added-field ion interaction -5.061443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16190E-02 rms(broyden)= 0.16183E-02 rms(prec ) = 0.23654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7937 4.8767 2.1512 2.0277 2.0277 1.6626 1.6626 1.3016 1.2357 1.1366 1.0419 1.0419 0.9819 0.9638 0.8543 0.7788 0.0108 0.7194 0.6677 0.6677 0.5865 0.5457 0.4468 0.4030 0.3838 0.1697 0.1709 0.1840 0.1772 0.1754 0.3656 0.2147 0.3423 0.3248 0.3117 0.3017 0.2539 0.2595 0.2846 0.2833 0.2787 0.2679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.58719771 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402993.64322561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83762634 PAW double counting = 61898.54427241 -60277.23477227 entropy T*S EENTRO = 0.00060157 eigenvalues EBANDS = -2471.59840635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04674713 eV energy without entropy = -417.04734870 energy(sigma->0) = -417.04694766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 162) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4875 total energy-change (2. order) :-0.7510867E-04 (-0.1571082E-06) number of electron 674.0000011 magnetization -0.0024732 augmentation part 200.2011094 magnetization -0.0019215 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.351648 electrons x Angstroem Tr[quadrupol] -14419.496471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003618 eV added-field ion interaction -7.150805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48581E-03 rms(broyden)= 0.48453E-03 rms(prec ) = 0.66495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7969 4.8770 2.3707 2.0410 2.0410 1.6730 1.6730 1.3919 1.2407 1.1363 1.0509 1.0509 0.9848 0.9637 0.8480 0.8480 0.0079 0.7262 0.7262 0.6695 0.5958 0.5487 0.4600 0.4164 0.1692 0.1709 0.1753 0.1772 0.1824 0.2093 0.3865 0.3865 0.3700 0.3424 0.3231 0.3113 0.3009 0.2574 0.2532 0.2679 0.2854 0.2776 0.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49784841 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402993.56808867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83763387 PAW double counting = 61898.53908426 -60277.22980803 entropy T*S EENTRO = 0.00060748 eigenvalues EBANDS = -2469.58405863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04682224 eV energy without entropy = -417.04742972 energy(sigma->0) = -417.04702473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 163) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4144 total energy-change (2. order) :-0.9885701E-04 (-0.9410042E-07) number of electron 674.0000011 magnetization -0.0027337 augmentation part 200.2011301 magnetization -0.0021991 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.351312 electrons x Angstroem Tr[quadrupol] -14419.441622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003611 eV added-field ion interaction -8.192146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34746E-03 rms(broyden)= 0.34578E-03 rms(prec ) = 0.44975E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8087 4.9909 2.5034 2.0411 2.0411 1.7935 1.6094 1.5044 1.2323 1.1976 1.0802 1.0802 0.9761 0.9761 0.9782 0.0030 0.8613 0.7104 0.7104 0.7261 0.6542 0.6021 0.5676 0.4550 0.1693 0.1709 0.1760 0.1760 0.1811 0.2067 0.4007 0.3864 0.3784 0.3491 0.3297 0.3235 0.3112 0.2511 0.2576 0.2986 0.2690 0.2744 0.2877 0.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.45651466 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402993.50059671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83757907 PAW double counting = 61898.50637851 -60277.19725584 entropy T*S EENTRO = 0.00061212 eigenvalues EBANDS = -2468.61011197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04692110 eV energy without entropy = -417.04753322 energy(sigma->0) = -417.04712514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 164) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4152 total energy-change (2. order) :-0.1211210E-03 (-0.1124617E-06) number of electron 674.0000011 magnetization -0.0027219 augmentation part 200.2011302 magnetization -0.0021795 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.351338 electrons x Angstroem Tr[quadrupol] -14419.387336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003611 eV added-field ion interaction -9.241008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34854E-03 rms(broyden)= 0.34694E-03 rms(prec ) = 0.47596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8212 5.0211 2.7593 2.0898 2.0898 2.0351 1.5944 1.5944 1.2321 1.2321 1.0698 1.0698 1.0558 0.9750 0.9750 0.0037 0.8543 0.7645 0.7323 0.7323 0.6676 0.6030 0.5684 0.5304 0.4510 0.3937 0.1689 0.1709 0.1749 0.1749 0.1800 0.2064 0.3837 0.3680 0.3419 0.3225 0.3194 0.3114 0.2499 0.2573 0.2993 0.2848 0.2790 0.2752 0.2686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.40765142 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402993.44519463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83742680 PAW double counting = 61898.46116608 -60277.15206787 entropy T*S EENTRO = 0.00061167 eigenvalues EBANDS = -2467.61659476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04704222 eV energy without entropy = -417.04765389 energy(sigma->0) = -417.04724611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 165) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3816 total energy-change (2. order) :-0.9626315E-04 (-0.9704297E-07) number of electron 674.0000011 magnetization -0.0028413 augmentation part 200.2011349 magnetization -0.0023276 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.351398 electrons x Angstroem Tr[quadrupol] -14419.333653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003612 eV added-field ion interaction -10.291016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34243E-03 rms(broyden)= 0.34081E-03 rms(prec ) = 0.49161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8256 4.5735 2.9931 2.1359 2.1359 1.9022 1.3993 1.2441 1.2441 1.1351 1.0122 1.0122 0.9507 0.9507 0.9061 0.0047 0.7650 0.7650 0.6762 0.6762 0.6293 0.4931 0.4477 0.1721 0.1768 0.1768 0.1854 0.4052 0.2040 0.3806 0.3682 0.2357 0.2525 0.3300 0.3247 0.3153 0.3076 0.3076 0.2764 0.2764 0.2757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.35764254 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402993.40421849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83726659 PAW double counting = 61898.42619199 -60277.11706443 entropy T*S EENTRO = 0.00061143 eigenvalues EBANDS = -2466.60752720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04713848 eV energy without entropy = -417.04774992 energy(sigma->0) = -417.04734229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 166) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3474 total energy-change (2. order) :-0.6000351E-04 (-0.7364523E-07) number of electron 674.0000011 magnetization -0.0024597 augmentation part 200.2011362 magnetization -0.0019586 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.351523 electrons x Angstroem Tr[quadrupol] -14419.279548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003615 eV added-field ion interaction -11.343477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15643E-03 rms(broyden)= 0.15284E-03 rms(prec ) = 0.19615E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8359 4.5779 3.4721 2.1319 2.1319 1.9107 1.3996 1.3013 1.2287 1.1336 1.0316 1.0316 0.9334 0.9334 0.9099 0.9099 0.7512 0.7512 0.0038 0.6731 0.6309 0.5632 0.4931 0.4430 0.1721 0.1769 0.1769 0.1855 0.2041 0.4015 0.2359 0.3652 0.3573 0.2524 0.3364 0.2732 0.2754 0.2765 0.3095 0.3095 0.3048 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.30517854 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402993.36078572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83709892 PAW double counting = 61898.41103660 -60277.10182677 entropy T*S EENTRO = 0.00061028 eigenvalues EBANDS = -2465.59846942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04719849 eV energy without entropy = -417.04780877 energy(sigma->0) = -417.04740191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 167) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3428 total energy-change (2. order) :-0.3432419E-04 (-0.6641720E-07) number of electron 674.0000011 magnetization -0.0020765 augmentation part 200.2011407 magnetization -0.0016384 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.351547 electrons x Angstroem Tr[quadrupol] -14419.226136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003615 eV added-field ion interaction -12.393160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19936E-03 rms(broyden)= 0.19657E-03 rms(prec ) = 0.25846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8563 4.5925 4.0494 2.1243 2.1243 1.9381 1.7450 1.3984 1.2153 1.2153 1.1297 1.0238 1.0238 0.9561 0.9561 0.9061 0.0037 0.7587 0.7587 0.6766 0.6323 0.6041 0.4935 0.4435 0.1721 0.1764 0.1770 0.1851 0.2037 0.2074 0.4013 0.3666 0.3666 0.2525 0.2606 0.3347 0.3179 0.3160 0.3066 0.3066 0.2942 0.2759 0.2754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.25549505 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402993.33437365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83701867 PAW double counting = 61898.40256178 -60277.09329036 entropy T*S EENTRO = 0.00060999 eigenvalues EBANDS = -2464.57521336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04723281 eV energy without entropy = -417.04784280 energy(sigma->0) = -417.04743614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 168) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3601 total energy-change (2. order) :-0.2158610E-04 (-0.7182827E-07) number of electron 674.0000011 magnetization -0.0018081 augmentation part 200.2011381 magnetization -0.0014446 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.351600 electrons x Angstroem Tr[quadrupol] -14419.172355 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003617 eV added-field ion interaction -13.444044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14076E-03 rms(broyden)= 0.13677E-03 rms(prec ) = 0.17229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 5.3740 4.4415 2.1843 2.0960 2.0960 1.8912 1.4444 1.2334 1.2334 1.1331 1.0545 1.0545 0.9576 0.9576 0.9006 0.0032 0.7586 0.7586 0.6805 0.6805 0.6270 0.4907 0.4907 0.4296 0.1726 0.1726 0.1758 0.1785 0.1853 0.2071 0.3948 0.3701 0.2525 0.2571 0.3436 0.3343 0.3158 0.3134 0.3134 0.3016 0.2819 0.2739 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.20461005 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402993.29741739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83691652 PAW double counting = 61898.40150399 -60277.09211618 entropy T*S EENTRO = 0.00061000 eigenvalues EBANDS = -2463.56132047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04725440 eV energy without entropy = -417.04786440 energy(sigma->0) = -417.04745773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 169) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3515 total energy-change (2. order) :-0.3067296E-05 (-0.6065760E-07) number of electron 674.0000011 magnetization -0.0018081 augmentation part 200.2011381 magnetization -0.0014446 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.352056 electrons x Angstroem Tr[quadrupol] -14419.757501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003626 eV added-field ion interaction -1.907104 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74154112 Ewald energy TEWEN = 353021.50932576 -Hartree energ DENC = -402993.26288953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83684677 PAW double counting = 61898.40006056 -60277.09058745 entropy T*S EENTRO = 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.72424 E6 (eV) : -19.9471 E8 (eV) : -17.7771 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65227 1353.65227 1353.65227 Ewald 388705.09502387876.76257************ -401.39490 -12.66875 111.34816 Hartree398950.70999398290.92543************ -242.47285 -8.68929 123.47588 E(xc) -2990.81403 -2991.36708 -3010.64690 -0.56547 0.02656 -0.06588 Local ************************805611.93045 620.32666 27.72154 -230.54645 n-local 307.20304 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-.290E+01 -.338E-04 -.127E-03 0.489E-02 ----------------------------------------------------------------------------------------------- -.453E+02 0.525E+01 -.960E+01 0.853E-13 -.199E-12 0.207E-10 0.453E+02 -.525E+01 0.106E+02 0.602E-03 -.236E-03 -.105E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01429 6.37152 0.02087 0.000267 0.000054 -0.017325 9.62933 8.77063 0.01508 0.001061 0.001931 -0.019401 8.24511 6.37200 0.02336 0.002566 0.000243 -0.024086 6.85788 8.77153 0.01900 -0.000556 0.004075 -0.017952 12.40215 3.96879 0.02305 -0.004150 0.002437 -0.017933 11.01683 1.56919 0.02479 0.001500 -0.001046 -0.009990 9.63046 3.97043 0.02075 0.002238 -0.001807 -0.014876 2.70141 1.57197 0.02176 0.006271 -0.001407 -0.002998 15.17316 8.77165 0.02304 -0.005183 0.000778 -0.024311 13.78522 6.37097 0.02072 -0.003581 0.001043 -0.026519 12.40067 8.77033 0.01977 -0.000874 -0.001387 -0.019942 5.47262 6.37161 0.02227 -0.005513 0.002226 -0.035626 8.24442 1.56815 0.02296 -0.000814 -0.005298 -0.013518 6.85869 3.96953 0.02148 0.001440 -0.004337 -0.030776 5.47083 1.56876 0.02422 0.000132 0.000187 -0.006235 4.08535 3.96902 0.02287 -0.000007 -0.003802 -0.012761 12.40030 7.16735 2.31378 0.001384 -0.000881 0.004246 11.01577 4.76765 2.31400 0.008771 0.000064 0.000557 9.63074 7.16893 2.31737 0.007653 0.002007 -0.005607 13.78968 4.76632 2.31736 0.001725 0.000659 0.001244 11.01561 9.56847 2.31429 0.002579 -0.003083 0.006511 4.09219 2.37179 2.32738 0.015326 0.005247 0.026308 8.24678 9.57090 2.30926 0.008500 0.004231 0.004971 12.41055 2.37071 2.32307 0.011652 0.000307 0.002094 8.24462 4.76679 2.31460 0.005598 -0.004441 -0.023124 6.85997 7.16769 2.31333 -0.005884 0.005588 -0.031641 5.47330 4.76656 2.31259 0.002481 -0.001663 -0.006679 15.17222 7.16569 2.31124 -0.001137 -0.001118 -0.010632 9.63085 2.36832 2.31632 0.004208 -0.008804 -0.008143 13.78598 9.57004 2.31721 0.000686 -0.002741 0.005886 6.85626 2.36916 2.31718 0.000446 -0.000321 0.008008 16.56059 9.56895 2.31697 -0.000235 0.007525 -0.004410 5.47771 3.16697 4.58508 0.006108 0.012150 0.017104 4.08617 5.56506 4.56322 -0.001318 0.001760 -0.032001 2.71017 3.16537 4.59316 0.012137 0.005896 -0.000847 12.39592 5.56029 4.56791 0.013412 0.002424 0.003670 6.85959 0.76509 4.57772 -0.011296 -0.002448 0.004956 11.01666 7.96451 4.57176 0.001778 0.003453 0.006254 4.08625 0.76034 4.57335 0.006379 0.014734 0.015750 13.78877 7.97070 4.56528 0.004237 0.002294 0.000689 9.63019 5.55935 4.57624 0.030478 0.003804 -0.051749 8.25067 3.15579 4.56695 0.008292 0.004435 -0.018623 6.86766 5.56739 4.55890 -0.007588 0.011247 -0.052530 11.02044 3.15864 4.56990 0.028310 -0.016146 -0.016098 8.24300 7.96899 4.56719 0.002531 0.055540 -0.053855 1.31666 0.76580 4.57301 0.015359 0.011576 0.017002 5.47240 7.97448 4.56246 -0.000127 0.023443 -0.032409 9.63175 0.76624 4.57671 0.008837 -0.002382 0.000861 6.85999 3.95211 6.82353 -0.019566 0.042997 -0.079330 5.46754 1.54085 6.87617 -0.002773 0.014875 0.018323 4.06662 3.97217 6.87961 -0.010719 0.032338 0.022653 8.24956 1.54870 6.88735 -0.007162 0.016747 -0.048157 5.48259 6.39161 6.81551 0.005122 0.035778 -0.067888 15.17085 8.76536 6.87685 0.008404 0.006673 -0.001888 13.76866 6.37472 6.84258 0.008060 0.015574 -0.004041 12.39897 8.76072 6.87341 0.006604 0.001331 0.013444 2.69862 1.54966 6.87689 0.000515 0.021817 0.024257 12.39261 3.95827 6.87650 0.018236 0.011645 0.004297 11.01695 1.55553 6.87592 0.013278 0.005464 0.014279 9.65279 3.95413 6.86674 0.035148 0.014331 -0.117114 9.63095 8.75749 6.87398 0.020091 0.048889 0.011680 8.27048 6.38406 6.86195 0.005550 0.048826 -0.135089 6.86472 8.76532 6.87389 -0.007936 0.029499 -0.001738 11.01320 6.35784 6.87657 0.039849 0.026824 0.005522 8.05078 3.72615 9.24037 0.371260 -0.171040 -0.279581 7.96582 5.26902 9.03879 0.211251 0.326945 -0.184585 5.53182 4.67390 9.41005 -0.020340 0.011760 -0.071183 4.61086 5.91131 9.36365 -0.161715 -0.016876 -0.083765 7.41953 4.46282 9.15565 -0.811302 -0.529597 -0.186459 4.59727 4.93770 9.26450 -0.050922 -0.189275 0.356248 8.80375 4.00148 11.27625 0.648470 0.548609 0.263182 6.57331 5.21873 11.63339 0.491006 0.478622 0.223724 7.41291 4.04231 11.65685 -0.966489 -0.961000 0.819697 ----------------------------------------------------------------------------------- total drift: 0.000391 0.000076 -0.003544 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7714936654 eV energy without entropy= -454.7721008492 energy(sigma->0) = -454.77169606 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.792 2 0.375 0.214 7.202 7.791 3 0.375 0.215 7.202 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.203 7.793 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.203 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.203 7.792 14 0.376 0.214 7.203 7.792 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.202 7.791 17 0.366 0.274 7.197 7.836 18 0.366 0.274 7.197 7.836 19 0.366 0.273 7.197 7.836 20 0.366 0.273 7.198 7.837 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.273 7.196 7.835 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.365 0.274 7.199 7.838 28 0.366 0.274 7.198 7.837 29 0.366 0.274 7.197 7.836 30 0.366 0.273 7.196 7.835 31 0.365 0.273 7.198 7.837 32 0.366 0.274 7.195 7.835 33 0.367 0.277 7.190 7.833 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.192 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.837 41 0.366 0.273 7.198 7.837 42 0.366 0.275 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.201 7.840 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.197 7.838 48 0.366 0.273 7.199 7.838 49 0.362 0.227 7.206 7.795 50 0.374 0.212 7.209 7.795 51 0.357 0.213 7.205 7.775 52 0.375 0.214 7.208 7.797 53 0.374 0.217 7.220 7.812 54 0.376 0.216 7.203 7.794 55 0.377 0.216 7.209 7.802 56 0.376 0.216 7.201 7.793 57 0.375 0.214 7.204 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.216 7.201 7.793 60 0.377 0.217 7.214 7.808 61 0.377 0.218 7.199 7.794 62 0.381 0.219 7.219 7.819 63 0.376 0.217 7.201 7.794 64 0.377 0.217 7.201 7.795 65 1.169 0.649 0.365 2.182 66 1.157 0.643 0.355 2.155 67 1.168 0.661 0.351 2.180 68 1.173 0.628 0.350 2.151 69 0.148 0.643 0.000 0.791 70 0.148 0.638 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.623 0.000 0.779 73 0.522 0.695 0.117 1.334 -------------------------------------------------- tot 29.49 21.45 462.40 513.34 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): 17697.191 User time (sec): 14378.610 System time (sec): 3318.580 Elapsed time (sec): 17706.290 Maximum memory used (kb): 218092. Average memory used (kb): N/A Minor page faults: 374212 Major page faults: 0 Voluntary context switches: 6450