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 2024.09.17 03:50:06 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 4 2.77 12 2.77 19 2.78 25 2.78 26 2.78 4 0.161 0.913 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78 26 2.78 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.911 0.163 0.001- 5 2.77 8 2.77 9 2.77 13 2.77 4 2.77 7 2.77 29 2.78 32 2.78 24 2.78 7 0.661 0.413 0.001- 5 2.77 6 2.77 14 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78 25 2.78 8 0.161 0.163 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.78 32 2.78 28 2.78 10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.661 0.913 0.001- 1 2.77 15 2.77 2 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78 17 2.78 12 0.161 0.663 0.001- 16 2.77 10 2.77 9 2.77 3 2.77 14 2.77 4 2.77 26 2.78 28 2.78 27 2.78 13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.78 30 2.78 31 2.78 14 0.411 0.413 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.78 31 2.78 27 2.78 15 0.411 0.163 0.001- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 21 2.78 31 2.78 22 2.78 16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 10 2.77 14 2.77 22 2.78 20 2.78 27 2.78 17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 30 2.77 28 2.77 20 2.77 21 2.77 10 2.78 1 2.78 11 2.78 18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.78 7 2.78 1 2.78 19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77 26 2.77 3 2.78 1 2.78 2 2.78 20 0.995 0.496 0.080- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.77 34 2.77 16 2.78 10 2.78 5 2.78 21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 11 2.78 15 2.78 2 2.78 22 0.245 0.247 0.080- 39 2.77 35 2.77 31 2.77 27 2.77 20 2.77 24 2.77 33 2.77 21 2.77 23 2.77 16 2.78 15 2.78 8 2.78 23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77 26 2.77 2 2.78 8 2.78 4 2.78 24 0.995 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 35 2.77 32 2.77 5 2.78 8 2.78 6 2.78 25 0.495 0.496 0.080- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 19 2.77 29 2.77 43 2.77 18 2.77 14 2.78 3 2.78 7 2.78 26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77 43 2.78 12 2.78 3 2.78 4 2.78 27 0.245 0.496 0.080- 20 2.77 28 2.77 43 2.77 22 2.77 31 2.77 34 2.77 26 2.77 25 2.77 33 2.78 16 2.78 12 2.78 14 2.78 28 0.995 0.746 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77 30 2.77 12 2.78 34 2.78 10 2.78 9 2.78 29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77 24 2.77 13 2.78 6 2.78 7 2.78 30 0.745 0.996 0.080- 37 2.76 48 2.76 40 2.76 32 2.77 29 2.77 17 2.77 21 2.77 31 2.77 28 2.77 9 2.78 11 2.78 13 2.78 31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77 33 2.77 15 2.78 14 2.78 13 2.78 32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 47 2.77 29 2.77 24 2.77 9 2.78 4 2.78 6 2.78 33 0.328 0.329 0.158- 35 2.76 34 2.77 43 2.77 22 2.77 31 2.77 37 2.77 42 2.77 39 2.78 27 2.78 49 2.80 50 2.80 51 2.81 34 0.079 0.579 0.158- 33 2.77 35 2.77 43 2.77 47 2.77 27 2.77 20 2.77 40 2.78 36 2.78 28 2.78 55 2.79 53 2.80 51 2.82 35 0.079 0.329 0.158- 33 2.76 34 2.77 22 2.77 36 2.77 39 2.77 24 2.77 20 2.77 44 2.78 46 2.78 51 2.80 58 2.80 57 2.80 36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77 40 2.78 34 2.78 55 2.79 64 2.81 58 2.81 37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.77 48 2.77 42 2.77 40 2.77 33 2.77 38 2.78 39 2.78 50 2.79 52 2.81 56 2.81 38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.78 36 2.78 55 2.80 54 2.80 56 2.81 41 0.579 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 36 2.77 44 2.77 43 2.77 38 2.77 45 2.77 62 2.80 64 2.80 60 2.82 42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.77 33 2.77 49 2.79 60 2.82 52 2.82 43 0.328 0.579 0.158- 34 2.77 47 2.77 27 2.77 45 2.77 33 2.77 41 2.77 25 2.77 42 2.77 26 2.78 53 2.80 49 2.81 62 2.81 44 0.829 0.329 0.157- 24 2.76 29 2.76 48 2.77 46 2.77 18 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.80 60 2.81 59 2.81 45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 38 2.77 46 2.77 41 2.77 63 2.80 61 2.80 62 2.81 46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77 35 2.78 57 2.80 59 2.81 63 2.81 47 0.078 0.829 0.157- 28 2.76 26 2.77 43 2.77 34 2.77 40 2.77 45 2.77 32 2.77 46 2.77 48 2.77 53 2.80 54 2.80 63 2.80 48 0.828 0.079 0.157- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 42 2.77 37 2.77 40 2.77 47 2.77 54 2.80 59 2.80 52 2.81 49 0.415 0.410 0.236- 52 2.76 60 2.76 62 2.78 50 2.78 42 2.79 33 2.80 51 2.80 43 2.81 53 2.81 50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 37 2.79 39 2.80 33 2.80 51 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 55 2.80 35 2.80 49 2.80 53 2.80 33 2.81 34 2.82 52 0.663 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.77 60 2.77 48 2.81 37 2.81 42 2.82 53 0.162 0.663 0.237- 68 2.64 63 2.76 54 2.77 62 2.78 55 2.79 47 2.80 34 2.80 43 2.80 51 2.80 49 2.81 54 0.911 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 40 2.80 47 2.80 48 2.80 55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 34 2.79 53 2.79 51 2.80 40 2.80 56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.81 37 2.81 57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80 35 2.80 58 0.911 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 42 2.82 41 2.82 61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.413 0.662 0.237- 66 2.40 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80 43 2.81 45 2.81 63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80 46 2.81 64 0.662 0.662 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.563 0.345 0.320- 66 2.10 66 0.437 0.561 0.312- 69 0.90 65 2.10 62 2.40 67 0.255 0.492 0.325- 70 1.02 68 1.52 68 0.117 0.628 0.324- 70 1.04 67 1.52 53 2.64 69 0.428 0.515 0.336- 66 0.90 70 0.156 0.526 0.314- 67 1.02 68 1.04 71 0.615 0.385 0.377- 72 0.291 0.530 0.387- 73 0.464 0.451 0.391- 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.661419790 0.663151930 0.001446530 0.411431940 0.913131390 0.001434390 0.411442300 0.663139230 0.001454390 0.161430310 0.913156630 0.001432780 0.911427280 0.413119140 0.001449080 0.911428770 0.163137770 0.001437710 0.661442710 0.413135390 0.001434490 0.161412070 0.163133120 0.001440180 0.911418970 0.913159790 0.001451610 0.911413270 0.663148700 0.001445120 0.661417720 0.913135140 0.001444880 0.161426570 0.663140080 0.001447850 0.661452930 0.163119360 0.001439020 0.411449220 0.413131670 0.001453620 0.411441620 0.163128960 0.001451370 0.161429270 0.413131220 0.001444790 0.744786890 0.746419050 0.079658320 0.744782180 0.496443290 0.079649700 0.494773590 0.746454190 0.079681200 0.994874590 0.496462280 0.079704900 0.494756930 0.996436750 0.079662440 0.244763500 0.246529900 0.079692510 0.244804520 0.996444500 0.079636560 0.994838080 0.246541930 0.079697090 0.494700250 0.496477710 0.079677840 0.244767690 0.746397630 0.079683910 0.244707260 0.496461860 0.079730350 0.994865240 0.746300970 0.079693090 0.744757350 0.246460550 0.079650970 0.744782640 0.996436870 0.079660510 0.494655000 0.246506340 0.079686720 0.994826600 0.996333170 0.079678440 0.328174770 0.329411020 0.157686270 0.078771380 0.578997510 0.157776110 0.078795020 0.329430070 0.157616300 0.828386290 0.578906160 0.157180630 0.578606880 0.079307110 0.157187380 0.578467080 0.829013520 0.157238140 0.328404240 0.078984390 0.157195110 0.828379780 0.829258980 0.157134620 0.578502550 0.578797550 0.157286220 0.578576480 0.329162010 0.157149780 0.328219150 0.579298310 0.157640940 0.828555920 0.328892260 0.157204770 0.328314130 0.829141320 0.157219910 0.078123550 0.079228850 0.157106110 0.078458740 0.828854020 0.157422230 0.828395570 0.079360280 0.157244990 0.414633960 0.410423280 0.236425020 0.413165540 0.159974550 0.236324830 0.161841660 0.410424150 0.237123550 0.662546300 0.161265390 0.236837390 0.161500290 0.663436500 0.236666310 0.911062420 0.912672250 0.236375660 0.909837740 0.662675150 0.236092130 0.661880240 0.911632730 0.236505990 0.162293700 0.160398090 0.236357090 0.911171210 0.411517420 0.236432440 0.912256170 0.161542960 0.236605000 0.662842110 0.411409430 0.236924780 0.412404030 0.911215330 0.236540970 0.413316450 0.662050670 0.236791550 0.162441890 0.912178280 0.236443360 0.661981980 0.661651620 0.236629380 0.562926390 0.344500220 0.320274870 0.436992490 0.561100040 0.311833420 0.255132480 0.492361160 0.324798020 0.117472650 0.628477990 0.323755900 0.428089940 0.514865480 0.335940320 0.156319610 0.526117340 0.313550610 0.614791320 0.384559690 0.377063630 0.291121070 0.529520790 0.387074450 0.463683970 0.450999020 0.391172800 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 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66141979 0.66315193 0.00144653 0.41143194 0.91313139 0.00143439 0.41144230 0.66313923 0.00145439 0.16143031 0.91315663 0.00143278 0.91142728 0.41311914 0.00144908 0.91142877 0.16313777 0.00143771 0.66144271 0.41313539 0.00143449 0.16141207 0.16313312 0.00144018 0.91141897 0.91315979 0.00145161 0.91141327 0.66314870 0.00144512 0.66141772 0.91313514 0.00144488 0.16142657 0.66314008 0.00144785 0.66145293 0.16311936 0.00143902 0.41144922 0.41313167 0.00145362 0.41144162 0.16312896 0.00145137 0.16142927 0.41313122 0.00144479 0.74478689 0.74641905 0.07965832 0.74478218 0.49644329 0.07964970 0.49477359 0.74645419 0.07968120 0.99487459 0.49646228 0.07970490 0.49475693 0.99643675 0.07966244 0.24476350 0.24652990 0.07969251 0.24480452 0.99644450 0.07963656 0.99483808 0.24654193 0.07969709 0.49470025 0.49647771 0.07967784 0.24476769 0.74639763 0.07968391 0.24470726 0.49646186 0.07973035 0.99486524 0.74630097 0.07969309 0.74475735 0.24646055 0.07965097 0.74478264 0.99643687 0.07966051 0.49465500 0.24650634 0.07968672 0.99482660 0.99633317 0.07967844 0.32817477 0.32941102 0.15768627 0.07877138 0.57899751 0.15777611 0.07879502 0.32943007 0.15761630 0.82838629 0.57890616 0.15718063 0.57860688 0.07930711 0.15718738 0.57846708 0.82901352 0.15723814 0.32840424 0.07898439 0.15719511 0.82837978 0.82925898 0.15713462 0.57850255 0.57879755 0.15728622 0.57857648 0.32916201 0.15714978 0.32821915 0.57929831 0.15764094 0.82855592 0.32889226 0.15720477 0.32831413 0.82914132 0.15721991 0.07812355 0.07922885 0.15710611 0.07845874 0.82885402 0.15742223 0.82839557 0.07936028 0.15724499 0.41463396 0.41042328 0.23642502 0.41316554 0.15997455 0.23632483 0.16184166 0.41042415 0.23712355 0.66254630 0.16126539 0.23683739 0.16150029 0.66343650 0.23666631 0.91106242 0.91267225 0.23637566 0.90983774 0.66267515 0.23609213 0.66188024 0.91163273 0.23650599 0.16229370 0.16039809 0.23635709 0.91117121 0.41151742 0.23643244 0.91225617 0.16154296 0.23660500 0.66284211 0.41140943 0.23692478 0.41240403 0.91121533 0.23654097 0.41331645 0.66205067 0.23679155 0.16244189 0.91217828 0.23644336 0.66198198 0.66165162 0.23662938 0.56292639 0.34450022 0.32027487 0.43699249 0.56110004 0.31183342 0.25513248 0.49236116 0.32479802 0.11747265 0.62847799 0.32375590 0.42808994 0.51486548 0.33594032 0.15631961 0.52611734 0.31355061 0.61479132 0.38455969 0.37706363 0.29112107 0.52952079 0.38707445 0.46368397 0.45099902 0.39117280 position of ions in cartesian coordinates (Angst): 11.00924353 6.36727742 0.04202519 9.62340191 8.76746432 0.04167249 8.23769792 6.36715548 0.04225354 6.85179898 8.76770666 0.04162571 12.39500726 3.96657848 0.04209927 11.00926475 1.56637324 0.04176894 9.62354364 3.96673450 0.04167539 2.69387950 1.56632860 0.04184070 15.16686509 8.76773700 0.04217277 13.78087811 6.36724641 0.04198422 12.39498982 8.76750032 0.04197725 5.46580346 6.36716364 0.04206353 8.23770578 1.56619648 0.04180700 6.85187042 3.96669878 0.04223117 5.46590883 1.56628865 0.04216580 4.07992197 3.96669446 0.04197463 12.39511321 7.16676971 2.31426632 11.00933305 4.76661834 2.31401589 9.62343578 7.16710711 2.31493104 13.78218764 4.76680067 2.31561958 11.00901670 9.56732377 2.31438601 4.08029421 2.36706582 2.31525962 8.23786252 9.56739818 2.31363414 12.39636208 2.36718132 2.31539268 8.23689074 4.76694882 2.31483342 6.85133205 7.16656404 2.31500977 5.46515582 4.76679664 2.31635896 15.16705207 7.16563596 2.31527647 9.62329113 2.36639995 2.31405278 13.78102718 9.56732492 2.31432994 6.85068545 2.36683961 2.31509141 16.55266448 9.56632924 2.31485085 5.46451383 3.16285191 4.58116645 4.08297365 5.55926569 4.58377652 2.69977131 3.16303482 4.57913366 12.39337212 5.55838859 4.56647639 6.85459103 0.76147011 4.56667250 11.00900051 7.95980352 4.56814720 4.07883063 0.75837150 4.56689707 13.78111809 7.96216031 4.56513969 9.62233423 5.55734577 4.56954404 8.23931194 3.16046103 4.56558013 6.85024337 5.56215383 4.57984951 11.00931342 3.15787102 4.56717772 8.23628845 7.96103060 4.56761757 1.30534902 0.76071869 4.56431141 5.46457432 7.95827208 4.57349546 9.62426778 0.76198062 4.56834621 6.87216549 3.94069408 6.86871705 5.46753545 1.53600147 6.86580628 4.06948760 3.94070243 6.88901103 8.23955047 1.54839552 6.88069739 5.46826398 6.37000973 6.87572710 15.16020941 8.76305587 6.86728302 13.76078527 6.36269960 6.85904579 12.39178919 8.75307488 6.87106942 2.68849254 1.54006811 6.86674352 12.38328919 3.95119950 6.86893261 11.00959730 1.55106062 6.87394590 9.62949088 3.95016263 6.88323628 9.62355779 8.74906720 6.87208567 8.25244206 6.35670363 6.87936563 6.85759084 8.75831300 6.86924987 11.00715958 6.35287214 6.87465420 8.15082756 3.30773142 9.30475742 7.95532123 5.38742248 9.05951294 5.55800716 4.72742362 9.43616584 4.78634325 6.03435432 9.40588974 7.60032062 4.94349967 9.75987652 4.64960451 5.05153481 9.10940145 8.94791645 3.69236388 10.95460786 6.16300155 5.08421316 11.24544633 7.64090756 4.33028352 11.36451328 -------------------------------------------------------------------------------------------------------- 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 4637 (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) : 0.4228403E+04 (-0.2537943E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14393.460106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010887 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66317970 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404906.03528431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73713753 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00153279 eigenvalues EBANDS = 2485.14311901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.40327410 eV energy without entropy = 4228.40480688 energy(sigma->0) = 4228.40378503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4326212E+04 (-0.3920337E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14393.460106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010887 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66317970 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404906.03528431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73713753 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00038508 eigenvalues EBANDS = -1841.07033111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.80902832 eV energy without entropy = -97.80864324 energy(sigma->0) = -97.80889996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3254147E+03 (-0.3030291E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14393.460106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010887 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66317970 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404906.03528431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73713753 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.02179146 eigenvalues EBANDS = -2166.50720037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.22372104 eV energy without entropy = -423.24551249 energy(sigma->0) = -423.23098486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.8801683E+01 (-0.8687475E+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 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14393.460106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010887 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66317970 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404906.03528431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73713753 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01656973 eigenvalues EBANDS = -2175.30366132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.02540372 eV energy without entropy = -432.04197345 energy(sigma->0) = -432.03092696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.2808914E+00 (-0.2802405E+00) number of electron 674.0000008 magnetization 69.8763710 augmentation part 187.6865676 magnetization 53.5527190 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem Tr[quadrupol] -14393.460106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98881E+01 rms(broyden)= 0.98877E+01 rms(prec ) = 0.99915E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66317970 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404906.03528431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.73713753 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01638130 eigenvalues EBANDS = -2175.58436427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.30629510 eV energy without entropy = -432.32267640 energy(sigma->0) = -432.31175553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9657 total energy-change (2. order) :-0.2607165E+01 (-0.1057681E+02) number of electron 674.0000008 magnetization 68.4476938 augmentation part 201.6857997 magnetization 55.4738085 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 2.295491 electrons x Angstroem Tr[quadrupol] -14373.005710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.154156 eV added-field ion interaction 5.474493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95458E+01 rms(broyden)= 0.95440E+01 rms(prec ) = 0.11354E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5714 0.5714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.97262947 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -403872.82382797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.08523409 PAW double counting = 51885.00571693 -50178.25552591 entropy T*S EENTRO = -0.01122589 eigenvalues EBANDS = -3131.93119164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91345968 eV energy without entropy = -434.90223378 energy(sigma->0) = -434.90971771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) :-0.3838379E+03 (-0.3458951E+02) number of electron 674.0000008 magnetization 67.2928415 augmentation part 183.2244098 magnetization 48.7238250 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -6.912661 electrons x Angstroem Tr[quadrupol] -14388.526643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.397974 eV added-field ion interaction -202.109724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15692E+02 rms(broyden)= 0.15691E+02 rms(prec ) = 0.21478E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3841 0.6844 0.0838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1150.14459476 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404642.06225648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85331361 PAW double counting = 53724.42379915 -52030.71458409 entropy T*S EENTRO = -0.00712662 eigenvalues EBANDS = -2516.43382916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -818.75135759 eV energy without entropy = -818.74423097 energy(sigma->0) = -818.74898205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9971 total energy-change (2. order) : 0.3530671E+03 (-0.8074207E+01) number of electron 674.0000008 magnetization 63.4291909 augmentation part 193.7582620 magnetization 51.2168531 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.084300 electrons x Angstroem Tr[quadrupol] -14398.210238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034396 eV added-field ion interaction -28.467190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87046E+01 rms(broyden)= 0.87043E+01 rms(prec ) = 0.98587E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5062 1.1143 0.2753 0.1289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.15070632 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404749.54788604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.87263686 PAW double counting = 55172.63774893 -53497.13582673 entropy T*S EENTRO = 0.00806687 eigenvalues EBANDS = -2210.71445378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.68427632 eV energy without entropy = -465.69234319 energy(sigma->0) = -465.68696528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10429 total energy-change (2. order) :-0.5353441E+02 (-0.8210432E+01) number of electron 674.0000008 magnetization 59.2298742 augmentation part 197.3464787 magnetization 45.1812465 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -3.214943 electrons x Angstroem Tr[quadrupol] -14380.068060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.302381 eV added-field ion interaction -113.181714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98906E+01 rms(broyden)= 0.98904E+01 rms(prec ) = 0.13694E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7165 1.9529 0.5589 0.2512 0.1030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1240.16819711 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404151.19114851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86795256 PAW double counting = 59077.40894786 -57441.46784716 entropy T*S EENTRO = 0.00411255 eigenvalues EBANDS = -2746.05362792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -519.21868227 eV energy without entropy = -519.22279482 energy(sigma->0) = -519.22005312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) : 0.1475494E+03 (-0.4280211E+01) number of electron 674.0000008 magnetization 57.6592800 augmentation part 199.3760944 magnetization 43.1385192 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -3.112373 electrons x Angstroem Tr[quadrupol] -14418.088955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.283395 eV added-field ion interaction -128.143110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39468E+01 rms(broyden)= 0.39465E+01 rms(prec ) = 0.49389E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6705 1.9042 0.5479 0.5479 0.2488 0.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1225.22578759 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -405003.73405048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 382.85873765 PAW double counting = 62450.23561345 -60831.96768732 entropy T*S EENTRO = -0.02146646 eigenvalues EBANDS = -1721.31090092 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.66923524 eV energy without entropy = -371.64776878 energy(sigma->0) = -371.66207976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) : 0.7349937E+01 (-0.1682752E+01) number of electron 674.0000008 magnetization 56.6403868 augmentation part 199.8949580 magnetization 39.6223671 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.240398 electrons x Angstroem Tr[quadrupol] -14415.504868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.146845 eV added-field ion interaction -98.926552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28606E+01 rms(broyden)= 0.28604E+01 rms(prec ) = 0.30747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6522 1.8966 0.6619 0.6619 0.1038 0.2415 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1254.57889592 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404911.37835579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.75285293 PAW double counting = 62227.71863234 -60608.10694306 entropy T*S EENTRO = -0.00558911 eigenvalues EBANDS = -1833.92352291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.31929845 eV energy without entropy = -364.31370934 energy(sigma->0) = -364.31743541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10275 total energy-change (2. order) : 0.5148137E+01 (-0.8622952E+00) number of electron 674.0000008 magnetization 55.4203338 augmentation part 201.3170057 magnetization 39.5449706 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.836148 electrons x Angstroem Tr[quadrupol] -14407.801573 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020454 eV added-field ion interaction -21.952216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16334E+01 rms(broyden)= 0.16322E+01 rms(prec ) = 0.16995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 1.9816 0.6722 0.6722 0.1038 0.2503 0.4247 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.67962242 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404671.79288709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.93566489 PAW double counting = 62075.52237796 -60457.81566647 entropy T*S EENTRO = 0.00418366 eigenvalues EBANDS = -2140.74918793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.17116132 eV energy without entropy = -359.17534498 energy(sigma->0) = -359.17255587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10554 total energy-change (2. order) :-0.3655538E+01 (-0.2912055E+00) number of electron 674.0000008 magnetization 54.2456995 augmentation part 201.0329298 magnetization 38.0894858 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.526512 electrons x Angstroem Tr[quadrupol] -14404.822470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008110 eV added-field ion interaction -15.393970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13042E+01 rms(broyden)= 0.13041E+01 rms(prec ) = 0.13422E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6503 1.9432 0.7749 0.7749 0.5218 0.5218 0.1038 0.2481 0.3134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.25021272 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404632.09926789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.30184856 PAW double counting = 62064.32781675 -60446.32633592 entropy T*S EENTRO = -0.01120737 eigenvalues EBANDS = -2187.31449704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.82669895 eV energy without entropy = -362.81549158 energy(sigma->0) = -362.82296316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) :-0.4136368E+01 (-0.1899269E+00) number of electron 674.0000008 magnetization 51.5159932 augmentation part 200.8234948 magnetization 35.7609239 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.263479 electrons x Angstroem Tr[quadrupol] -14402.398040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002031 eV added-field ion interaction -8.489618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14965E+01 rms(broyden)= 0.14965E+01 rms(prec ) = 0.16241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6727 1.8048 0.9629 0.9629 0.6988 0.6988 0.1038 0.3417 0.2402 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.16064358 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404590.67082932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.87960713 PAW double counting = 61887.31029148 -60267.55131897 entropy T*S EENTRO = -0.00540427 eigenvalues EBANDS = -2239.13078778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.96306690 eV energy without entropy = -366.95766264 energy(sigma->0) = -366.96126548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11034 total energy-change (2. order) :-0.7462130E+01 (-0.2802849E+00) number of electron 674.0000008 magnetization 49.3329575 augmentation part 200.7267579 magnetization 33.7094074 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.443755 electrons x Angstroem Tr[quadrupol] -14396.104438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005761 eV added-field ion interaction 7.678316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13352E+01 rms(broyden)= 0.13348E+01 rms(prec ) = 0.15855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6800 1.8519 1.0344 1.0344 0.7278 0.6445 0.6445 0.1038 0.3044 0.2519 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.32484757 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404472.92089571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.90117529 PAW double counting = 61597.38076173 -59975.47920852 entropy T*S EENTRO = 0.00214155 eigenvalues EBANDS = -2377.67874999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42519684 eV energy without entropy = -374.42733839 energy(sigma->0) = -374.42591069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10527 total energy-change (2. order) :-0.4082383E+01 (-0.1446202E+00) number of electron 674.0000008 magnetization 48.8543393 augmentation part 201.3502423 magnetization 34.3817200 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.797399 electrons x Angstroem Tr[quadrupol] -14393.161169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018602 eV added-field ion interaction 44.726378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17657E+01 rms(broyden)= 0.17632E+01 rms(prec ) = 0.20645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6573 1.8839 1.1200 1.1200 0.8522 0.6140 0.6140 0.1038 0.2964 0.2568 0.2008 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.36006845 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404390.25724123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19015172 PAW double counting = 61595.61508793 -59974.77354448 entropy T*S EENTRO = -0.00135190 eigenvalues EBANDS = -2497.68548111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.50757937 eV energy without entropy = -378.50622748 energy(sigma->0) = -378.50712874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10116 total energy-change (2. order) : 0.1153602E+01 (-0.3653051E-01) number of electron 674.0000008 magnetization 46.3862377 augmentation part 200.5389016 magnetization 31.2770799 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.670334 electrons x Angstroem Tr[quadrupol] -14394.400795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013146 eV added-field ion interaction 49.599442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89934E+00 rms(broyden)= 0.89568E+00 rms(prec ) = 0.10621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6451 1.8739 1.1650 1.1650 0.7083 0.7083 0.7458 0.1038 0.3432 0.3432 0.2482 0.2053 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.23858838 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404410.64306476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.52426705 PAW double counting = 61575.13195861 -59954.08512363 entropy T*S EENTRO = -0.00397570 eigenvalues EBANDS = -2481.56135861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.35397742 eV energy without entropy = -377.35000172 energy(sigma->0) = -377.35265219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12182 total energy-change (2. order) :-0.6468555E+01 (-0.1532690E+00) number of electron 674.0000008 magnetization 44.2516302 augmentation part 201.3296334 magnetization 30.8979354 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.998935 electrons x Angstroem Tr[quadrupol] -14390.499736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029193 eV added-field ion interaction 79.874259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17798E+01 rms(broyden)= 0.17776E+01 rms(prec ) = 0.19805E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 1.7931 1.7931 1.0273 0.7864 0.7864 0.5141 0.5141 0.1038 0.3453 0.2573 0.2581 0.2008 0.1164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.49735875 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404319.00000932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.30692330 PAW double counting = 61546.01735460 -59926.03286618 entropy T*S EENTRO = -0.00561686 eigenvalues EBANDS = -2604.65040816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.82253263 eV energy without entropy = -383.81691577 energy(sigma->0) = -383.82066035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.6667466E+00 (-0.8532876E-01) number of electron 674.0000008 magnetization 43.9549309 augmentation part 200.7129530 magnetization 31.3175526 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.969274 electrons x Angstroem Tr[quadrupol] -14388.917152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027485 eV added-field ion interaction 77.502594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10502E+01 rms(broyden)= 0.10490E+01 rms(prec ) = 0.11501E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6075 1.7947 1.7947 1.0234 0.7866 0.7866 0.5159 0.5159 0.3445 0.1038 0.2558 0.2597 0.2008 0.1163 0.0062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.12740115 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404300.04757340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.71919710 PAW double counting = 61416.17263505 -59795.62121075 entropy T*S EENTRO = -0.00971776 eigenvalues EBANDS = -2621.87474184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.48927922 eV energy without entropy = -384.47956146 energy(sigma->0) = -384.48603996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.2445507E+00 (-0.8999261E-02) number of electron 674.0000008 magnetization 44.0977755 augmentation part 200.6749135 magnetization 31.7932837 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.955330 electrons x Angstroem Tr[quadrupol] -14388.860969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026700 eV added-field ion interaction 76.387667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10064E+01 rms(broyden)= 0.10061E+01 rms(prec ) = 0.11019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5850 1.8121 1.8121 0.9821 0.7914 0.7914 0.5091 0.5091 0.3534 0.2570 0.2570 0.1038 0.2009 0.1358 0.1184 0.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.01325925 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404300.23133533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.59482657 PAW double counting = 61396.42085935 -59775.62739028 entropy T*S EENTRO = -0.01161131 eigenvalues EBANDS = -2620.93716941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.73382991 eV energy without entropy = -384.72221859 energy(sigma->0) = -384.72995947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10372 total energy-change (2. order) :-0.6643117E-01 (-0.3658325E-02) number of electron 674.0000008 magnetization 43.8658595 augmentation part 200.6617498 magnetization 31.1737162 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.971890 electrons x Angstroem Tr[quadrupol] -14388.708839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027634 eV added-field ion interaction 77.711803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99704E+00 rms(broyden)= 0.99682E+00 rms(prec ) = 0.10994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5964 1.8363 1.8363 0.9266 0.7888 0.7888 0.6386 0.3258 0.3730 0.3730 0.3601 0.3601 0.1038 0.2525 0.2613 0.2005 0.1168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.33646117 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404296.15625847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.55359086 PAW double counting = 61395.91806032 -59775.12633246 entropy T*S EENTRO = -0.01143617 eigenvalues EBANDS = -2626.35907757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.80026108 eV energy without entropy = -384.78882491 energy(sigma->0) = -384.79644902 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10863 total energy-change (2. order) :-0.6596653E+00 (-0.4943765E-02) number of electron 674.0000008 magnetization 43.1438311 augmentation part 200.7357824 magnetization 30.1651502 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.967018 electrons x Angstroem Tr[quadrupol] -14388.659032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027358 eV added-field ion interaction 77.322172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10639E+01 rms(broyden)= 0.10632E+01 rms(prec ) = 0.11745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5918 1.8523 1.8523 0.7738 0.7738 0.7741 0.7741 0.5272 0.5272 0.3189 0.3863 0.3534 0.1038 0.2582 0.2582 0.2008 0.2090 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.94710651 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404294.63562998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.12548549 PAW double counting = 61371.45917349 -59750.38311788 entropy T*S EENTRO = -0.01153047 eigenvalues EBANDS = -2628.00614478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.45992639 eV energy without entropy = -385.44839593 energy(sigma->0) = -385.45608290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12536 total energy-change (2. order) :-0.1240876E+01 (-0.1650794E-01) number of electron 674.0000008 magnetization 41.2641810 augmentation part 200.7293776 magnetization 28.4054705 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.949620 electrons x Angstroem Tr[quadrupol] -14388.749074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026382 eV added-field ion interaction 73.097779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10838E+01 rms(broyden)= 0.10835E+01 rms(prec ) = 0.11926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6391 1.8385 1.8385 0.9313 0.9313 1.0570 0.7959 0.7959 0.5802 0.5802 0.3220 0.3692 0.1038 0.2992 0.2816 0.2489 0.2004 0.2130 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.72368991 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404300.06970451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.42712125 PAW double counting = 61319.11890278 -59697.34625938 entropy T*S EENTRO = -0.00928421 eigenvalues EBANDS = -2619.58999928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.70080220 eV energy without entropy = -386.69151799 energy(sigma->0) = -386.69770747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13603 total energy-change (2. order) :-0.1828058E+01 (-0.4278686E-01) number of electron 674.0000008 magnetization 37.2264596 augmentation part 200.5075388 magnetization 25.0665649 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.901295 electrons x Angstroem Tr[quadrupol] -14388.948985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023765 eV added-field ion interaction 63.999607 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75802E+00 rms(broyden)= 0.75648E+00 rms(prec ) = 0.82579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 2.3262 2.3262 1.2289 1.2289 0.8338 0.8338 0.8426 0.5892 0.5892 0.3306 0.4953 0.1038 0.3141 0.3141 0.2677 0.2491 0.2001 0.2078 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.62813447 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404317.37078947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.91553803 PAW double counting = 61317.59071965 -59695.75960176 entropy T*S EENTRO = -0.01142145 eigenvalues EBANDS = -2593.56617099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.52886028 eV energy without entropy = -388.51743883 energy(sigma->0) = -388.52505313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15535 total energy-change (2. order) :-0.5530477E+01 (-0.1714124E+00) number of electron 674.0000008 magnetization 35.6870599 augmentation part 200.6321750 magnetization 24.4510066 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.878054 electrons x Angstroem Tr[quadrupol] -14388.571537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022555 eV added-field ion interaction 54.489960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99668E+00 rms(broyden)= 0.99556E+00 rms(prec ) = 0.10913E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7168 2.6324 2.3927 1.3261 1.3261 0.8682 0.8682 0.7056 0.6040 0.6040 0.3309 0.4669 0.3795 0.3795 0.1038 0.3091 0.2679 0.2495 0.2007 0.2043 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.11969755 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404323.27266921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.16824823 PAW double counting = 61201.47191792 -59578.54981040 entropy T*S EENTRO = -0.01236332 eigenvalues EBANDS = -2581.02908959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.05933760 eV energy without entropy = -394.04697427 energy(sigma->0) = -394.05521649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14227 total energy-change (2. order) :-0.1447296E+01 (-0.3969816E-01) number of electron 674.0000008 magnetization 33.1325387 augmentation part 200.5607092 magnetization 22.3501504 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.845197 electrons x Angstroem Tr[quadrupol] -14388.960653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020899 eV added-field ion interaction 49.929164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96919E+00 rms(broyden)= 0.96912E+00 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7519 3.5044 2.1853 1.3776 1.3776 0.9675 0.9675 0.6589 0.6589 0.3312 0.5851 0.5851 0.5290 0.1038 0.3391 0.3074 0.2490 0.2715 0.2715 0.2026 0.1997 0.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.56055777 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404333.31972908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.19515288 PAW double counting = 61182.78746354 -59559.58067829 entropy T*S EENTRO = -0.01319300 eigenvalues EBANDS = -2567.18093828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.50663322 eV energy without entropy = -395.49344022 energy(sigma->0) = -395.50223555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14556 total energy-change (2. order) :-0.2515385E+01 (-0.7268900E-01) number of electron 674.0000008 magnetization 31.6833020 augmentation part 200.2936667 magnetization 22.0404364 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.737030 electrons x Angstroem Tr[quadrupol] -14389.952261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015892 eV added-field ion interaction 41.340289 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65741E+00 rms(broyden)= 0.65596E+00 rms(prec ) = 0.69871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7467 3.7903 2.1821 1.3571 1.3571 0.9979 0.9979 0.6839 0.6839 0.3314 0.5894 0.5894 0.5307 0.3572 0.1038 0.2942 0.2910 0.2492 0.2625 0.2625 0.1169 0.2007 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.97668957 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404351.67705958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.86768464 PAW double counting = 61184.84085172 -59561.71345373 entropy T*S EENTRO = -0.01604315 eigenvalues EBANDS = -2540.34541860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.02201789 eV energy without entropy = -398.00597474 energy(sigma->0) = -398.01667018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12790 total energy-change (2. order) :-0.1721949E+01 (-0.1712519E-01) number of electron 674.0000008 magnetization 31.1247516 augmentation part 200.2196759 magnetization 21.9417917 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.683255 electrons x Angstroem Tr[quadrupol] -14390.190590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013658 eV added-field ion interaction 32.208267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62214E+00 rms(broyden)= 0.62182E+00 rms(prec ) = 0.65321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7266 3.8163 2.1803 1.3602 1.3602 0.9812 0.9812 0.6820 0.6820 0.3314 0.5798 0.5798 0.5232 0.3606 0.3058 0.3058 0.1038 0.3040 0.2749 0.2493 0.1169 0.2331 0.2019 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.84690233 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404358.68161358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.29582377 PAW double counting = 61160.71790189 -59537.42874264 entropy T*S EENTRO = -0.01851726 eigenvalues EBANDS = -2524.52045281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.74396707 eV energy without entropy = -399.72544981 energy(sigma->0) = -399.73779465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11180 total energy-change (2. order) :-0.5323478E+00 (-0.3736820E-02) number of electron 674.0000008 magnetization 30.4271693 augmentation part 200.2004647 magnetization 21.4339838 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.669357 electrons x Angstroem Tr[quadrupol] -14390.203499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013108 eV added-field ion interaction 29.555975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60962E+00 rms(broyden)= 0.60955E+00 rms(prec ) = 0.63834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7224 3.8301 2.1835 1.3481 1.3481 0.9831 0.9831 0.6407 0.6407 0.6114 0.6114 0.3315 0.5372 0.5372 0.5048 0.3500 0.1038 0.3042 0.2491 0.2665 0.2633 0.1169 0.2035 0.1993 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.19516009 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404359.15289073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.83820109 PAW double counting = 61147.77922951 -59524.39470954 entropy T*S EENTRO = -0.01925844 eigenvalues EBANDS = -2521.56677804 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.27631483 eV energy without entropy = -400.25705638 energy(sigma->0) = -400.26989535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11966 total energy-change (2. order) :-0.6973717E+00 (-0.7568021E-02) number of electron 674.0000008 magnetization 29.1450456 augmentation part 200.2259145 magnetization 20.2548697 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.665053 electrons x Angstroem Tr[quadrupol] -14390.059568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012940 eV added-field ion interaction 27.381683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59309E+00 rms(broyden)= 0.59274E+00 rms(prec ) = 0.62688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7390 3.9335 2.1796 1.3279 1.3279 1.1316 1.1316 0.7667 0.7667 0.3315 0.6449 0.6449 0.5909 0.5909 0.5224 0.3624 0.1038 0.3061 0.3061 0.2730 0.2730 0.2493 0.1169 0.2002 0.2002 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.02103610 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404354.36354371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.24170548 PAW double counting = 61133.93437420 -59510.52334286 entropy T*S EENTRO = -0.02206014 eigenvalues EBANDS = -2524.30658688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.97368656 eV energy without entropy = -400.95162643 energy(sigma->0) = -400.96633319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13967 total energy-change (2. order) :-0.1211017E+01 (-0.2791768E-01) number of electron 674.0000008 magnetization 28.8442814 augmentation part 200.3222549 magnetization 20.0511346 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.658186 electrons x Angstroem Tr[quadrupol] -14389.968887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012674 eV added-field ion interaction 27.098945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67109E+00 rms(broyden)= 0.66918E+00 rms(prec ) = 0.72027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7315 3.9021 2.1850 1.3378 1.3378 1.1912 1.1912 0.8337 0.8337 0.3315 0.6553 0.6553 0.6021 0.6021 0.5079 0.3972 0.1038 0.3026 0.3026 0.2829 0.2829 0.2495 0.1169 0.2299 0.1985 0.2020 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.73856384 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404342.33058491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.17415777 PAW double counting = 61126.24010630 -59503.06244115 entropy T*S EENTRO = -0.02188738 eigenvalues EBANDS = -2535.96734972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.18470401 eV energy without entropy = -402.16281663 energy(sigma->0) = -402.17740822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11515 total energy-change (2. order) : 0.1310192E-01 (-0.3770401E-02) number of electron 674.0000008 magnetization 28.1543650 augmentation part 200.2900544 magnetization 19.5435030 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.643033 electrons x Angstroem Tr[quadrupol] -14390.097796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012097 eV added-field ion interaction 26.475047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63708E+00 rms(broyden)= 0.63688E+00 rms(prec ) = 0.68162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7190 3.9511 2.1663 1.3326 1.3326 1.1510 1.1510 0.8051 0.8051 0.6551 0.6551 0.6038 0.6038 0.4452 0.3315 0.5290 0.3994 0.1038 0.3090 0.3090 0.2804 0.2804 0.2489 0.2575 0.1169 0.2014 0.1991 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.11524220 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404342.57222834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.20063298 PAW double counting = 61135.90081387 -59512.80653676 entropy T*S EENTRO = -0.02353500 eigenvalues EBANDS = -2535.03072229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.17160209 eV energy without entropy = -402.14806709 energy(sigma->0) = -402.16375709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11976 total energy-change (2. order) :-0.4625648E+00 (-0.4456516E-02) number of electron 674.0000008 magnetization 26.4869765 augmentation part 200.2922725 magnetization 18.1947863 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.625343 electrons x Angstroem Tr[quadrupol] -14390.252028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011440 eV added-field ion interaction 25.746712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64710E+00 rms(broyden)= 0.64689E+00 rms(prec ) = 0.69427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7053 3.9451 2.1730 1.3347 1.3347 1.1546 1.1546 0.8037 0.8037 0.6514 0.6514 0.5998 0.5998 0.3315 0.5311 0.3971 0.3971 0.3897 0.1038 0.3086 0.3086 0.2807 0.2807 0.2490 0.2571 0.1169 0.2014 0.1992 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.38756428 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404341.04361490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83435284 PAW double counting = 61133.18617812 -59510.04754327 entropy T*S EENTRO = -0.02624574 eigenvalues EBANDS = -2535.96958948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.63416690 eV energy without entropy = -402.60792116 energy(sigma->0) = -402.62541832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14223 total energy-change (2. order) :-0.1102026E+01 (-0.1729016E-01) number of electron 674.0000008 magnetization 24.7259652 augmentation part 200.3044548 magnetization 17.2488758 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.612986 electrons x Angstroem Tr[quadrupol] -14391.771609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010993 eV added-field ion interaction 49.014034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69161E+00 rms(broyden)= 0.69110E+00 rms(prec ) = 0.74684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7369 3.9914 2.1638 1.2791 1.2791 1.3262 1.3262 0.9298 0.9298 0.8159 0.8159 0.3315 0.6611 0.6611 0.6007 0.6007 0.5414 0.4024 0.1038 0.3067 0.3067 0.2855 0.2855 0.2711 0.2490 0.1169 0.2016 0.1998 0.1998 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.65533343 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404337.94637671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.99857246 PAW double counting = 61116.48900600 -59493.21003629 entropy T*S EENTRO = -0.02861206 eigenvalues EBANDS = -2562.73881109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.73619302 eV energy without entropy = -403.70758096 energy(sigma->0) = -403.72665567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14277 total energy-change (2. order) :-0.8914239E+00 (-0.1794528E-01) number of electron 674.0000008 magnetization 24.3560397 augmentation part 200.2972640 magnetization 17.8528145 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.577600 electrons x Angstroem Tr[quadrupol] -14391.324828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009760 eV added-field ion interaction 32.397767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71568E+00 rms(broyden)= 0.71540E+00 rms(prec ) = 0.76791E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7386 4.0306 2.1531 1.3735 1.3735 1.3368 1.3368 1.0752 1.0752 0.8318 0.8318 0.3315 0.6709 0.6709 0.6045 0.6045 0.5299 0.4238 0.1038 0.3065 0.3065 0.2880 0.2880 0.2710 0.2487 0.1169 0.2158 0.2007 0.2007 0.1896 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.04029923 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404335.22818301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22667127 PAW double counting = 61104.62263655 -59481.38011709 entropy T*S EENTRO = -0.02824803 eigenvalues EBANDS = -2548.92540713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.62761697 eV energy without entropy = -404.59936894 energy(sigma->0) = -404.61820096 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11714 total energy-change (2. order) :-0.8666813E-01 (-0.2866068E-02) number of electron 674.0000008 magnetization 24.3900942 augmentation part 200.2898951 magnetization 18.1199204 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.561329 electrons x Angstroem Tr[quadrupol] -14391.115295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009218 eV added-field ion interaction 24.785937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70979E+00 rms(broyden)= 0.70978E+00 rms(prec ) = 0.75757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7541 4.0386 2.1491 1.6801 1.6801 1.0202 1.2840 1.2840 0.8318 0.8318 0.8480 0.8480 0.3315 0.6735 0.6735 0.6126 0.6126 0.5378 0.4591 0.1038 0.1169 0.3100 0.3100 0.3104 0.2790 0.2790 0.2513 0.2513 0.2012 0.1995 0.1888 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.42901142 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404336.35969745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07529211 PAW double counting = 61108.14307051 -59485.05692272 entropy T*S EENTRO = -0.02764040 eigenvalues EBANDS = -2539.96212979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.71428510 eV energy without entropy = -404.68664469 energy(sigma->0) = -404.70507163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10850 total energy-change (2. order) : 0.1385440E+00 (-0.1581608E-02) number of electron 674.0000008 magnetization 25.9680745 augmentation part 200.2941150 magnetization 19.6598798 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.564416 electrons x Angstroem Tr[quadrupol] -14390.785316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009320 eV added-field ion interaction 21.554219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72307E+00 rms(broyden)= 0.72302E+00 rms(prec ) = 0.77094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8240 4.3042 2.6180 2.1226 1.9771 1.9771 1.2338 1.2338 0.9431 0.9431 0.8181 0.8181 0.3315 0.6949 0.6949 0.6229 0.6229 0.5312 0.5312 0.1038 0.3516 0.3516 0.1169 0.3048 0.2844 0.2844 0.2806 0.2490 0.2535 0.2013 0.1994 0.1885 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.19719158 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404332.81756749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.27823651 PAW double counting = 61105.48579338 -59482.36547177 entropy T*S EENTRO = -0.02760429 eigenvalues EBANDS = -2540.37105022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.57574106 eV energy without entropy = -404.54813677 energy(sigma->0) = -404.56653963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16129 total energy-change (2. order) : 0.3592988E+00 (-0.4191106E-01) number of electron 674.0000008 magnetization 27.9200768 augmentation part 200.3745230 magnetization 20.3893110 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.594983 electrons x Angstroem Tr[quadrupol] -14389.932186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010357 eV added-field ion interaction 20.946298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82921E+00 rms(broyden)= 0.82863E+00 rms(prec ) = 0.88806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 4.8412 4.6095 2.0569 1.8282 1.8282 1.2578 1.2578 1.0419 1.0419 0.8617 0.8617 0.3315 0.7131 0.7131 0.5998 0.5998 0.5490 0.5490 0.5409 0.1038 0.3591 0.1169 0.3196 0.3041 0.3041 0.2729 0.2729 0.2494 0.2494 0.2013 0.1994 0.1885 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.58823392 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404316.26303814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95932072 PAW double counting = 61114.65317126 -59491.82197214 entropy T*S EENTRO = -0.02865869 eigenvalues EBANDS = -2556.34823047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.21644229 eV energy without entropy = -404.18778360 energy(sigma->0) = -404.20688939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16590 total energy-change (2. order) :-0.8665099E-01 (-0.3297241E-01) number of electron 674.0000008 magnetization 29.5007485 augmentation part 200.4289091 magnetization 20.5418619 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.594506 electrons x Angstroem Tr[quadrupol] -14391.049739 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010340 eV added-field ion interaction 42.215022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91519E+00 rms(broyden)= 0.91508E+00 rms(prec ) = 0.97856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8937 5.4945 4.8070 2.0343 1.7579 1.7579 1.2200 1.2200 1.1077 1.1077 0.8835 0.8835 0.7126 0.7126 0.3315 0.5955 0.5955 0.5610 0.5610 0.5197 0.1038 0.3747 0.3200 0.3081 0.3081 0.1169 0.2705 0.2705 0.2493 0.2493 0.2013 0.1995 0.1887 0.1771 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.85697436 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404319.46188096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07719057 PAW double counting = 61131.47810718 -59509.03712172 entropy T*S EENTRO = -0.01679033 eigenvalues EBANDS = -2574.24430361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.30309328 eV energy without entropy = -404.28630295 energy(sigma->0) = -404.29749651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14519 total energy-change (2. order) : 0.3024530E+00 (-0.8717114E-02) number of electron 674.0000008 magnetization 27.2719046 augmentation part 200.4289047 magnetization 17.6798667 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.583042 electrons x Angstroem Tr[quadrupol] -14390.291532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009945 eV added-field ion interaction 29.223863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95764E+00 rms(broyden)= 0.95762E+00 rms(prec ) = 0.10159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8538 5.0918 4.1040 2.0352 1.7977 1.7977 1.3048 1.3048 1.0398 1.0398 0.8530 0.8530 0.3315 0.4522 0.7204 0.7204 0.6034 0.6034 0.5595 0.5595 0.5629 0.1038 0.3625 0.1169 0.3229 0.3060 0.3060 0.2731 0.2731 0.2498 0.2498 0.2013 0.1994 0.2165 0.1885 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.86621041 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404322.19017973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31331105 PAW double counting = 61145.48319585 -59523.30429846 entropy T*S EENTRO = -0.01165535 eigenvalues EBANDS = -2558.20195531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.00064030 eV energy without entropy = -403.98898494 energy(sigma->0) = -403.99675518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14570 total energy-change (2. order) :-0.1001266E+01 (-0.1397148E-01) number of electron 674.0000008 magnetization 24.6618377 augmentation part 200.4085428 magnetization 15.8463211 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.581239 electrons x Angstroem Tr[quadrupol] -14391.632514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009884 eV added-field ion interaction 46.475568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87598E+00 rms(broyden)= 0.87596E+00 rms(prec ) = 0.93780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8580 5.6109 2.3285 2.3285 1.9746 1.7178 1.7178 1.4333 1.4333 1.0170 1.0170 0.8304 0.8304 0.3315 0.7313 0.7313 0.6190 0.6190 0.5742 0.5742 0.5742 0.1038 0.4009 0.1169 0.3367 0.3122 0.3122 0.2811 0.2811 0.2818 0.2491 0.2509 0.1885 0.1995 0.2014 0.2014 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.11797642 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404324.30973496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.37734041 PAW double counting = 61133.63331335 -59511.18665259 entropy T*S EENTRO = -0.01671665 eigenvalues EBANDS = -2573.66216360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.00190638 eV energy without entropy = -404.98518972 energy(sigma->0) = -404.99633416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16232 total energy-change (2. order) :-0.9787320E+00 (-0.4317450E-01) number of electron 674.0000008 magnetization 24.6911460 augmentation part 200.3527993 magnetization 17.2312210 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.532362 electrons x Angstroem Tr[quadrupol] -14392.627006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008291 eV added-field ion interaction 48.920849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83322E+00 rms(broyden)= 0.83309E+00 rms(prec ) = 0.88523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8800 5.6242 3.0027 3.0027 1.9517 1.6422 1.6422 1.4802 1.4802 1.0277 1.0277 0.8276 0.8276 0.7401 0.7401 0.3315 0.6284 0.6284 0.5990 0.5990 0.5438 0.1038 0.4193 0.1169 0.3368 0.3368 0.3210 0.2922 0.2922 0.2683 0.2683 0.2491 0.2491 0.2013 0.1995 0.1781 0.1885 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.56485000 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404332.32675023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27012424 PAW double counting = 61155.53625590 -59533.07624374 entropy T*S EENTRO = -0.02664991 eigenvalues EBANDS = -2567.96695588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.98063837 eV energy without entropy = -405.95398847 energy(sigma->0) = -405.97175507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15296 total energy-change (2. order) : 0.3992973E+00 (-0.2563068E-01) number of electron 674.0000008 magnetization 24.8520600 augmentation part 200.3276812 magnetization 17.5774896 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.512666 electrons x Angstroem Tr[quadrupol] -14393.055514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007689 eV added-field ion interaction 50.170140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89783E+00 rms(broyden)= 0.89769E+00 rms(prec ) = 0.93846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8656 5.6052 3.1444 3.1444 1.9562 1.6465 1.6465 1.4633 1.4633 1.0303 1.0303 0.8291 0.8291 0.7397 0.7397 0.3315 0.6279 0.6279 0.5959 0.5959 0.5446 0.4046 0.1038 0.3339 0.3339 0.3247 0.2917 0.2917 0.2667 0.2667 0.2488 0.2488 0.1169 0.2013 0.1995 0.1780 0.1888 0.1882 0.1143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.81474349 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404337.46735195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40246200 PAW double counting = 61210.09725773 -59587.87492257 entropy T*S EENTRO = -0.02924649 eigenvalues EBANDS = -2563.56901454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.58134111 eV energy without entropy = -405.55209461 energy(sigma->0) = -405.57159228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13139 total energy-change (2. order) : 0.4501769E+00 (-0.7708340E-02) number of electron 674.0000008 magnetization 24.7061819 augmentation part 200.3421271 magnetization 17.4417253 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.506072 electrons x Angstroem Tr[quadrupol] -14393.238727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007493 eV added-field ion interaction 51.034734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96418E+00 rms(broyden)= 0.96409E+00 rms(prec ) = 0.10024E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8535 5.9546 1.9756 1.9674 1.9674 1.9184 1.6887 1.6887 1.4448 1.4448 1.0442 1.0442 0.8150 0.8150 0.7573 0.7573 0.3315 0.6383 0.6383 0.6155 0.6155 0.5109 0.4402 0.4402 0.1038 0.3613 0.1169 0.3202 0.3024 0.3024 0.2769 0.2769 0.2522 0.2522 0.2483 0.2013 0.1994 0.1781 0.1885 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.67953391 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404340.00858765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64690118 PAW double counting = 61223.73133761 -59601.49024404 entropy T*S EENTRO = -0.02867518 eigenvalues EBANDS = -2561.70616131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.13116423 eV energy without entropy = -405.10248905 energy(sigma->0) = -405.12160584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.2846126E+00 (-0.2138948E-02) number of electron 674.0000008 magnetization 24.3179419 augmentation part 200.3230186 magnetization 17.0745852 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.507078 electrons x Angstroem Tr[quadrupol] -14393.268694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007522 eV added-field ion interaction 52.649128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91587E+00 rms(broyden)= 0.91586E+00 rms(prec ) = 0.95456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 6.2812 3.4607 1.9615 1.9615 1.8785 1.7430 1.7430 1.3904 1.3904 1.0558 1.0558 0.8113 0.8113 0.7677 0.7677 0.3315 0.6475 0.6475 0.6073 0.6073 0.5089 0.4705 0.4705 0.1038 0.3767 0.1169 0.3254 0.3098 0.3098 0.2801 0.2801 0.2759 0.2524 0.2480 0.2411 0.2013 0.1994 0.1781 0.1885 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.29389771 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404340.61866964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.46588595 PAW double counting = 61221.60948469 -59599.41708525 entropy T*S EENTRO = -0.02868170 eigenvalues EBANDS = -2562.76533981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.41577681 eV energy without entropy = -405.38709511 energy(sigma->0) = -405.40621624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12054 total energy-change (2. order) :-0.2789778E+00 (-0.2704387E-02) number of electron 674.0000008 magnetization 23.2892629 augmentation part 200.3051994 magnetization 16.1673090 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.489425 electrons x Angstroem Tr[quadrupol] -14393.321740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007008 eV added-field ion interaction 50.816270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87162E+00 rms(broyden)= 0.87161E+00 rms(prec ) = 0.91045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 6.7288 4.0846 2.2228 2.2228 1.8108 1.8108 1.8440 1.3326 1.3326 1.0587 1.0587 0.8063 0.8063 0.7890 0.7890 0.3315 0.6649 0.6649 0.5792 0.5792 0.5782 0.5782 0.5049 0.4400 0.1038 0.1169 0.3442 0.3171 0.2892 0.2892 0.2907 0.2907 0.2562 0.2485 0.2485 0.1781 0.1885 0.2013 0.1995 0.1960 0.1960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.46155498 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404343.15478593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22424597 PAW double counting = 61221.51842866 -59599.39179866 entropy T*S EENTRO = -0.02908100 eigenvalues EBANDS = -2558.36804990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.69475465 eV energy without entropy = -405.66567365 energy(sigma->0) = -405.68506098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13408 total energy-change (2. order) :-0.3761924E+00 (-0.4419528E-02) number of electron 674.0000008 magnetization 20.8165664 augmentation part 200.2791741 magnetization 14.1263665 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.448696 electrons x Angstroem Tr[quadrupol] -14393.482351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005890 eV added-field ion interaction 46.587451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83652E+00 rms(broyden)= 0.83650E+00 rms(prec ) = 0.87455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9499 7.5284 4.3560 2.5181 2.5181 1.8582 1.8582 1.8646 1.2973 1.2973 1.0525 1.0525 0.8856 0.8856 0.7651 0.7651 0.3315 0.6981 0.6981 0.6110 0.6110 0.6058 0.6058 0.4863 0.4863 0.1038 0.1169 0.3402 0.3402 0.3158 0.2976 0.2976 0.2759 0.2759 0.2482 0.2513 0.2513 0.2013 0.1994 0.1885 0.1935 0.1781 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.23385391 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404348.46270674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80699403 PAW double counting = 61220.23042252 -59598.18221012 entropy T*S EENTRO = -0.02933741 eigenvalues EBANDS = -2548.71269447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.07094703 eV energy without entropy = -406.04160962 energy(sigma->0) = -406.06116789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15218 total energy-change (2. order) :-0.5088622E+00 (-0.1182644E-01) number of electron 674.0000008 magnetization 20.2158199 augmentation part 200.2284324 magnetization 14.6825159 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.388428 electrons x Angstroem Tr[quadrupol] -14393.744520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004414 eV added-field ion interaction 40.329888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83133E+00 rms(broyden)= 0.83128E+00 rms(prec ) = 0.86874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9314 7.5829 4.3613 2.5386 2.5386 1.8543 1.8543 1.8705 1.2996 1.2996 1.0547 1.0547 0.8840 0.8840 0.7596 0.7596 0.3315 0.6984 0.6984 0.6116 0.6116 0.6056 0.6056 0.4836 0.4836 0.1038 0.3388 0.3388 0.1169 0.3165 0.2971 0.2971 0.2741 0.2741 0.2514 0.2514 0.2481 0.0716 0.2013 0.1994 0.1939 0.1885 0.1781 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.97776611 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404355.21961279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21198859 PAW double counting = 61201.95156149 -59579.91929495 entropy T*S EENTRO = -0.02498636 eigenvalues EBANDS = -2535.60196257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.57980924 eV energy without entropy = -406.55482288 energy(sigma->0) = -406.57148045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11146 total energy-change (2. order) : 0.3195229E-02 (-0.5596608E-03) number of electron 674.0000008 magnetization 21.1690092 augmentation part 200.2204380 magnetization 15.9208309 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.376014 electrons x Angstroem Tr[quadrupol] -14393.777660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004136 eV added-field ion interaction 37.919090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83476E+00 rms(broyden)= 0.83475E+00 rms(prec ) = 0.87219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 7.4467 4.4026 2.3846 2.3846 1.8829 1.8829 1.8557 1.2724 1.2724 0.8529 1.0295 1.0295 0.9530 0.9530 0.7732 0.7732 0.3315 0.7085 0.7085 0.6156 0.6156 0.6181 0.6181 0.4911 0.4911 0.1038 0.3633 0.3633 0.1169 0.3197 0.3077 0.3077 0.2814 0.2814 0.2802 0.2537 0.2483 0.2483 0.2013 0.1994 0.1885 0.1929 0.1781 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.56724645 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404355.78957487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21486288 PAW double counting = 61193.74445508 -59571.67287260 entropy T*S EENTRO = -0.02269706 eigenvalues EBANDS = -2532.66276513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.57661401 eV energy without entropy = -406.55391695 energy(sigma->0) = -406.56904832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) : 0.2228987E+00 (-0.7408057E-03) number of electron 674.0000008 magnetization 29.8913320 augmentation part 200.2163912 magnetization 24.1245589 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.371487 electrons x Angstroem Tr[quadrupol] -14393.662101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004037 eV added-field ion interaction 37.462592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81589E+00 rms(broyden)= 0.81588E+00 rms(prec ) = 0.85535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 4.6416 3.9785 3.9785 2.0635 2.0635 1.7436 1.2149 1.2149 0.4102 0.9761 0.9761 0.8206 0.8206 0.9795 0.9795 0.6366 0.6366 0.6185 0.6185 0.6094 0.6094 0.5087 0.1167 0.1167 0.3957 0.3527 0.3134 0.3071 0.3071 0.2837 0.2837 0.2795 0.2539 0.2491 0.1782 0.1812 0.2024 0.1989 0.1886 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.11084693 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404356.50317357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42067987 PAW double counting = 61209.53564017 -59587.56390543 entropy T*S EENTRO = -0.02653149 eigenvalues EBANDS = -2531.37200300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.35371528 eV energy without entropy = -406.32718380 energy(sigma->0) = -406.34487146 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17631 total energy-change (2. order) : 0.2849723E+01 (-0.5963750E-01) number of electron 674.0000008 magnetization 35.3399366 augmentation part 200.3126126 magnetization 25.7481662 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.372247 electrons x Angstroem Tr[quadrupol] -14393.071719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004054 eV added-field ion interaction 38.649807 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87973E+00 rms(broyden)= 0.87945E+00 rms(prec ) = 0.91976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9881 8.7463 4.9483 3.4002 2.0295 2.0295 1.9164 1.1994 1.1994 1.0073 1.0073 0.3992 0.8295 0.8295 0.9386 0.9386 0.6688 0.6688 0.6339 0.6339 0.5943 0.5943 0.5303 0.4542 0.1145 0.1145 0.3667 0.3114 0.3114 0.3116 0.2984 0.2796 0.2796 0.2806 0.2549 0.2490 0.2022 0.1995 0.1928 0.1886 0.1782 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.29804605 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404354.38715277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.19836767 PAW double counting = 61310.02604594 -59688.39251335 entropy T*S EENTRO = -0.01091495 eigenvalues EBANDS = -2534.28060204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.50399221 eV energy without entropy = -403.49307726 energy(sigma->0) = -403.50035390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17213 total energy-change (2. order) :-0.1468435E+00 (-0.2447242E-01) number of electron 674.0000008 magnetization 35.4357391 augmentation part 200.3000785 magnetization 24.7769774 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.388105 electrons x Angstroem Tr[quadrupol] -14392.879812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004407 eV added-field ion interaction 40.296326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10574E+01 rms(broyden)= 0.10574E+01 rms(prec ) = 0.10791E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9503 8.0536 4.9617 3.3973 2.0438 2.0438 1.8928 1.1955 1.1955 1.0286 1.0286 0.9832 0.9832 0.8303 0.8303 0.3972 0.0716 0.6676 0.6676 0.6226 0.6226 0.5958 0.5958 0.4462 0.4462 0.1138 0.1138 0.3645 0.3127 0.3127 0.3160 0.2979 0.2782 0.2782 0.2799 0.2545 0.2489 0.1782 0.1813 0.2023 0.1990 0.1886 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.94421147 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404353.93430428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44621365 PAW double counting = 61349.68513183 -59728.16410932 entropy T*S EENTRO = 0.00131782 eigenvalues EBANDS = -2536.67402813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.65083572 eV energy without entropy = -403.65215354 energy(sigma->0) = -403.65127499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.3544514E+00 (-0.3065253E-03) number of electron 674.0000008 magnetization 35.4062566 augmentation part 200.2983213 magnetization 24.7410255 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.388562 electrons x Angstroem Tr[quadrupol] -14392.871698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004417 eV added-field ion interaction 40.343769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10637E+01 rms(broyden)= 0.10637E+01 rms(prec ) = 0.10853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 7.7333 4.9788 3.4039 2.0382 2.0382 1.9022 1.1930 1.1930 0.4096 0.9804 0.9804 0.8296 0.8296 0.9984 0.9984 0.2160 0.6873 0.6873 0.6141 0.6141 0.5951 0.5951 0.4532 0.4532 0.1015 0.1206 0.1206 0.3650 0.3132 0.3132 0.3148 0.3015 0.2801 0.2801 0.2767 0.2545 0.2490 0.1782 0.1812 0.2022 0.1990 0.1886 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.99164440 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404353.79653499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.10811491 PAW double counting = 61350.61358105 -59729.08932490 entropy T*S EENTRO = 0.00144201 eigenvalues EBANDS = -2536.87894082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.00528711 eV energy without entropy = -404.00672912 energy(sigma->0) = -404.00576778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11197 total energy-change (2. order) :-0.3431286E-01 (-0.1013125E-03) number of electron 674.0000008 magnetization 32.0199120 augmentation part 200.2964128 magnetization 21.3550316 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.386635 electrons x Angstroem Tr[quadrupol] -14392.896686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004373 eV added-field ion interaction 40.143719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10618E+01 rms(broyden)= 0.10618E+01 rms(prec ) = 0.10830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9032 5.5399 5.2874 3.5949 2.0065 2.0065 1.9263 0.9496 1.1780 1.1780 0.4197 0.8228 0.8228 0.9761 0.9761 1.0191 1.0191 0.5152 0.5152 0.6723 0.6723 0.6147 0.6147 0.6218 0.6218 0.4995 0.1181 0.1181 0.3878 0.3572 0.3114 0.3114 0.3140 0.2868 0.2823 0.2823 0.2489 0.2552 0.2543 0.1781 0.1811 0.2021 0.1993 0.1927 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.79163822 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404354.47982005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.06031139 PAW double counting = 61350.85834783 -59729.33476624 entropy T*S EENTRO = 0.00125578 eigenvalues EBANDS = -2535.98129815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.03959996 eV energy without entropy = -404.04085575 energy(sigma->0) = -404.04001856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16927 total energy-change (2. order) :-0.6847105E+00 (-0.6500283E-02) number of electron 674.0000008 magnetization 22.2833819 augmentation part 200.3044457 magnetization 12.1103370 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.346400 electrons x Angstroem Tr[quadrupol] -14393.316745 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003510 eV added-field ion interaction 35.966195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88190E+00 rms(broyden)= 0.88188E+00 rms(prec ) = 0.90604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 5.4784 2.5258 2.7523 2.7523 1.8960 1.8960 2.0956 1.0150 1.0150 0.4929 1.0035 1.0035 0.7598 0.7598 0.5534 0.5534 0.6814 0.6814 0.5922 0.5922 0.5790 0.5790 0.1192 0.1192 0.3836 0.3836 0.3251 0.3251 0.3317 0.2897 0.2806 0.2578 0.2578 0.2512 0.2459 0.1992 0.1786 0.1808 0.1932 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.61497687 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404358.87668593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17411599 PAW double counting = 61326.58105930 -59704.99928225 entropy T*S EENTRO = -0.00864428 eigenvalues EBANDS = -2527.25458144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.72431050 eV energy without entropy = -404.71566621 energy(sigma->0) = -404.72142907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.1097006E+01 (-0.8517742E-01) number of electron 674.0000008 magnetization 17.9459959 augmentation part 200.0667545 magnetization 11.7513447 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.209774 electrons x Angstroem Tr[quadrupol] -14394.440341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001287 eV added-field ion interaction 21.154632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75098E+00 rms(broyden)= 0.74798E+00 rms(prec ) = 0.77652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8861 6.0359 3.2147 3.2147 2.5150 2.1667 1.7103 1.7103 1.0071 1.0071 0.5083 1.0173 1.0173 0.7650 0.7650 0.5643 0.5643 0.6821 0.6821 0.6394 0.6394 0.5525 0.5525 0.4477 0.1179 0.1179 0.3707 0.3405 0.3057 0.3057 0.1783 0.1809 0.1991 0.1888 0.1927 0.2849 0.2849 0.2424 0.2515 0.2645 0.2645 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.80563667 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404372.91203578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66048431 PAW double counting = 61237.74941428 -59616.14010253 entropy T*S EENTRO = -0.02807202 eigenvalues EBANDS = -2498.00137249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.82131631 eV energy without entropy = -405.79324428 energy(sigma->0) = -405.81195897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17680 total energy-change (2. order) : 0.4859503E-01 (-0.2741388E-01) number of electron 674.0000008 magnetization 11.3897241 augmentation part 200.0177738 magnetization 7.2662880 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.119906 electrons x Angstroem Tr[quadrupol] -14394.549304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction 6.725592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69856E+00 rms(broyden)= 0.69813E+00 rms(prec ) = 0.72968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 7.6234 3.4136 3.4136 2.6826 2.1855 1.5589 1.5589 1.0596 1.0596 0.4810 0.9770 0.9770 0.7690 0.7690 0.6446 0.6446 0.6758 0.6758 0.5929 0.5929 0.5307 0.5307 0.4026 0.4026 0.4200 0.1254 0.1254 0.3598 0.3187 0.3187 0.3222 0.2873 0.2630 0.2630 0.2532 0.2532 0.2481 0.1799 0.1799 0.1881 0.1951 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.37746404 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404378.44807014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77181460 PAW double counting = 61204.33129164 -59582.78259064 entropy T*S EENTRO = -0.02072087 eigenvalues EBANDS = -2478.04664115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.77272127 eV energy without entropy = -405.75200041 energy(sigma->0) = -405.76581432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17806 total energy-change (2. order) :-0.1741319E+00 (-0.2604800E-01) number of electron 674.0000008 magnetization 6.7555027 augmentation part 199.9647740 magnetization 4.8940510 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.036906 electrons x Angstroem Tr[quadrupol] -14395.504849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.299273 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63027E+00 rms(broyden)= 0.63014E+00 rms(prec ) = 0.65922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9558 9.4057 3.5079 3.5079 2.7535 2.2501 1.5344 1.5344 1.1340 1.1340 0.4780 0.9185 0.9185 0.7446 0.7446 0.7306 0.7306 0.6733 0.6733 0.4807 0.4807 0.5400 0.5400 0.5040 0.4253 0.4253 0.1226 0.1226 0.3612 0.3375 0.3149 0.3149 0.1787 0.1811 0.1884 0.1994 0.1936 0.2539 0.2539 0.2889 0.2619 0.2619 0.2482 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95152608 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404390.28482321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57404432 PAW double counting = 61166.98685667 -59545.40061458 entropy T*S EENTRO = 0.01203178 eigenvalues EBANDS = -2460.83060551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.94685322 eV energy without entropy = -405.95888500 energy(sigma->0) = -405.95086381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17415 total energy-change (2. order) :-0.6223879E-01 (-0.1181426E-01) number of electron 674.0000008 magnetization 6.6551935 augmentation part 199.9519446 magnetization 5.4241830 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.008576 electrons x Angstroem Tr[quadrupol] -14396.180350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.225144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53333E+00 rms(broyden)= 0.53327E+00 rms(prec ) = 0.55697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 10.1614 3.4596 3.4596 2.7656 2.2426 1.5300 1.5300 1.1414 1.1414 0.4786 0.9121 0.9121 0.7641 0.7641 0.7255 0.7255 0.6628 0.6628 0.5756 0.5756 0.5522 0.5522 0.4832 0.3057 0.3057 0.4300 0.1254 0.1463 0.3553 0.3090 0.3090 0.3306 0.1753 0.1753 0.1827 0.1906 0.1928 0.2040 0.3014 0.2928 0.2644 0.2644 0.2483 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.42714609 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404396.86794056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48208936 PAW double counting = 61144.69222228 -59523.10093744 entropy T*S EENTRO = 0.01732230 eigenvalues EBANDS = -2452.70372529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.00909201 eV energy without entropy = -406.02641432 energy(sigma->0) = -406.01486612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13999 total energy-change (2. order) : 0.6402680E-02 (-0.1010622E-02) number of electron 674.0000008 magnetization 8.3077930 augmentation part 199.9715582 magnetization 7.0987322 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.004747 electrons x Angstroem Tr[quadrupol] -14396.009607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.110455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53570E+00 rms(broyden)= 0.53570E+00 rms(prec ) = 0.56032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8075 4.1712 3.0809 3.0809 1.7881 1.9127 1.5330 1.5330 0.8337 0.9785 0.9785 0.9474 0.9474 0.6386 0.6386 0.7418 0.7418 0.6338 0.6338 0.4435 0.4435 0.5381 0.5381 0.3720 0.3720 0.3630 0.3630 0.1134 0.3094 0.2886 0.2701 0.2256 0.2256 0.1747 0.2059 0.1810 0.1869 0.1869 0.1924 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54183711 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404390.90003063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48762909 PAW double counting = 61140.05551941 -59518.52586592 entropy T*S EENTRO = 0.01748012 eigenvalues EBANDS = -2458.72398976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.00268933 eV energy without entropy = -406.02016946 energy(sigma->0) = -406.00851604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17491 total energy-change (2. order) : 0.2846380E+00 (-0.1289729E-01) number of electron 674.0000008 magnetization 3.5819124 augmentation part 200.0234704 magnetization 2.2550088 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.117970 electrons x Angstroem Tr[quadrupol] -14394.423738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction 2.393228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57585E+00 rms(broyden)= 0.57577E+00 rms(prec ) = 0.58934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 8.0248 2.5158 2.5158 1.7423 1.8881 1.5154 1.5154 0.8136 0.9875 0.9875 1.0055 1.0055 0.6462 0.6462 0.7551 0.7551 0.6144 0.6144 0.4570 0.4570 0.5612 0.5054 0.3827 0.3827 0.3943 0.3588 0.1134 0.3096 0.2978 0.2829 0.2704 0.1930 0.1930 0.2470 0.2470 0.2224 0.1809 0.1775 0.2030 0.1925 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.04511348 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404362.52623260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67417849 PAW double counting = 61134.58742154 -59513.30427596 entropy T*S EENTRO = 0.01815419 eigenvalues EBANDS = -2489.25714167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.71805130 eV energy without entropy = -405.73620549 energy(sigma->0) = -405.72410270 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17140 total energy-change (2. order) :-0.1120821E+01 (-0.6725865E-02) number of electron 674.0000008 magnetization 1.5336738 augmentation part 200.0711903 magnetization 0.7974357 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.149000 electrons x Angstroem Tr[quadrupol] -14394.383300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000650 eV added-field ion interaction 3.022715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47165E+00 rms(broyden)= 0.47158E+00 rms(prec ) = 0.47728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8694 8.8898 2.4722 2.4722 1.7499 1.8767 0.7911 1.3888 1.3888 1.0815 1.0815 0.9745 0.9745 0.6576 0.6576 0.6741 0.6741 0.7583 0.7583 0.4501 0.4501 0.5709 0.5441 0.4312 0.3843 0.3674 0.3674 0.1126 0.2293 0.2293 0.3210 0.3058 0.2838 0.2706 0.2510 0.2510 0.2335 0.1779 0.1812 0.1951 0.1951 0.1911 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.67435834 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404349.16173291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45255434 PAW double counting = 61101.64999394 -59480.43312744 entropy T*S EENTRO = 0.00589159 eigenvalues EBANDS = -2503.07154161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.83887251 eV energy without entropy = -406.84476410 energy(sigma->0) = -406.84083637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15748 total energy-change (2. order) :-0.3889302E+00 (-0.2221835E-02) number of electron 674.0000008 magnetization 0.7160907 augmentation part 200.1267005 magnetization 0.4713083 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.180668 electrons x Angstroem Tr[quadrupol] -14394.423568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000955 eV added-field ion interaction 8.516582 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44685E+00 rms(broyden)= 0.44673E+00 rms(prec ) = 0.45260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8854 9.7044 2.6788 2.6788 1.8609 1.8538 1.3858 1.3858 0.8075 1.0773 1.0773 0.9756 0.9756 0.6347 0.6347 0.6793 0.6793 0.7539 0.7539 0.4512 0.4512 0.5682 0.5682 0.2914 0.2914 0.4304 0.0852 0.3850 0.3611 0.3611 0.3187 0.3031 0.1626 0.2803 0.2664 0.2664 0.1780 0.1806 0.1960 0.1960 0.1910 0.1972 0.2488 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.16791947 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404337.05039027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01076902 PAW double counting = 61086.11963133 -59464.94374340 entropy T*S EENTRO = 0.00173439 eigenvalues EBANDS = -2520.57845453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.22780276 eV energy without entropy = -407.22953714 energy(sigma->0) = -407.22838088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13625 total energy-change (2. order) :-0.7122052E-01 (-0.8914315E-03) number of electron 674.0000008 magnetization 1.4119026 augmentation part 200.2375846 magnetization 1.6795173 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.194608 electrons x Angstroem Tr[quadrupol] -14394.539125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001108 eV added-field ion interaction 12.076884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48319E+00 rms(broyden)= 0.48256E+00 rms(prec ) = 0.50562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8920 10.8201 2.6947 2.6947 1.9591 1.3147 1.3147 1.3280 1.3280 1.0771 1.0771 0.9441 0.9441 0.6800 0.6800 0.6022 0.6022 0.7351 0.7351 0.0842 0.4379 0.4379 0.5852 0.5681 0.3287 0.3287 0.4250 0.3853 0.3553 0.3553 0.3301 0.1487 0.1487 0.3032 0.2759 0.2759 0.2809 0.2517 0.2493 0.2236 0.1779 0.1801 0.1968 0.1921 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.72806892 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404334.11398592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93657592 PAW double counting = 61080.05821532 -59458.89219331 entropy T*S EENTRO = -0.00266495 eigenvalues EBANDS = -2527.05777050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.29902327 eV energy without entropy = -407.29635833 energy(sigma->0) = -407.29813496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13427 total energy-change (2. order) :-0.8789249E-01 (-0.1457813E-02) number of electron 674.0000008 magnetization 2.7006911 augmentation part 200.1544398 magnetization 2.5483970 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.210863 electrons x Angstroem Tr[quadrupol] -14394.421316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001301 eV added-field ion interaction 14.343950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41959E+00 rms(broyden)= 0.41932E+00 rms(prec ) = 0.42790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 6.8425 3.0310 3.0310 2.2933 1.4568 1.4568 0.8509 0.8509 1.0048 0.8980 0.8980 0.8203 0.6663 0.6663 0.1550 0.6318 0.6318 0.5293 0.5293 0.5155 0.5155 0.2622 0.2622 0.4404 0.3813 0.3489 0.3025 0.3139 0.1881 0.1881 0.2855 0.2624 0.2472 0.2388 0.2163 0.1715 0.1981 0.1908 0.1758 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.99494193 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404330.24876889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.84140680 PAW double counting = 61085.94410606 -59464.79719535 entropy T*S EENTRO = 0.00061203 eigenvalues EBANDS = -2533.16674960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.38691577 eV energy without entropy = -407.38752780 energy(sigma->0) = -407.38711978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17642 total energy-change (2. order) :-0.1092851E+01 (-0.5317175E-01) number of electron 674.0000008 magnetization 1.3024648 augmentation part 200.1577435 magnetization 1.0222738 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.283661 electrons x Angstroem Tr[quadrupol] -14393.553817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002354 eV added-field ion interaction 20.142359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22532E+00 rms(broyden)= 0.22381E+00 rms(prec ) = 0.22925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8433 8.5254 2.9357 2.9357 1.6605 1.4535 1.4535 1.3140 0.8300 0.8300 0.9027 0.9027 0.8052 0.6770 0.6770 0.1531 0.5503 0.5503 0.5738 0.5738 0.6163 0.4539 0.4539 0.2679 0.2679 0.3647 0.3438 0.3438 0.3443 0.1546 0.1546 0.3012 0.2856 0.2380 0.2380 0.2505 0.2505 0.2024 0.1773 0.1915 0.1876 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.79229724 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404304.66526740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69096559 PAW double counting = 61125.72382309 -59504.58848117 entropy T*S EENTRO = -0.00164037 eigenvalues EBANDS = -2564.47619452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.47976630 eV energy without entropy = -408.47812593 energy(sigma->0) = -408.47921951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15907 total energy-change (2. order) :-0.3124062E+00 (-0.3115002E-02) number of electron 674.0000008 magnetization 1.7554303 augmentation part 200.1659331 magnetization 1.7553465 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.272520 electrons x Angstroem Tr[quadrupol] -14393.566557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002173 eV added-field ion interaction 19.351233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17007E+00 rms(broyden)= 0.16999E+00 rms(prec ) = 0.17555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 9.4994 2.9099 2.9099 1.3934 1.3934 1.4732 1.4732 0.8670 0.8670 0.9559 0.9559 0.7372 0.7372 0.8365 0.1543 0.6014 0.6014 0.4984 0.4984 0.5745 0.5745 0.2478 0.2478 0.4962 0.4319 0.4319 0.1427 0.1427 0.3682 0.3447 0.3300 0.2935 0.2935 0.2887 0.2545 0.2472 0.2245 0.2021 0.1770 0.1812 0.1918 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.00135272 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404300.50166323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39300238 PAW double counting = 61115.49447716 -59494.37448502 entropy T*S EENTRO = -0.00148160 eigenvalues EBANDS = -2567.84810617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.79217251 eV energy without entropy = -408.79069092 energy(sigma->0) = -408.79167865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15404 total energy-change (2. order) :-0.1039377E+00 (-0.2522428E-02) number of electron 674.0000008 magnetization 2.1915320 augmentation part 200.1500238 magnetization 2.0280429 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.263315 electrons x Angstroem Tr[quadrupol] -14393.522077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002028 eV added-field ion interaction 18.697590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14301E+00 rms(broyden)= 0.14288E+00 rms(prec ) = 0.14913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8865 10.1318 2.9693 2.9693 1.6508 1.6508 1.3675 1.3675 0.9105 0.9105 0.9999 0.8361 0.8361 0.7908 0.7908 0.1613 0.6354 0.6354 0.7361 0.6921 0.5215 0.5215 0.4776 0.4776 0.2284 0.2284 0.3962 0.3962 0.1723 0.1723 0.3553 0.3302 0.1766 0.1821 0.1885 0.1916 0.2023 0.2169 0.2973 0.2973 0.2459 0.2584 0.2521 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.34785444 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404299.31200419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29096051 PAW double counting = 61124.10862217 -59502.99803765 entropy T*S EENTRO = -0.00127904 eigenvalues EBANDS = -2568.37695774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89611026 eV energy without entropy = -408.89483122 energy(sigma->0) = -408.89568391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16309 total energy-change (2. order) :-0.1766880E+00 (-0.3837187E-02) number of electron 674.0000008 magnetization 1.8737339 augmentation part 200.1497525 magnetization 1.5432523 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.261790 electrons x Angstroem Tr[quadrupol] -14393.174837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002005 eV added-field ion interaction 18.589345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14550E+00 rms(broyden)= 0.14536E+00 rms(prec ) = 0.15280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 10.1884 2.9468 2.9468 1.6582 1.6582 1.3972 1.3972 0.8885 0.8885 1.0983 0.9098 0.9098 0.1612 0.7686 0.7686 0.7889 0.6403 0.6403 0.5359 0.5359 0.6450 0.4843 0.4843 0.2585 0.2585 0.4177 0.1737 0.1737 0.3677 0.3319 0.3319 0.3288 0.3288 0.2881 0.2738 0.2634 0.2490 0.2490 0.2189 0.1761 0.1841 0.1841 0.1954 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.23963259 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404290.66088194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09356699 PAW double counting = 61130.02056968 -59508.92753622 entropy T*S EENTRO = -0.00035534 eigenvalues EBANDS = -2576.88252525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.07279825 eV energy without entropy = -409.07244291 energy(sigma->0) = -409.07267980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14531 total energy-change (2. order) :-0.1284399E+00 (-0.1220673E-02) number of electron 674.0000008 magnetization 2.3840674 augmentation part 200.1589431 magnetization 2.0803932 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.277277 electrons x Angstroem Tr[quadrupol] -14392.953693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002249 eV added-field ion interaction 19.689048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13920E+00 rms(broyden)= 0.13907E+00 rms(prec ) = 0.14589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8351 7.8972 2.3218 2.3218 1.6034 1.6034 1.5272 1.0221 1.0221 1.0912 1.0912 0.8909 0.8909 0.6935 0.6935 0.6501 0.6501 0.1001 0.3750 0.3750 0.5691 0.5691 0.5477 0.3847 0.3847 0.1577 0.1577 0.3629 0.3335 0.3335 0.3428 0.3093 0.3093 0.1762 0.1924 0.1818 0.2873 0.2371 0.2532 0.2466 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.33909090 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404283.58064741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93388732 PAW double counting = 61125.29935518 -59504.16187472 entropy T*S EENTRO = -0.00047809 eigenvalues EBANDS = -2585.07530254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.20123813 eV energy without entropy = -409.20076003 energy(sigma->0) = -409.20107876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14883 total energy-change (2. order) :-0.2016409E-01 (-0.2101368E-02) number of electron 674.0000008 magnetization 1.8432234 augmentation part 200.1782665 magnetization 1.3635466 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.293276 electrons x Angstroem Tr[quadrupol] -14392.700160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002516 eV added-field ion interaction 20.825109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16756E+00 rms(broyden)= 0.16719E+00 rms(prec ) = 0.17696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8286 7.8830 2.2801 2.2801 1.6805 1.6805 1.5576 1.0346 1.0346 1.1091 1.1091 0.7150 0.7150 0.8929 0.8929 0.6671 0.6671 0.3889 0.3889 0.0931 0.5999 0.5999 0.5436 0.3847 0.3847 0.3421 0.3421 0.3623 0.3623 0.1250 0.3032 0.3032 0.1742 0.1742 0.1811 0.1923 0.2836 0.2722 0.2388 0.2388 0.2495 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.47488559 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404276.88665344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88634265 PAW double counting = 61125.67466980 -59504.49410177 entropy T*S EENTRO = 0.00194532 eigenvalues EBANDS = -2592.92322160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22140221 eV energy without entropy = -409.22334753 energy(sigma->0) = -409.22205065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12721 total energy-change (2. order) :-0.3627570E-01 (-0.4327598E-03) number of electron 674.0000008 magnetization 1.9435173 augmentation part 200.1847864 magnetization 1.5696838 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.296912 electrons x Angstroem Tr[quadrupol] -14392.642251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002579 eV added-field ion interaction 21.083259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16462E+00 rms(broyden)= 0.16458E+00 rms(prec ) = 0.17466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8292 7.8689 2.3857 2.3857 1.6815 1.6815 1.5075 1.0460 1.0460 1.1542 1.1542 0.7653 0.7653 0.9025 0.9025 0.6985 0.6985 0.0902 0.4133 0.4133 0.6022 0.6022 0.5000 0.3689 0.3689 0.4578 0.3661 0.3661 0.3623 0.1599 0.1599 0.1762 0.1818 0.1927 0.2051 0.2987 0.2987 0.2916 0.2916 0.2755 0.2448 0.2448 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.73297271 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404274.04946824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83703165 PAW double counting = 61118.35991683 -59497.15409038 entropy T*S EENTRO = 0.00124251 eigenvalues EBANDS = -2596.03001423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.25767791 eV energy without entropy = -409.25892042 energy(sigma->0) = -409.25809208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12800 total energy-change (2. order) :-0.2955083E-01 (-0.4346303E-03) number of electron 674.0000008 magnetization 2.7800057 augmentation part 200.1853607 magnetization 2.3635414 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.296788 electrons x Angstroem Tr[quadrupol] -14392.446742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002577 eV added-field ion interaction 21.074486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16484E+00 rms(broyden)= 0.16482E+00 rms(prec ) = 0.17521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 7.8945 2.4546 2.4546 1.6637 1.6637 1.0905 1.0905 1.4613 1.3363 1.3363 0.9294 0.9294 0.9040 0.9040 0.6677 0.6677 0.0932 0.3642 0.3642 0.6376 0.6376 0.4213 0.4213 0.5196 0.5196 0.4309 0.3753 0.3753 0.1679 0.1679 0.1924 0.1739 0.1766 0.1817 0.3213 0.3213 0.2930 0.2930 0.2891 0.2407 0.2407 0.2486 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.72420152 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404269.93298198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79644668 PAW double counting = 61115.20732581 -59493.98907448 entropy T*S EENTRO = 0.00160621 eigenvalues EBANDS = -2600.13948374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.28722874 eV energy without entropy = -409.28883495 energy(sigma->0) = -409.28776414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15368 total energy-change (2. order) :-0.2126459E+00 (-0.2318269E-02) number of electron 674.0000008 magnetization 2.7434522 augmentation part 200.2555437 magnetization 1.9508771 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.323494 electrons x Angstroem Tr[quadrupol] -14391.750465 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003062 eV added-field ion interaction 22.970862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25988E+00 rms(broyden)= 0.25901E+00 rms(prec ) = 0.28405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8301 7.7301 2.3486 2.3486 1.8567 1.6723 1.6723 1.3404 1.3404 1.0808 1.0808 0.9326 0.9326 0.9008 0.9008 0.6077 0.6077 0.6794 0.6794 0.0901 0.4119 0.4119 0.5646 0.5355 0.4351 0.4351 0.4209 0.3726 0.3553 0.1776 0.1776 0.3165 0.3165 0.1738 0.1738 0.1784 0.1784 0.1975 0.3092 0.2894 0.2894 0.2437 0.2437 0.2469 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.62009256 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404253.71247147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57353252 PAW double counting = 61113.52392988 -59492.31645258 entropy T*S EENTRO = -0.00006094 eigenvalues EBANDS = -2618.23317584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.49987464 eV energy without entropy = -409.49981370 energy(sigma->0) = -409.49985432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13932 total energy-change (2. order) :-0.4392771E-01 (-0.1305436E-02) number of electron 674.0000008 magnetization 2.1682181 augmentation part 200.3434796 magnetization 1.1279905 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.337755 electrons x Angstroem Tr[quadrupol] -14391.438792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003337 eV added-field ion interaction 23.983485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38454E+00 rms(broyden)= 0.38372E+00 rms(prec ) = 0.42475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7308 3.5337 2.4495 2.4495 1.9153 1.9153 0.9140 0.9140 1.2292 1.2292 0.6961 0.6961 0.8941 0.8941 0.8637 0.1368 0.5965 0.5965 0.6251 0.5782 0.5782 0.0346 0.4215 0.4215 0.5151 0.2135 0.2135 0.3728 0.3728 0.3604 0.1648 0.1780 0.1815 0.1932 0.2976 0.2976 0.2798 0.2692 0.2402 0.2440 0.2552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.63243984 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404245.14037900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52004069 PAW double counting = 61110.86720429 -59489.64855070 entropy T*S EENTRO = 0.00082370 eigenvalues EBANDS = -2627.82011241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54380234 eV energy without entropy = -409.54462604 energy(sigma->0) = -409.54407691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12227 total energy-change (2. order) : 0.1389437E+00 (-0.5190599E-03) number of electron 674.0000008 magnetization 2.4145947 augmentation part 200.2983182 magnetization 1.6474971 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.322702 electrons x Angstroem Tr[quadrupol] -14391.631941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003047 eV added-field ion interaction 22.914612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30554E+00 rms(broyden)= 0.30548E+00 rms(prec ) = 0.33798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 3.6249 2.5406 2.5406 1.8886 1.8886 1.0061 1.0061 1.2549 1.2549 0.5829 0.5829 0.8806 0.8806 0.8633 0.1426 0.5942 0.5942 0.6327 0.5716 0.5716 0.0167 0.4494 0.4494 0.5148 0.2477 0.2477 0.3456 0.3366 0.3366 0.1691 0.1747 0.1805 0.1931 0.2949 0.2949 0.2759 0.2759 0.2441 0.2441 0.2559 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.56385834 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404248.99944030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63207144 PAW double counting = 61107.31432347 -59486.11112813 entropy T*S EENTRO = -0.00107413 eigenvalues EBANDS = -2622.84820054 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.40485861 eV energy without entropy = -409.40378449 energy(sigma->0) = -409.40450057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11948 total energy-change (2. order) :-0.9567326E-01 (-0.2838385E-03) number of electron 674.0000008 magnetization 3.3294070 augmentation part 200.3163421 magnetization 2.4435617 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.329228 electrons x Angstroem Tr[quadrupol] -14391.409039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003171 eV added-field ion interaction 23.377972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33166E+00 rms(broyden)= 0.33165E+00 rms(prec ) = 0.36774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7352 3.6554 3.6554 2.1649 1.6832 1.6832 1.0627 1.0627 1.2892 1.2892 0.2498 0.9273 0.9273 0.8670 0.3926 0.3926 0.5899 0.5899 0.5858 0.5858 0.6000 0.6000 0.6033 0.0371 0.5107 0.4199 0.4199 0.3438 0.3438 0.3399 0.2957 0.2957 0.1683 0.1785 0.1785 0.1969 0.2056 0.2056 0.2839 0.2639 0.2523 0.2406 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.02709364 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404244.04445591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54381810 PAW double counting = 61105.96840325 -59484.76998756 entropy T*S EENTRO = -0.00037614 eigenvalues EBANDS = -2628.26975850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50053188 eV energy without entropy = -409.50015574 energy(sigma->0) = -409.50040650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14493 total energy-change (2. order) :-0.5840704E-01 (-0.1098328E-02) number of electron 674.0000008 magnetization 3.3864177 augmentation part 200.3198221 magnetization 2.2379066 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.340174 electrons x Angstroem Tr[quadrupol] -14391.080762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003385 eV added-field ion interaction 24.155271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35728E+00 rms(broyden)= 0.35726E+00 rms(prec ) = 0.39579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7550 3.9242 3.9242 1.5833 1.5833 1.6489 1.6489 1.0257 1.0257 1.2789 1.2789 0.6467 0.6467 0.8393 0.8393 0.2067 0.8357 0.8357 0.6277 0.6277 0.6043 0.6043 0.0128 0.5501 0.5501 0.4156 0.4156 0.3608 0.3468 0.3468 0.1689 0.1698 0.1799 0.2138 0.2138 0.1962 0.2097 0.2907 0.2907 0.2849 0.2704 0.2473 0.2473 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.80417773 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404238.69048024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51442712 PAW double counting = 61108.00773882 -59486.82531112 entropy T*S EENTRO = 0.00140474 eigenvalues EBANDS = -2634.41562721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.55893892 eV energy without entropy = -409.56034366 energy(sigma->0) = -409.55940716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13566 total energy-change (2. order) :-0.6365921E-01 (-0.5860986E-03) number of electron 674.0000008 magnetization 2.6074202 augmentation part 200.3335518 magnetization 1.3864378 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.350024 electrons x Angstroem Tr[quadrupol] -14390.791546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003584 eV added-field ion interaction 24.854720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39124E+00 rms(broyden)= 0.39122E+00 rms(prec ) = 0.43388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7698 3.9200 3.9200 2.0276 2.0276 1.6014 1.6014 1.0490 1.0490 1.3102 1.3102 0.6406 0.6406 0.8910 0.8910 0.2070 0.8084 0.8084 0.6320 0.6320 0.6889 0.6045 0.6045 0.0155 0.5364 0.4042 0.4042 0.3875 0.3875 0.3479 0.3340 0.1683 0.1717 0.1799 0.2862 0.2862 0.1981 0.2033 0.2088 0.2380 0.2380 0.2677 0.2490 0.2490 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.50342804 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404231.86460268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46745574 PAW double counting = 61102.30252704 -59481.11775929 entropy T*S EENTRO = 0.00213640 eigenvalues EBANDS = -2641.96051462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62259812 eV energy without entropy = -409.62473452 energy(sigma->0) = -409.62331026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12355 total energy-change (2. order) :-0.5664763E-01 (-0.3586469E-03) number of electron 674.0000008 magnetization 1.9406823 augmentation part 200.3432706 magnetization 0.8874994 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.356898 electrons x Angstroem Tr[quadrupol] -14390.616926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003726 eV added-field ion interaction 24.277933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40724E+00 rms(broyden)= 0.40724E+00 rms(prec ) = 0.45234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7595 5.3102 3.0309 1.7179 1.5249 1.5249 1.1302 1.1302 1.4014 0.8165 0.8165 0.8400 0.8400 0.8614 0.8614 0.1770 0.5175 0.5175 0.6605 0.6605 0.6320 0.0256 0.5302 0.3940 0.3940 0.3971 0.2812 0.2812 0.3328 0.3226 0.3091 0.2758 0.1706 0.1751 0.1789 0.2229 0.2229 0.1968 0.2075 0.2481 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.92649904 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404227.81725292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41358360 PAW double counting = 61094.59924216 -59473.40196654 entropy T*S EENTRO = 0.00114231 eigenvalues EBANDS = -2645.44522464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67924575 eV energy without entropy = -409.68038806 energy(sigma->0) = -409.67962652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12397 total energy-change (2. order) :-0.1332060E-01 (-0.3720830E-03) number of electron 674.0000008 magnetization 2.2005849 augmentation part 200.3623014 magnetization 1.2932098 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.359045 electrons x Angstroem Tr[quadrupol] -14390.611048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003771 eV added-field ion interaction 23.352725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42735E+00 rms(broyden)= 0.42735E+00 rms(prec ) = 0.47496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7639 5.9696 3.0782 1.6034 1.6034 1.6075 1.1165 1.1165 1.3542 0.7962 0.7962 0.8522 0.8522 0.9013 0.9013 0.1958 0.4548 0.4548 0.6666 0.6666 0.6215 0.0410 0.5260 0.4015 0.4015 0.3961 0.2617 0.2617 0.3411 0.3335 0.2025 0.2025 0.1728 0.1728 0.1798 0.1983 0.2997 0.2997 0.2761 0.2489 0.2489 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.00124650 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404227.14591997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40986699 PAW double counting = 61094.03615739 -59472.84491006 entropy T*S EENTRO = 0.00048917 eigenvalues EBANDS = -2645.19422762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69256635 eV energy without entropy = -409.69305553 energy(sigma->0) = -409.69272941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12673 total energy-change (2. order) :-0.5872364E-01 (-0.3864756E-03) number of electron 674.0000008 magnetization 1.9681114 augmentation part 200.3807231 magnetization 0.9484894 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.372378 electrons x Angstroem Tr[quadrupol] -14390.242249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004057 eV added-field ion interaction 24.219921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46539E+00 rms(broyden)= 0.46538E+00 rms(prec ) = 0.51542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7548 5.7383 3.1276 1.5463 1.5463 1.5376 1.0053 1.0053 1.2379 0.4663 0.4663 1.0823 1.0823 0.9489 0.9489 0.8294 0.8294 0.6674 0.6674 0.0563 0.0090 0.5953 0.5293 0.5293 0.4703 0.4703 0.4066 0.2893 0.2893 0.3448 0.1882 0.1882 0.1698 0.1751 0.1823 0.1962 0.2443 0.2443 0.3008 0.3008 0.2815 0.2481 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.86815653 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404219.06514273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38398592 PAW double counting = 61093.46053716 -59472.28631755 entropy T*S EENTRO = 0.00085397 eigenvalues EBANDS = -2654.15809454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75128999 eV energy without entropy = -409.75214397 energy(sigma->0) = -409.75157465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10619 total energy-change (2. order) :-0.1532408E-01 (-0.5960168E-04) number of electron 674.0000008 magnetization 1.9637322 augmentation part 200.3867559 magnetization 0.9961459 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.376970 electrons x Angstroem Tr[quadrupol] -14390.186254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004157 eV added-field ion interaction 24.518606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47816E+00 rms(broyden)= 0.47816E+00 rms(prec ) = 0.52939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7791 6.3497 3.2274 1.6183 1.6183 1.6012 1.6012 0.5738 0.5738 0.9372 0.9372 1.1466 1.1466 0.9721 0.9721 0.7901 0.7901 0.6341 0.6341 0.0833 0.5931 0.5083 0.5083 0.5369 0.5369 0.0487 0.3901 0.3642 0.2854 0.2854 0.2183 0.2183 0.1693 0.1841 0.1841 0.1754 0.1824 0.2133 0.3149 0.2949 0.2949 0.2767 0.2506 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.16674093 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404217.25093033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37758388 PAW double counting = 61092.55849312 -59471.39067953 entropy T*S EENTRO = 0.00055014 eigenvalues EBANDS = -2656.27310354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76661408 eV energy without entropy = -409.76716422 energy(sigma->0) = -409.76679746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9573 total energy-change (2. order) : 0.2618004E-02 (-0.1210338E-04) number of electron 674.0000008 magnetization 1.9159326 augmentation part 200.3880070 magnetization 0.9469460 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.378137 electrons x Angstroem Tr[quadrupol] -14390.164367 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004183 eV added-field ion interaction 24.594515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48132E+00 rms(broyden)= 0.48132E+00 rms(prec ) = 0.53263E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8065 6.5603 3.2365 1.8644 1.6899 1.6899 1.6163 1.6163 0.9146 0.9146 1.1337 1.1337 1.0409 1.0409 0.3101 0.7794 0.7794 0.6753 0.6753 0.0443 0.6338 0.5049 0.5049 0.5533 0.5533 0.3731 0.3731 0.2789 0.2789 0.1280 0.3616 0.3437 0.1591 0.2257 0.2257 0.1710 0.1888 0.1888 0.1868 0.1905 0.2976 0.2811 0.2713 0.2462 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.24262467 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404216.79259199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38363019 PAW double counting = 61092.52776548 -59471.36041392 entropy T*S EENTRO = 0.00052523 eigenvalues EBANDS = -2656.81026699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76399607 eV energy without entropy = -409.76452130 energy(sigma->0) = -409.76417115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9324 total energy-change (2. order) :-0.6208134E-02 (-0.1125590E-04) number of electron 674.0000008 magnetization 1.1321706 augmentation part 200.3900947 magnetization 0.1714001 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.380008 electrons x Angstroem Tr[quadrupol] -14390.124892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004225 eV added-field ion interaction 24.716177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48675E+00 rms(broyden)= 0.48675E+00 rms(prec ) = 0.53818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7178 3.9130 2.5717 1.1296 1.1296 1.6385 1.3293 1.3293 1.1726 1.1726 1.0647 1.0647 0.8536 0.8536 0.6841 0.6841 0.1366 0.7218 0.6234 0.6234 0.5553 0.4600 0.4600 0.0720 0.4161 0.4161 0.3204 0.3204 0.3176 0.1622 0.1675 0.1717 0.1911 0.2289 0.2289 0.2962 0.2128 0.2811 0.2269 0.2550 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.36424479 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404215.84098329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38214447 PAW double counting = 61091.96349198 -59470.79684782 entropy T*S EENTRO = 0.00044070 eigenvalues EBANDS = -2657.88742629 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77020421 eV energy without entropy = -409.77064491 energy(sigma->0) = -409.77035111 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17722 total energy-change (2. order) : 0.2505526E+00 (-0.2959470E-02) number of electron 674.0000008 magnetization 1.2246558 augmentation part 200.3383648 magnetization 0.6029488 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.340681 electrons x Angstroem Tr[quadrupol] -14391.155142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003396 eV added-field ion interaction 22.158345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37451E+00 rms(broyden)= 0.37438E+00 rms(prec ) = 0.41764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 3.9026 2.6167 1.3989 1.3989 1.6422 1.3072 1.3072 1.1808 1.1808 1.0030 1.0030 0.2230 0.8426 0.8426 0.6724 0.6724 0.7208 0.6245 0.6245 0.5626 0.4726 0.4726 0.0627 0.4246 0.4246 0.2223 0.2223 0.1617 0.1675 0.1699 0.1871 0.1977 0.2094 0.2746 0.2746 0.2995 0.2995 0.2923 0.2552 0.2552 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.80724183 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404238.33923864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55518315 PAW double counting = 61096.95596321 -59475.74754061 entropy T*S EENTRO = -0.00108521 eigenvalues EBANDS = -2632.79490659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51965162 eV energy without entropy = -409.51856641 energy(sigma->0) = -409.51928988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15651 total energy-change (2. order) :-0.8211609E-01 (-0.4303084E-03) number of electron 674.0000008 magnetization 1.5692642 augmentation part 200.3691012 magnetization 0.8282280 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.342296 electrons x Angstroem Tr[quadrupol] -14390.909193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003428 eV added-field ion interaction 22.263355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42414E+00 rms(broyden)= 0.42410E+00 rms(prec ) = 0.47090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7182 3.8541 2.8627 1.4194 1.4194 1.6528 1.3767 1.3767 1.1252 1.1252 0.9196 0.9196 0.8397 0.8397 0.2601 0.8273 0.8273 0.7110 0.6342 0.6342 0.5518 0.5107 0.5107 0.4499 0.0937 0.2237 0.2237 0.3545 0.3545 0.3076 0.3076 0.2906 0.2906 0.1749 0.1749 0.1642 0.1689 0.1869 0.2038 0.2391 0.2391 0.2574 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.91222003 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404232.74558729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50278126 PAW double counting = 61098.13799767 -59476.91829097 entropy T*S EENTRO = 0.00014373 eigenvalues EBANDS = -2638.53576338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60176770 eV energy without entropy = -409.60191144 energy(sigma->0) = -409.60181562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16592 total energy-change (2. order) :-0.2528393E-01 (-0.1464356E-02) number of electron 674.0000008 magnetization 1.9385043 augmentation part 200.3871889 magnetization 1.0664625 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.332500 electrons x Angstroem Tr[quadrupol] -14390.824735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003234 eV added-field ion interaction 20.634154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43173E+00 rms(broyden)= 0.43168E+00 rms(prec ) = 0.48213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7406 3.7526 2.9718 1.7216 1.7216 1.6835 1.6835 1.2922 1.2922 1.3846 0.8141 0.8141 0.8956 0.8956 0.1970 0.7827 0.7827 0.7114 0.5901 0.5901 0.5047 0.5047 0.0336 0.5643 0.5252 0.4996 0.4458 0.2981 0.2981 0.1586 0.1683 0.1732 0.1816 0.1816 0.1913 0.3152 0.3152 0.2199 0.3013 0.3013 0.3022 0.2768 0.2511 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.28321172 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404231.81659918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47783186 PAW double counting = 61100.76197053 -59479.52546189 entropy T*S EENTRO = 0.00028253 eigenvalues EBANDS = -2637.85301844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62705163 eV energy without entropy = -409.62733416 energy(sigma->0) = -409.62714581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15746 total energy-change (2. order) : 0.1664199E-01 (-0.8360995E-03) number of electron 674.0000008 magnetization 1.9720099 augmentation part 200.3939199 magnetization 0.9976785 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.324890 electrons x Angstroem Tr[quadrupol] -14390.853334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003088 eV added-field ion interaction 20.161871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43395E+00 rms(broyden)= 0.43393E+00 rms(prec ) = 0.48566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 3.7899 2.5807 1.8402 1.8402 1.9363 1.6710 1.3315 1.3315 1.3427 0.8248 0.8248 0.9381 0.9381 0.1511 0.7893 0.7893 0.5252 0.5252 0.7129 0.5986 0.5986 0.5898 0.0271 0.5156 0.5156 0.4429 0.3013 0.3013 0.3251 0.3251 0.1583 0.1703 0.1703 0.1773 0.1898 0.1929 0.2188 0.2995 0.2995 0.3010 0.2764 0.2764 0.2511 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.81107560 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404233.05512547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49078797 PAW double counting = 61103.65987210 -59482.41710739 entropy T*S EENTRO = 0.00011729 eigenvalues EBANDS = -2636.14476097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61040964 eV energy without entropy = -409.61052693 energy(sigma->0) = -409.61044874 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10818 total energy-change (2. order) : 0.1069803E-01 (-0.3657047E-04) number of electron 674.0000008 magnetization 1.8848432 augmentation part 200.3952851 magnetization 0.9017922 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.323820 electrons x Angstroem Tr[quadrupol] -14390.869437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003068 eV added-field ion interaction 20.095520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43557E+00 rms(broyden)= 0.43556E+00 rms(prec ) = 0.48754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7368 3.5230 2.7612 1.7868 1.7868 1.6991 1.3965 1.3965 1.3694 1.3694 0.8726 0.8726 0.3142 0.3142 0.6420 0.6420 0.6735 0.6735 0.6897 0.6897 0.0170 0.5520 0.4917 0.4917 0.4420 0.3617 0.3617 0.1252 0.1721 0.1721 0.1714 0.1751 0.1937 0.3325 0.3325 0.3140 0.2988 0.2400 0.2400 0.2631 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.74474502 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404233.50914849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50051991 PAW double counting = 61103.66458404 -59482.42174896 entropy T*S EENTRO = 0.00009663 eigenvalues EBANDS = -2635.62349100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.59971161 eV energy without entropy = -409.59980824 energy(sigma->0) = -409.59974382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10720 total energy-change (2. order) : 0.2469421E-01 (-0.2179050E-04) number of electron 674.0000008 magnetization 1.8852786 augmentation part 200.3907027 magnetization 0.9316319 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.321924 electrons x Angstroem Tr[quadrupol] -14390.932353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003032 eV added-field ion interaction 19.977833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43104E+00 rms(broyden)= 0.43104E+00 rms(prec ) = 0.48220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7266 3.5199 2.8291 1.7940 1.7940 1.6916 1.3800 1.3800 1.3688 1.3688 0.8558 0.8558 0.6524 0.6524 0.6713 0.6713 0.6912 0.6912 0.3050 0.3050 0.0154 0.5483 0.4993 0.4993 0.4320 0.3476 0.3476 0.3631 0.3631 0.1252 0.3225 0.1738 0.1738 0.1716 0.1716 0.1964 0.2347 0.2347 0.2966 0.2795 0.2527 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.62709354 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404235.04006395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51865238 PAW double counting = 61102.22231044 -59480.97264847 entropy T*S EENTRO = 0.00013262 eigenvalues EBANDS = -2633.97522521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57501740 eV energy without entropy = -409.57515002 energy(sigma->0) = -409.57506161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6343 total energy-change (2. order) :-0.4037983E-03 (-0.1084795E-05) number of electron 674.0000008 magnetization 1.9180892 augmentation part 200.3905763 magnetization 0.9644069 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.322013 electrons x Angstroem Tr[quadrupol] -14390.932459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003034 eV added-field ion interaction 19.983351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43086E+00 rms(broyden)= 0.43086E+00 rms(prec ) = 0.48198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 3.6196 2.7974 1.7688 1.7688 1.7195 1.3821 1.3821 1.3395 1.3395 0.8113 0.8113 0.6617 0.6617 0.2975 0.2975 0.6681 0.6681 0.6880 0.6880 0.0151 0.5526 0.5526 0.3769 0.3769 0.4672 0.4132 0.4132 0.3682 0.1291 0.3220 0.1673 0.1673 0.1751 0.1751 0.1891 0.2981 0.2787 0.2638 0.2410 0.2410 0.2345 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.63260983 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404235.05445564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51825709 PAW double counting = 61102.20899026 -59480.95974648 entropy T*S EENTRO = 0.00013823 eigenvalues EBANDS = -2633.96594573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57542120 eV energy without entropy = -409.57555942 energy(sigma->0) = -409.57546727 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11100 total energy-change (2. order) :-0.7708973E-03 (-0.4316576E-04) number of electron 674.0000008 magnetization 1.9989560 augmentation part 200.3897346 magnetization 1.0375486 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.324477 electrons x Angstroem Tr[quadrupol] -14390.898280 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003080 eV added-field ion interaction 20.136288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42904E+00 rms(broyden)= 0.42904E+00 rms(prec ) = 0.47954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7210 3.5012 2.8731 1.9837 1.9837 1.7213 1.4000 1.4000 1.3245 1.3245 0.8189 0.8189 0.6094 0.6094 0.2898 0.2898 0.5869 0.5869 0.6644 0.6644 0.6590 0.6590 0.0150 0.5997 0.5024 0.4987 0.4041 0.4041 0.4298 0.1135 0.1689 0.1689 0.1735 0.1735 0.1929 0.1929 0.3165 0.2894 0.2894 0.2960 0.2340 0.2532 0.2532 0.2623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.78550016 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404234.43163782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51573429 PAW double counting = 61101.83068412 -59480.58887656 entropy T*S EENTRO = 0.00023516 eigenvalues EBANDS = -2634.73256267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.57619209 eV energy without entropy = -409.57642725 energy(sigma->0) = -409.57627048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13123 total energy-change (2. order) :-0.3726996E-01 (-0.8215211E-04) number of electron 674.0000008 magnetization 1.9809668 augmentation part 200.3937203 magnetization 0.9896620 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.331341 electrons x Angstroem Tr[quadrupol] -14390.765458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003212 eV added-field ion interaction 20.562258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42933E+00 rms(broyden)= 0.42933E+00 rms(prec ) = 0.48008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7475 2.5234 2.5234 2.9428 2.9428 1.8766 1.5879 1.3289 1.3289 1.3530 0.9873 0.9873 0.7738 0.7738 0.3168 0.3168 0.6267 0.6267 0.6834 0.6834 0.6465 0.6465 0.0155 0.5768 0.4346 0.4346 0.4353 0.4353 0.1183 0.3185 0.3185 0.3522 0.1774 0.1774 0.1727 0.1727 0.1719 0.1918 0.3086 0.3086 0.2918 0.2301 0.2622 0.2545 0.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.21133879 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404231.13532991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47481019 PAW double counting = 61101.30249252 -59480.07402051 entropy T*S EENTRO = 0.00039940 eigenvalues EBANDS = -2638.43788378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61346206 eV energy without entropy = -409.61386146 energy(sigma->0) = -409.61359519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13893 total energy-change (2. order) :-0.3028477E-01 (-0.1692901E-03) number of electron 674.0000008 magnetization 2.2021750 augmentation part 200.3926678 magnetization 1.2126082 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.338238 electrons x Angstroem Tr[quadrupol] -14390.662683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003347 eV added-field ion interaction 20.990223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42711E+00 rms(broyden)= 0.42711E+00 rms(prec ) = 0.47726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7265 2.8947 2.7603 1.4948 1.4948 1.9965 1.5765 1.4265 1.4265 1.3592 1.0931 1.0931 0.8509 0.6967 0.6967 0.7133 0.6538 0.6538 0.5466 0.5466 0.0621 0.2875 0.2875 0.0960 0.3732 0.3732 0.3571 0.3571 0.1587 0.1587 0.1687 0.1687 0.1765 0.1975 0.2258 0.2911 0.2516 0.2842 0.2809 0.2649 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.63916870 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404228.55290375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43931400 PAW double counting = 61100.19452692 -59478.97788578 entropy T*S EENTRO = 0.00062011 eigenvalues EBANDS = -2641.43131827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.64374682 eV energy without entropy = -409.64436694 energy(sigma->0) = -409.64395353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16833 total energy-change (2. order) :-0.1735411E-01 (-0.7949060E-03) number of electron 674.0000008 magnetization 2.1939772 augmentation part 200.3849546 magnetization 1.1819622 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.347054 electrons x Angstroem Tr[quadrupol] -14390.560079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003524 eV added-field ion interaction 21.537355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39966E+00 rms(broyden)= 0.39962E+00 rms(prec ) = 0.44650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7258 2.9866 2.3881 2.3881 1.4631 1.4631 1.4899 1.4899 1.5207 1.1638 1.1638 1.3396 0.8213 0.8041 0.6935 0.6935 0.6232 0.6232 0.5551 0.5551 0.3702 0.3702 0.0678 0.3815 0.3815 0.3424 0.3424 0.1225 0.1225 0.3213 0.3005 0.2793 0.2793 0.2677 0.2603 0.2515 0.1953 0.1953 0.1771 0.1681 0.1681 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.18612338 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404225.28999509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38086704 PAW double counting = 61104.00113708 -59482.83625343 entropy T*S EENTRO = 0.00125556 eigenvalues EBANDS = -2645.14896672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66110094 eV energy without entropy = -409.66235649 energy(sigma->0) = -409.66151946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13614 total energy-change (2. order) : 0.1019427E-02 (-0.1286732E-03) number of electron 674.0000008 magnetization 1.8009745 augmentation part 200.3679820 magnetization 0.8257728 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.345583 electrons x Angstroem Tr[quadrupol] -14390.548540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003494 eV added-field ion interaction 21.446083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37453E+00 rms(broyden)= 0.37449E+00 rms(prec ) = 0.41779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7405 3.0623 2.5774 2.5774 1.4145 1.4145 1.3925 1.3925 1.5863 1.4255 1.4255 1.3633 0.8408 0.8408 0.7071 0.7071 0.6194 0.6194 0.0925 0.0925 0.5306 0.5306 0.4269 0.4269 0.4079 0.4079 0.3545 0.3227 0.3227 0.1581 0.1581 0.1661 0.1684 0.1802 0.1988 0.2027 0.3255 0.3173 0.2839 0.2797 0.2731 0.2531 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.09488182 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404225.39011160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.37008338 PAW double counting = 61104.02884734 -59482.86634878 entropy T*S EENTRO = 0.00088840 eigenvalues EBANDS = -2644.94305332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.66008151 eV energy without entropy = -409.66096991 energy(sigma->0) = -409.66037764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16297 total energy-change (2. order) :-0.3359888E-01 (-0.8306880E-03) number of electron 674.0000008 magnetization 1.5372585 augmentation part 200.3188004 magnetization 0.7847281 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.348216 electrons x Angstroem Tr[quadrupol] -14390.437008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003547 eV added-field ion interaction 21.609442 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29134E+00 rms(broyden)= 0.29097E+00 rms(prec ) = 0.32597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7533 3.6717 2.6769 2.6769 1.3971 1.3971 1.5735 1.5735 1.2922 1.2922 1.3138 1.3138 0.9367 0.9367 0.6613 0.6613 0.7121 0.6382 0.6382 0.5734 0.5734 0.3952 0.3952 0.0962 0.0962 0.3886 0.3886 0.3247 0.3247 0.3303 0.1581 0.1581 0.1670 0.1670 0.1791 0.1909 0.3146 0.2214 0.2835 0.2779 0.2779 0.2626 0.2511 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.25818685 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404222.02686537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31445951 PAW double counting = 61101.32505175 -59480.16129046 entropy T*S EENTRO = -0.00082662 eigenvalues EBANDS = -2648.44712729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69368039 eV energy without entropy = -409.69285377 energy(sigma->0) = -409.69340485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16076 total energy-change (2. order) :-0.3587133E-01 (-0.1117506E-02) number of electron 674.0000008 magnetization 1.1847303 augmentation part 200.2587313 magnetization 0.6591162 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.346761 electrons x Angstroem Tr[quadrupol] -14390.355823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003518 eV added-field ion interaction 21.519187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19895E+00 rms(broyden)= 0.19788E+00 rms(prec ) = 0.21970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7448 3.7974 2.6910 2.6910 1.1591 1.1591 1.6824 1.5807 1.2859 1.2859 1.3287 1.3287 0.9183 0.9183 0.8039 0.6979 0.6979 0.3993 0.3993 0.6236 0.6236 0.5921 0.4816 0.4816 0.0566 0.4404 0.3756 0.3756 0.1722 0.1722 0.1564 0.1657 0.1657 0.1747 0.1773 0.2544 0.2544 0.2944 0.2944 0.2509 0.2639 0.2639 0.2801 0.2801 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.16796165 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404220.10842644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26505809 PAW double counting = 61099.92915326 -59478.76490600 entropy T*S EENTRO = 0.00048620 eigenvalues EBANDS = -2650.26360972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.72955171 eV energy without entropy = -409.73003791 energy(sigma->0) = -409.72971378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15585 total energy-change (2. order) :-0.5050193E-01 (-0.7661036E-03) number of electron 674.0000008 magnetization 0.4547744 augmentation part 200.2540105 magnetization 0.0371663 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.355402 electrons x Angstroem Tr[quadrupol] -14390.268392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003695 eV added-field ion interaction 22.055430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19874E+00 rms(broyden)= 0.19855E+00 rms(prec ) = 0.21907E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 3.3694 2.1652 2.1652 1.9149 1.5370 1.5370 1.5506 1.2742 0.9819 0.5836 0.5836 0.9045 0.7452 0.7452 0.4925 0.4925 0.6960 0.6408 0.6408 0.5789 0.5789 0.0560 0.4356 0.2165 0.2165 0.3670 0.3356 0.3356 0.1582 0.1642 0.1680 0.1784 0.1964 0.1964 0.3122 0.2846 0.2509 0.2637 0.2637 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.70402737 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404217.36020871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22791888 PAW double counting = 61097.16648187 -59476.00769456 entropy T*S EENTRO = 0.00064945 eigenvalues EBANDS = -2653.55595918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.78005364 eV energy without entropy = -409.78070309 energy(sigma->0) = -409.78027012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16724 total energy-change (2. order) :-0.1394453E-01 (-0.1379096E-02) number of electron 674.0000008 magnetization 0.3084216 augmentation part 200.2572490 magnetization 0.1116258 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.364908 electrons x Angstroem Tr[quadrupol] -14390.250517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003896 eV added-field ion interaction 22.645302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21393E+00 rms(broyden)= 0.21377E+00 rms(prec ) = 0.23495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7091 3.1490 2.2078 2.2078 1.9181 1.5011 1.5011 1.5301 1.2653 0.9753 0.9753 0.5744 0.5744 0.7460 0.7460 0.3754 0.3754 0.6989 0.6467 0.6467 0.5595 0.5595 0.5205 0.5205 0.0291 0.3833 0.3833 0.1690 0.1690 0.1582 0.1668 0.1668 0.1772 0.3294 0.3126 0.2803 0.2803 0.2441 0.2522 0.2623 0.2623 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.29369853 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404215.40897051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21982145 PAW double counting = 61091.87514316 -59470.72303815 entropy T*S EENTRO = 0.00068110 eigenvalues EBANDS = -2656.09606500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79399817 eV energy without entropy = -409.79467927 energy(sigma->0) = -409.79422521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14085 total energy-change (2. order) :-0.1120449E-01 (-0.2671558E-03) number of electron 674.0000008 magnetization 0.4529268 augmentation part 200.2513103 magnetization 0.3141404 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.364308 electrons x Angstroem Tr[quadrupol] -14390.240082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003883 eV added-field ion interaction 22.608101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21041E+00 rms(broyden)= 0.21032E+00 rms(prec ) = 0.22969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7032 2.7489 2.4246 2.4246 1.9855 1.4296 1.4296 1.5259 1.2444 0.6321 0.6321 0.9959 0.9959 0.1565 0.3115 0.3115 0.7497 0.7497 0.6955 0.6955 0.6243 0.6243 0.5488 0.5488 0.5171 0.3980 0.3980 0.1351 0.1895 0.1895 0.1635 0.1724 0.1693 0.1693 0.3339 0.3109 0.3028 0.2819 0.2819 0.2706 0.2630 0.2489 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.25651052 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404215.01842260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19791712 PAW double counting = 61090.59499735 -59469.43782700 entropy T*S EENTRO = 0.00080779 eigenvalues EBANDS = -2656.44391709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80520267 eV energy without entropy = -409.80601045 energy(sigma->0) = -409.80547193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15791 total energy-change (2. order) :-0.4964837E-01 (-0.1143934E-02) number of electron 674.0000008 magnetization 0.4517611 augmentation part 200.2815730 magnetization 0.1792241 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.370021 electrons x Angstroem Tr[quadrupol] -14390.119492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004006 eV added-field ion interaction 22.962613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25161E+00 rms(broyden)= 0.25133E+00 rms(prec ) = 0.27748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7068 2.6316 2.5043 2.5043 2.2163 1.4470 1.4470 1.5666 0.5697 1.2443 0.9997 0.9997 0.6160 0.6160 0.7431 0.7431 0.6904 0.6904 0.7024 0.6859 0.5243 0.5243 0.3279 0.3279 0.1321 0.1321 0.4699 0.4100 0.4100 0.1428 0.1568 0.1745 0.1745 0.1704 0.1678 0.3114 0.3114 0.3088 0.2835 0.2835 0.2705 0.2541 0.2520 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.61089960 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404211.68503922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17505965 PAW double counting = 61090.96072736 -59469.80935020 entropy T*S EENTRO = -0.00059904 eigenvalues EBANDS = -2660.15128044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85485104 eV energy without entropy = -409.85425200 energy(sigma->0) = -409.85465136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14845 total energy-change (2. order) :-0.1436652E-01 (-0.3060094E-03) number of electron 674.0000008 magnetization 0.4526477 augmentation part 200.3049026 magnetization 0.0944422 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.375606 electrons x Angstroem Tr[quadrupol] -14389.954100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004127 eV added-field ion interaction 23.309196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29366E+00 rms(broyden)= 0.29352E+00 rms(prec ) = 0.32309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7146 2.6013 2.6013 2.6263 2.0606 0.9503 1.4458 1.4458 1.5748 1.2480 0.7129 0.7129 0.9910 0.9910 0.7351 0.7351 0.7143 0.7143 0.0548 0.6783 0.6783 0.4447 0.4447 0.5544 0.5544 0.5115 0.4082 0.1165 0.3560 0.1959 0.1959 0.1847 0.1682 0.1682 0.1679 0.1679 0.3155 0.3155 0.3124 0.2830 0.2830 0.2466 0.2510 0.2563 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.95736143 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404207.87105815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16667823 PAW double counting = 61088.66389988 -59467.51336278 entropy T*S EENTRO = -0.00144551 eigenvalues EBANDS = -2664.31602191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86921756 eV energy without entropy = -409.86777205 energy(sigma->0) = -409.86873573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10000 total energy-change (2. order) : 0.1128946E-01 (-0.2115109E-04) number of electron 674.0000008 magnetization 0.1127860 augmentation part 200.3064986 magnetization -0.2529206 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.375718 electrons x Angstroem Tr[quadrupol] -14389.943005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004130 eV added-field ion interaction 23.316176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29673E+00 rms(broyden)= 0.29673E+00 rms(prec ) = 0.32645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6842 2.6010 2.2994 2.2994 1.8126 1.5869 1.3351 1.1049 1.1049 0.9840 0.9344 0.9344 0.4490 0.4490 0.6829 0.6829 0.6238 0.6238 0.6511 0.3350 0.3350 0.5874 0.4391 0.4391 0.1465 0.1706 0.1706 0.1678 0.1678 0.1953 0.2009 0.3360 0.2768 0.2768 0.3161 0.3047 0.2899 0.2776 0.2500 0.2626 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.96433908 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404207.74025491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17620158 PAW double counting = 61088.48350573 -59467.33289024 entropy T*S EENTRO = -0.00148529 eigenvalues EBANDS = -2664.45207528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85792810 eV energy without entropy = -409.85644281 energy(sigma->0) = -409.85743301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16645 total energy-change (2. order) : 0.4355005E-01 (-0.2393752E-02) number of electron 674.0000008 magnetization 0.0605426 augmentation part 200.2830041 magnetization -0.0601321 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.385810 electrons x Angstroem Tr[quadrupol] -14389.858036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004355 eV added-field ion interaction 23.942450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27460E+00 rms(broyden)= 0.27400E+00 rms(prec ) = 0.30018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6836 2.7145 2.2435 2.2435 1.7602 1.5133 1.5133 0.4558 1.1131 1.1131 0.5650 0.5650 0.9416 0.9416 0.8964 0.6423 0.6423 0.6990 0.6990 0.6928 0.0351 0.5847 0.4771 0.4771 0.0987 0.4253 0.1681 0.1681 0.1670 0.1780 0.1924 0.1924 0.3385 0.3385 0.3198 0.3117 0.2890 0.2794 0.2494 0.2494 0.2664 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.59038780 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404205.75464848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.19351537 PAW double counting = 61085.94061087 -59464.79167849 entropy T*S EENTRO = 0.00186755 eigenvalues EBANDS = -2667.03916392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81437805 eV energy without entropy = -409.81624561 energy(sigma->0) = -409.81500057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13151 total energy-change (2. order) :-0.4105043E-01 (-0.1264130E-03) number of electron 674.0000008 magnetization 0.0531902 augmentation part 200.2995349 magnetization -0.0054935 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.389337 electrons x Angstroem Tr[quadrupol] -14389.777191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004435 eV added-field ion interaction 22.999710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29424E+00 rms(broyden)= 0.29414E+00 rms(prec ) = 0.32444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6914 2.7112 2.1997 2.1997 0.8898 1.7728 1.4948 1.4948 0.9995 0.9995 1.0814 1.0814 0.5947 0.5947 0.7614 0.7614 0.8081 0.8081 0.6962 0.6962 0.6027 0.0245 0.4882 0.4882 0.4256 0.1149 0.1982 0.1800 0.1724 0.1664 0.1685 0.1685 0.3318 0.3318 0.3395 0.3197 0.2880 0.2880 0.2732 0.2732 0.2475 0.2501 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.64756791 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404204.17570095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16348472 PAW double counting = 61085.53830401 -59464.39395980 entropy T*S EENTRO = 0.00178594 eigenvalues EBANDS = -2667.68164157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85542849 eV energy without entropy = -409.85721443 energy(sigma->0) = -409.85602380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9343 total energy-change (2. order) :-0.2201947E-02 (-0.1725060E-04) number of electron 674.0000008 magnetization 0.0543658 augmentation part 200.3032714 magnetization 0.0095516 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.390181 electrons x Angstroem Tr[quadrupol] -14389.768149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004454 eV added-field ion interaction 23.049568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29936E+00 rms(broyden)= 0.29935E+00 rms(prec ) = 0.33066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6794 2.7662 2.1676 2.1676 1.1072 1.7577 1.4998 1.4998 1.0694 1.0694 1.0840 1.0840 0.4990 0.4990 0.7609 0.7609 0.8091 0.8091 0.6886 0.6886 0.6124 0.0051 0.4901 0.4901 0.0900 0.0900 0.4222 0.1932 0.1796 0.1629 0.1678 0.1678 0.1691 0.3298 0.3298 0.3388 0.3197 0.2870 0.2870 0.2729 0.2729 0.2466 0.2514 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.69740691 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404203.92589291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16259846 PAW double counting = 61085.44122147 -59464.29737897 entropy T*S EENTRO = 0.00165705 eigenvalues EBANDS = -2667.98197369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85763044 eV energy without entropy = -409.85928749 energy(sigma->0) = -409.85818279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6985 total energy-change (2. order) : 0.8050512E-03 (-0.2708112E-05) number of electron 674.0000008 magnetization 0.0603845 augmentation part 200.3032246 magnetization 0.0167777 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.390231 electrons x Angstroem Tr[quadrupol] -14389.768695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004455 eV added-field ion interaction 23.052477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29897E+00 rms(broyden)= 0.29897E+00 rms(prec ) = 0.33032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6992 2.6859 2.1825 2.1825 1.7855 1.6474 1.6474 1.0797 1.0797 0.5474 1.0332 1.0332 0.9665 0.9665 0.7835 0.7835 0.7536 0.7536 0.7105 0.7105 0.6062 0.5784 0.5784 0.0442 0.4503 0.4503 0.1024 0.4163 0.1934 0.1791 0.1676 0.1676 0.1673 0.1673 0.3461 0.3387 0.3217 0.3124 0.2888 0.2856 0.2585 0.2585 0.2455 0.2504 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.70031485 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404203.93562645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16304497 PAW double counting = 61085.49348620 -59464.34958460 entropy T*S EENTRO = 0.00166723 eigenvalues EBANDS = -2667.97485882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85682538 eV energy without entropy = -409.85849261 energy(sigma->0) = -409.85738113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15880 total energy-change (2. order) :-0.3971324E-01 (-0.7277438E-03) number of electron 674.0000008 magnetization -0.1120546 augmentation part 200.2845337 magnetization -0.1455982 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.387520 electrons x Angstroem Tr[quadrupol] -14389.738069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004393 eV added-field ion interaction 22.892345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26087E+00 rms(broyden)= 0.26083E+00 rms(prec ) = 0.28970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6774 2.8078 2.1965 2.0518 1.4617 1.4617 0.4992 1.3379 1.1643 0.9893 0.9893 0.7859 0.7859 0.8807 0.7683 0.7683 0.7242 0.5850 0.5850 0.5992 0.5992 0.5270 0.0885 0.0885 0.3755 0.1591 0.1681 0.1681 0.1747 0.1930 0.1930 0.3485 0.3485 0.3193 0.2986 0.2986 0.2949 0.2605 0.2548 0.2449 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.54024414 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404203.28754841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11324363 PAW double counting = 61087.64260266 -59466.48655271 entropy T*S EENTRO = 0.00193851 eigenvalues EBANDS = -2668.46519768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.89653862 eV energy without entropy = -409.89847713 energy(sigma->0) = -409.89718479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16873 total energy-change (2. order) :-0.1559868E-01 (-0.1416986E-02) number of electron 674.0000008 magnetization -0.1625226 augmentation part 200.2906292 magnetization 0.0127942 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.374849 electrons x Angstroem Tr[quadrupol] -14389.754271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004111 eV added-field ion interaction 21.025403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26375E+00 rms(broyden)= 0.26333E+00 rms(prec ) = 0.29426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 2.6973 2.2082 2.1100 1.6262 1.6262 0.5070 1.2978 1.1675 1.0432 1.0432 0.8040 0.8040 0.9194 0.7833 0.7833 0.5639 0.5639 0.6994 0.5765 0.5765 0.5331 0.0672 0.1049 0.3857 0.3254 0.3254 0.3367 0.3367 0.1613 0.1683 0.1683 0.1751 0.1936 0.1936 0.2964 0.2964 0.2541 0.2541 0.2615 0.2472 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.67358517 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404204.43151666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07313050 PAW double counting = 61090.74357599 -59469.57281171 entropy T*S EENTRO = 0.00015863 eigenvalues EBANDS = -2665.44299047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91213731 eV energy without entropy = -409.91229593 energy(sigma->0) = -409.91219018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13681 total energy-change (2. order) : 0.2848084E-02 (-0.1410943E-03) number of electron 674.0000008 magnetization -0.1632611 augmentation part 200.2915305 magnetization 0.0654367 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.370414 electrons x Angstroem Tr[quadrupol] -14389.811650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004014 eV added-field ion interaction 20.776645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26755E+00 rms(broyden)= 0.26747E+00 rms(prec ) = 0.29894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 2.8046 2.1292 2.1292 1.7237 1.7237 0.3807 1.2324 1.1825 1.0512 1.0512 0.7969 0.7969 0.9301 0.6024 0.6024 0.7643 0.7643 0.6572 0.5726 0.5726 0.5773 0.0075 0.3923 0.3923 0.3851 0.3353 0.3353 0.1441 0.1687 0.1687 0.1724 0.1724 0.1979 0.1979 0.3036 0.3074 0.2910 0.2633 0.2633 0.2420 0.2540 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.42492354 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404205.79784335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07270940 PAW double counting = 61092.33352578 -59471.15866161 entropy T*S EENTRO = -0.00070054 eigenvalues EBANDS = -2663.82797367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90928922 eV energy without entropy = -409.90858868 energy(sigma->0) = -409.90905571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8981 total energy-change (2. order) : 0.2661737E-02 (-0.1143874E-04) number of electron 674.0000008 magnetization -0.2194925 augmentation part 200.2945783 magnetization 0.0163741 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.371208 electrons x Angstroem Tr[quadrupol] -14389.802882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004031 eV added-field ion interaction 20.821190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27311E+00 rms(broyden)= 0.27311E+00 rms(prec ) = 0.30515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6820 2.4569 2.4569 2.0006 2.0006 2.1439 0.7100 1.2342 1.1246 1.0352 1.0352 0.7902 0.7902 0.9289 0.7752 0.7752 0.6207 0.6207 0.7091 0.6599 0.5201 0.5201 0.0729 0.0729 0.3874 0.3874 0.3851 0.3355 0.3355 0.1541 0.1690 0.1690 0.1785 0.1730 0.1929 0.3086 0.3050 0.2911 0.2551 0.2551 0.2339 0.2546 0.2546 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.46945152 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404205.55159869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07568589 PAW double counting = 61092.13641462 -59470.96192678 entropy T*S EENTRO = -0.00079565 eigenvalues EBANDS = -2664.11858965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90662749 eV energy without entropy = -409.90583184 energy(sigma->0) = -409.90636227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12408 total energy-change (2. order) :-0.1639455E-02 (-0.1094441E-03) number of electron 674.0000008 magnetization -0.2595512 augmentation part 200.3032257 magnetization 0.0505491 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.366690 electrons x Angstroem Tr[quadrupol] -14389.840504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003934 eV added-field ion interaction 20.567755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29166E+00 rms(broyden)= 0.29160E+00 rms(prec ) = 0.32521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 2.0763 2.0763 2.4270 2.4270 2.1491 0.9256 0.9256 1.2590 0.3011 1.0588 1.0588 0.8455 0.8455 1.0159 0.9302 0.7910 0.7910 0.6729 0.6729 0.5553 0.5553 0.5243 0.5243 0.0266 0.1200 0.3743 0.3456 0.3456 0.3323 0.3323 0.1628 0.1694 0.1694 0.1731 0.1923 0.3078 0.2169 0.2938 0.2813 0.2349 0.2543 0.2543 0.2477 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.21611371 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404206.50207897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07127656 PAW double counting = 61093.62573851 -59472.44949392 entropy T*S EENTRO = -0.00182219 eigenvalues EBANDS = -2662.91273187 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90826694 eV energy without entropy = -409.90644475 energy(sigma->0) = -409.90765954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12233 total energy-change (2. order) : 0.7223150E-02 (-0.7713829E-04) number of electron 674.0000008 magnetization -0.3939197 augmentation part 200.2910534 magnetization -0.0755993 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.358728 electrons x Angstroem Tr[quadrupol] -14389.914732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003765 eV added-field ion interaction 20.121198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27005E+00 rms(broyden)= 0.27004E+00 rms(prec ) = 0.30119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6887 1.8837 1.8837 2.0811 2.0811 0.9208 1.6314 1.6314 0.6872 0.6872 1.0970 0.8894 0.8894 0.9471 0.9525 0.7578 0.7578 0.7531 0.6912 0.5613 0.5613 0.5849 0.0322 0.4053 0.1391 0.3071 0.3071 0.1720 0.1720 0.1672 0.3358 0.3020 0.3020 0.3049 0.2007 0.2103 0.2314 0.2737 0.2462 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.76972605 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404208.46949651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06868127 PAW double counting = 61095.58758122 -59474.40821125 entropy T*S EENTRO = -0.00184182 eigenvalues EBANDS = -2660.49221399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.90104379 eV energy without entropy = -409.89920197 energy(sigma->0) = -409.90042985 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17104 total energy-change (2. order) : 0.3010400E-01 (-0.1675608E-02) number of electron 674.0000008 magnetization -0.5055190 augmentation part 200.2915119 magnetization -0.0412135 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.333184 electrons x Angstroem Tr[quadrupol] -14390.236203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003248 eV added-field ion interaction 18.688385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28240E+00 rms(broyden)= 0.28219E+00 rms(prec ) = 0.31340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6906 1.7070 1.9170 1.9170 2.0630 2.0630 1.6740 1.6740 0.9581 0.9581 1.0609 0.4208 0.4208 0.9641 0.9641 0.7131 0.7131 0.7759 0.6840 0.5590 0.5590 0.5778 0.0714 0.0714 0.3592 0.3592 0.3334 0.3334 0.3464 0.3373 0.1694 0.1694 0.1686 0.1867 0.3027 0.2551 0.2551 0.2204 0.2771 0.2551 0.2551 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.33743008 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404217.25808341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10079926 PAW double counting = 61103.98659522 -59482.80410850 entropy T*S EENTRO = -0.00253780 eigenvalues EBANDS = -2650.27576589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87093979 eV energy without entropy = -409.86840199 energy(sigma->0) = -409.87009386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14946 total energy-change (2. order) :-0.4096307E-02 (-0.2785405E-03) number of electron 674.0000008 magnetization -0.6753787 augmentation part 200.3012740 magnetization -0.1387239 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.324945 electrons x Angstroem Tr[quadrupol] -14390.221628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003089 eV added-field ion interaction 17.256785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29900E+00 rms(broyden)= 0.29891E+00 rms(prec ) = 0.33188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6853 2.0527 2.0527 1.2571 1.9820 1.9820 1.6959 1.6753 0.7215 0.3230 0.9243 0.9243 0.8503 0.8503 1.0124 0.9699 0.9699 0.7775 0.6832 0.5473 0.5473 0.5758 0.0871 0.0871 0.4393 0.4393 0.3301 0.3301 0.1818 0.1818 0.1682 0.1682 0.1772 0.3543 0.3358 0.2191 0.3103 0.2870 0.2870 0.2644 0.2483 0.2547 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.90598819 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404217.97049892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09370374 PAW double counting = 61105.69081541 -59484.50998007 entropy T*S EENTRO = -0.00250184 eigenvalues EBANDS = -2648.12729384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87503610 eV energy without entropy = -409.87253426 energy(sigma->0) = -409.87420215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16123 total energy-change (2. order) :-0.2868809E-02 (-0.7469855E-03) number of electron 674.0000008 magnetization -0.7000764 augmentation part 200.2995992 magnetization -0.1017273 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.305977 electrons x Angstroem Tr[quadrupol] -14390.360092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002739 eV added-field ion interaction 16.249448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29635E+00 rms(broyden)= 0.29629E+00 rms(prec ) = 0.32941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7212 1.7421 1.7421 2.0184 2.0184 2.1612 2.1612 1.8140 1.0589 1.0589 1.0047 1.0047 1.0577 1.0577 1.0224 0.1806 0.8881 0.8565 0.6063 0.6063 0.6361 0.5780 0.4825 0.4825 0.0533 0.1145 0.3212 0.3212 0.3622 0.3362 0.1579 0.1694 0.1727 0.1944 0.2079 0.2079 0.3084 0.3084 0.2201 0.2940 0.2669 0.2547 0.2547 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.89900182 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404221.91973725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08141315 PAW double counting = 61110.35393198 -59489.16846276 entropy T*S EENTRO = -0.00215133 eigenvalues EBANDS = -2643.16663174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87790491 eV energy without entropy = -409.87575357 energy(sigma->0) = -409.87718779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11632 total energy-change (2. order) : 0.2380387E-02 (-0.5406437E-04) number of electron 674.0000008 magnetization -0.7080041 augmentation part 200.3091886 magnetization -0.0746875 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.304093 electrons x Angstroem Tr[quadrupol] -14390.372596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002705 eV added-field ion interaction 16.149363 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31354E+00 rms(broyden)= 0.31351E+00 rms(prec ) = 0.34832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7347 2.2127 2.2127 2.2323 2.2323 1.9767 1.9767 1.8867 1.1173 1.1173 0.9919 0.9919 1.0311 0.9932 0.9932 0.9013 0.9013 0.0640 0.6202 0.6202 0.6245 0.5941 0.0076 0.4494 0.4494 0.0760 0.3668 0.3668 0.3339 0.3339 0.3366 0.1632 0.1667 0.1667 0.1835 0.1990 0.2173 0.3143 0.2951 0.2951 0.2891 0.2670 0.2555 0.2555 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.79895070 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404222.27132901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08379537 PAW double counting = 61110.55588257 -59489.36750077 entropy T*S EENTRO = -0.00198960 eigenvalues EBANDS = -2642.71806502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87552452 eV energy without entropy = -409.87353492 energy(sigma->0) = -409.87486132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) : 0.3479839E-02 (-0.2824836E-04) number of electron 674.0000008 magnetization -0.6647812 augmentation part 200.3079705 magnetization -0.0285767 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.302293 electrons x Angstroem Tr[quadrupol] -14390.389962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002673 eV added-field ion interaction 16.053767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31291E+00 rms(broyden)= 0.31291E+00 rms(prec ) = 0.34758E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 2.1982 2.1982 2.2002 2.2002 1.8588 1.8588 1.5532 1.1365 1.1365 0.9843 0.9843 0.8702 0.8702 0.8627 0.1128 0.7437 0.6553 0.6040 0.4378 0.4378 0.4808 0.4808 0.0742 0.0742 0.3175 0.3175 0.3667 0.1643 0.1702 0.1702 0.3355 0.3310 0.2925 0.2828 0.2265 0.2294 0.2630 0.2450 0.2450 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.70338599 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404222.70083691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08674050 PAW double counting = 61111.28712298 -59490.09913311 entropy T*S EENTRO = -0.00195006 eigenvalues EBANDS = -2642.19210531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.87204468 eV energy without entropy = -409.87009462 energy(sigma->0) = -409.87139466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13005 total energy-change (2. order) : 0.4392187E-01 (-0.1072738E-03) number of electron 674.0000008 magnetization -0.7209340 augmentation part 200.3151655 magnetization -0.0733145 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.296099 electrons x Angstroem Tr[quadrupol] -14390.520781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002565 eV added-field ion interaction 15.724832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32871E+00 rms(broyden)= 0.32869E+00 rms(prec ) = 0.36427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7215 2.1007 2.1007 2.2005 2.2005 1.8447 1.8447 1.5457 1.2171 1.2171 0.9866 0.9866 0.8480 0.8480 0.8611 0.1437 0.7363 0.6453 0.6453 0.4821 0.4821 0.4753 0.4753 0.0462 0.0999 0.3832 0.3098 0.3098 0.3638 0.1643 0.1705 0.1705 0.3277 0.2147 0.2966 0.2966 0.2913 0.2373 0.2479 0.2479 0.2601 0.2547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.37455992 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404226.03788449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13780363 PAW double counting = 61112.12946941 -59490.94338232 entropy T*S EENTRO = -0.00182338 eigenvalues EBANDS = -2638.53159682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82812281 eV energy without entropy = -409.82629943 energy(sigma->0) = -409.82751502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13135 total energy-change (2. order) :-0.4675787E-03 (-0.1020718E-03) number of electron 674.0000008 magnetization -0.6912541 augmentation part 200.2950882 magnetization -0.0778354 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.287323 electrons x Angstroem Tr[quadrupol] -14390.605548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002415 eV added-field ion interaction 15.258790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29580E+00 rms(broyden)= 0.29578E+00 rms(prec ) = 0.32848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 2.3748 2.3748 2.2279 2.2279 1.7842 1.7842 1.4692 1.4692 1.5797 0.9905 0.9905 0.7741 0.7741 0.1704 0.8577 0.7033 0.7033 0.7072 0.5537 0.5537 0.0005 0.5559 0.3713 0.3713 0.1313 0.3137 0.3137 0.1643 0.1691 0.1691 0.3610 0.3226 0.3226 0.3300 0.2090 0.2963 0.2392 0.2392 0.2654 0.2654 0.2484 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.90866713 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404228.15257652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.12558281 PAW double counting = 61114.97962440 -59493.79013160 entropy T*S EENTRO = -0.00204706 eigenvalues EBANDS = -2635.94244079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82859039 eV energy without entropy = -409.82654332 energy(sigma->0) = -409.82790803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9137 total energy-change (2. order) :-0.5152564E-02 (-0.1457543E-04) number of electron 674.0000008 magnetization -0.7050174 augmentation part 200.2826828 magnetization -0.1372420 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.285007 electrons x Angstroem Tr[quadrupol] -14390.615610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002376 eV added-field ion interaction 15.135779 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27189E+00 rms(broyden)= 0.27186E+00 rms(prec ) = 0.30236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7333 2.5733 2.5733 2.2113 2.2113 1.7561 1.7561 1.5161 1.5161 1.5797 0.9826 0.9826 0.7740 0.7740 0.1481 0.8494 0.7115 0.6813 0.6813 0.0152 0.5712 0.5712 0.3543 0.3543 0.5132 0.3240 0.3240 0.1393 0.3619 0.3292 0.3292 0.3228 0.1602 0.1687 0.1810 0.2000 0.2913 0.2335 0.2335 0.2777 0.2627 0.2537 0.2405 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.78569473 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404228.46149647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11130830 PAW double counting = 61115.05016406 -59493.85745226 entropy T*S EENTRO = -0.00214278 eigenvalues EBANDS = -2635.50454977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83374295 eV energy without entropy = -409.83160017 energy(sigma->0) = -409.83302869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9852 total energy-change (2. order) :-0.3967395E-02 (-0.2442485E-04) number of electron 674.0000008 magnetization -0.7262862 augmentation part 200.2784964 magnetization -0.1683827 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.280563 electrons x Angstroem Tr[quadrupol] -14390.646791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002303 eV added-field ion interaction 14.899771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26442E+00 rms(broyden)= 0.26441E+00 rms(prec ) = 0.29408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7185 2.0490 2.0490 2.2624 2.2624 1.7398 1.7398 1.7358 1.7358 1.6770 0.9795 0.9795 0.7970 0.7970 0.2809 0.8072 0.8072 0.6239 0.6239 0.6034 0.6034 0.2388 0.2388 0.0058 0.4472 0.4472 0.4746 0.1282 0.3424 0.3424 0.3659 0.1662 0.1662 0.1678 0.3276 0.2079 0.2977 0.2977 0.2917 0.2757 0.2337 0.2384 0.2574 0.2505 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.54976072 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404229.45003114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10353107 PAW double counting = 61115.63349111 -59494.43929637 entropy T*S EENTRO = -0.00214068 eigenvalues EBANDS = -2634.27775630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83771035 eV energy without entropy = -409.83556967 energy(sigma->0) = -409.83699679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12507 total energy-change (2. order) :-0.6984086E-02 (-0.1194875E-03) number of electron 674.0000008 magnetization -0.6639272 augmentation part 200.2869570 magnetization -0.0809982 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.275830 electrons x Angstroem Tr[quadrupol] -14390.663549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002226 eV added-field ion interaction 14.648449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27600E+00 rms(broyden)= 0.27599E+00 rms(prec ) = 0.30708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7310 2.2445 2.2445 2.0485 2.0485 1.4406 1.4406 1.6871 1.5009 1.5009 1.2117 0.8503 0.8503 0.3422 0.9078 0.7207 0.7207 0.3675 0.3675 0.6137 0.6137 0.0135 0.4703 0.4703 0.3857 0.3857 0.1442 0.3336 0.3336 0.1594 0.1675 0.3213 0.3213 0.3182 0.2768 0.2105 0.2548 0.2548 0.2310 0.2310 0.2346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.29851552 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404230.04590829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09299996 PAW double counting = 61116.04729072 -59494.85391667 entropy T*S EENTRO = -0.00208904 eigenvalues EBANDS = -2633.42631788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84469443 eV energy without entropy = -409.84260539 energy(sigma->0) = -409.84399809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14453 total energy-change (2. order) : 0.2020195E-01 (-0.2666492E-03) number of electron 674.0000008 magnetization -0.6621287 augmentation part 200.2855151 magnetization -0.1049400 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.265163 electrons x Angstroem Tr[quadrupol] -14390.768214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002057 eV added-field ion interaction 14.081914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27073E+00 rms(broyden)= 0.27072E+00 rms(prec ) = 0.30110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7388 2.5576 2.5576 2.1209 2.1209 1.5980 1.5980 1.5035 1.5035 1.2449 1.2449 0.8113 0.8113 0.2966 0.9174 0.7525 0.7525 0.7011 0.4257 0.4257 0.6187 0.0102 0.4569 0.4569 0.4264 0.3290 0.3290 0.1635 0.1635 0.1591 0.1792 0.3347 0.3347 0.3206 0.3206 0.2126 0.2879 0.2318 0.2407 0.2595 0.2595 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.73214907 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404232.73046892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09883637 PAW double counting = 61116.98183725 -59495.78525945 entropy T*S EENTRO = -0.00212201 eigenvalues EBANDS = -2630.16419603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82449248 eV energy without entropy = -409.82237047 energy(sigma->0) = -409.82378514 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11511 total energy-change (2. order) : 0.5606330E-02 (-0.4541835E-04) number of electron 674.0000008 magnetization -0.6468291 augmentation part 200.2774934 magnetization -0.1151553 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.258728 electrons x Angstroem Tr[quadrupol] -14390.825436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001958 eV added-field ion interaction 13.740179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25842E+00 rms(broyden)= 0.25842E+00 rms(prec ) = 0.28697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7782 3.7772 2.1676 2.1676 2.5164 1.9539 1.9539 1.6777 1.6777 1.1434 1.1434 0.7296 0.7296 0.9166 0.8422 0.8422 0.6044 0.6044 0.6389 0.6389 0.0441 0.0441 0.4557 0.4557 0.4400 0.2860 0.2860 0.1482 0.1482 0.3418 0.3418 0.3213 0.3213 0.1590 0.1873 0.1873 0.2889 0.2790 0.2309 0.2309 0.2558 0.2558 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.39051278 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404234.13339498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09529289 PAW double counting = 61117.99755708 -59496.79765894 entropy T*S EENTRO = -0.00215123 eigenvalues EBANDS = -2628.41377500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81888615 eV energy without entropy = -409.81673492 energy(sigma->0) = -409.81816907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10132 total energy-change (2. order) :-0.8020125E-02 (-0.5054904E-04) number of electron 674.0000008 magnetization -0.6686267 augmentation part 200.2665106 magnetization -0.1706855 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.261064 electrons x Angstroem Tr[quadrupol] -14390.801021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001994 eV added-field ion interaction 13.864246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24199E+00 rms(broyden)= 0.24196E+00 rms(prec ) = 0.26857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 4.4489 2.4166 2.4166 2.4007 2.2789 2.2789 1.6530 1.6530 1.0151 1.0151 1.0528 1.0528 0.9673 0.8335 0.8335 0.5749 0.5749 0.6495 0.6495 0.0284 0.1712 0.1712 0.4908 0.4908 0.3825 0.3825 0.3928 0.2617 0.2617 0.3523 0.1562 0.1625 0.1798 0.1869 0.3065 0.3065 0.2887 0.2786 0.2339 0.2418 0.2465 0.2549 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.51454451 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404233.60050949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08813179 PAW double counting = 61117.73820969 -59496.53957972 entropy T*S EENTRO = -0.00208160 eigenvalues EBANDS = -2629.07035270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82690627 eV energy without entropy = -409.82482468 energy(sigma->0) = -409.82621241 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12995 total energy-change (2. order) :-0.2535976E-01 (-0.1207867E-03) number of electron 674.0000008 magnetization -0.6887371 augmentation part 200.2431719 magnetization -0.2560749 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.261162 electrons x Angstroem Tr[quadrupol] -14390.772053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001995 eV added-field ion interaction 13.869473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20929E+00 rms(broyden)= 0.20916E+00 rms(prec ) = 0.23119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8196 4.7999 2.2520 2.2520 2.3235 2.3235 2.2535 1.7134 1.7134 1.1636 1.1636 1.0714 0.9541 0.9541 0.8518 0.7556 0.7556 0.5422 0.5422 0.6376 0.6061 0.3145 0.3145 0.0200 0.4865 0.3778 0.3778 0.3903 0.3527 0.1554 0.1554 0.2478 0.2478 0.1748 0.1860 0.2021 0.3017 0.3017 0.2839 0.2754 0.2754 0.2335 0.2425 0.2570 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.51977050 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404233.12539013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.06363409 PAW double counting = 61118.15645985 -59496.96012477 entropy T*S EENTRO = -0.00141546 eigenvalues EBANDS = -2629.54993135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85226603 eV energy without entropy = -409.85085057 energy(sigma->0) = -409.85179421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12468 total energy-change (2. order) :-0.3770961E-01 (-0.6833788E-04) number of electron 674.0000008 magnetization -0.5313772 augmentation part 200.2528043 magnetization -0.0780726 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.266023 electrons x Angstroem Tr[quadrupol] -14390.599696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002070 eV added-field ion interaction 13.333875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21926E+00 rms(broyden)= 0.21926E+00 rms(prec ) = 0.24321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8261 4.8341 2.4080 2.4080 2.2321 2.2321 1.8291 1.4308 1.4308 1.3225 1.3225 0.8712 0.8712 0.8432 0.7312 0.7312 0.5681 0.5681 0.0284 0.4861 0.4861 0.4260 0.4260 0.1130 0.3015 0.3015 0.3606 0.3606 0.1540 0.1540 0.1711 0.3372 0.2036 0.3107 0.2228 0.2838 0.2413 0.2471 0.2670 0.2670 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.98409755 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404230.28698527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03284809 PAW double counting = 61117.37580229 -59496.18405488 entropy T*S EENTRO = -0.00156807 eigenvalues EBANDS = -2631.85484659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88997565 eV energy without entropy = -409.88840758 energy(sigma->0) = -409.88945296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16603 total energy-change (2. order) :-0.5499674E-01 (-0.1655861E-02) number of electron 674.0000008 magnetization -0.5512282 augmentation part 200.2497252 magnetization -0.1677678 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.297170 electrons x Angstroem Tr[quadrupol] -14390.238236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002584 eV added-field ion interaction 14.895076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19944E+00 rms(broyden)= 0.19928E+00 rms(prec ) = 0.22264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 4.7026 2.7820 2.7820 2.1429 2.1429 2.0903 1.5748 1.5748 1.5261 1.3404 1.0015 1.0015 0.9081 0.7967 0.7967 0.6050 0.6050 0.5817 0.0612 0.0612 0.4437 0.4437 0.4425 0.4425 0.2517 0.2517 0.3662 0.1596 0.1596 0.1737 0.1858 0.2055 0.2274 0.2425 0.2493 0.2579 0.2718 0.2857 0.3066 0.3066 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.54478541 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404221.02684683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.99336923 PAW double counting = 61111.81813018 -59490.63643293 entropy T*S EENTRO = -0.00097922 eigenvalues EBANDS = -2642.68172946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94497239 eV energy without entropy = -409.94399317 energy(sigma->0) = -409.94464598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15195 total energy-change (2. order) :-0.6398569E-01 (-0.4059126E-03) number of electron 674.0000008 magnetization -0.4867113 augmentation part 200.2695594 magnetization -0.0442204 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.297465 electrons x Angstroem Tr[quadrupol] -14390.105022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002589 eV added-field ion interaction 14.909868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24018E+00 rms(broyden)= 0.24012E+00 rms(prec ) = 0.26742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8648 4.4956 2.9007 2.9007 2.7314 2.0794 2.0794 1.7089 1.5888 1.5888 1.3410 1.0586 1.0586 0.9112 0.8019 0.8019 0.6731 0.5878 0.5878 0.0596 0.0596 0.4597 0.4597 0.4369 0.4369 0.4077 0.2228 0.2228 0.1577 0.1627 0.1709 0.3334 0.3090 0.3090 0.2481 0.2481 0.2029 0.2118 0.2862 0.2401 0.2470 0.2706 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.55957142 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404218.32886337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.93615975 PAW double counting = 61113.66375540 -59492.47767360 entropy T*S EENTRO = -0.00176729 eigenvalues EBANDS = -2645.40487163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00895807 eV energy without entropy = -410.00719078 energy(sigma->0) = -410.00836898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13442 total energy-change (2. order) :-0.4806559E-01 (-0.1398027E-03) number of electron 674.0000008 magnetization -0.3840503 augmentation part 200.2759380 magnetization 0.0506103 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.305872 electrons x Angstroem Tr[quadrupol] -14389.935259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002737 eV added-field ion interaction 15.331251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25481E+00 rms(broyden)= 0.25481E+00 rms(prec ) = 0.28313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8564 4.3782 2.6691 2.6691 2.9965 1.9932 1.9932 1.7456 1.6690 1.6690 1.3960 1.1352 1.1352 0.9027 0.8107 0.8107 0.7756 0.5802 0.5802 0.0260 0.2713 0.2713 0.4788 0.4788 0.4197 0.4197 0.4532 0.1375 0.1575 0.1625 0.1741 0.1741 0.3470 0.2031 0.2886 0.2886 0.2356 0.2478 0.2478 0.2620 0.2713 0.2865 0.3041 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.98080674 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404214.32024751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.89175407 PAW double counting = 61112.78687421 -59491.60152031 entropy T*S EENTRO = -0.00183460 eigenvalues EBANDS = -2649.83758751 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05702366 eV energy without entropy = -410.05518907 energy(sigma->0) = -410.05641213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14551 total energy-change (2. order) :-0.1369219E-01 (-0.3880407E-03) number of electron 674.0000008 magnetization -0.1978021 augmentation part 200.2618649 magnetization 0.1605141 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.314780 electrons x Angstroem Tr[quadrupol] -14389.823936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002899 eV added-field ion interaction 15.777740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23154E+00 rms(broyden)= 0.23146E+00 rms(prec ) = 0.25715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 3.9615 3.6996 3.6996 2.3185 2.3185 1.9896 1.9896 1.0682 1.7602 1.4745 1.0901 1.0901 0.8897 0.7560 0.7560 0.7977 0.6472 0.6472 0.0218 0.5285 0.5285 0.4478 0.4478 0.4079 0.4079 0.2954 0.2954 0.3890 0.1323 0.1560 0.1690 0.1690 0.1846 0.2026 0.3421 0.3177 0.3058 0.2913 0.2913 0.2663 0.2475 0.2475 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.42713380 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404211.65885074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.87749084 PAW double counting = 61110.90091908 -59489.71788946 entropy T*S EENTRO = -0.00132613 eigenvalues EBANDS = -2652.94292449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07071585 eV energy without entropy = -410.06938973 energy(sigma->0) = -410.07027381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16281 total energy-change (2. order) :-0.3942606E-01 (-0.1374144E-02) number of electron 674.0000008 magnetization -0.0736302 augmentation part 200.2532949 magnetization 0.1646631 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.334894 electrons x Angstroem Tr[quadrupol] -14389.556982 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003281 eV added-field ion interaction 16.785920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22026E+00 rms(broyden)= 0.21998E+00 rms(prec ) = 0.24385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 5.7256 3.3979 3.3979 1.8257 1.8257 1.8749 1.8749 1.7764 1.6119 0.5560 1.0070 1.0070 0.9174 0.9174 0.7907 0.7907 0.7437 0.0237 0.5021 0.4395 0.4395 0.4112 0.4112 0.2786 0.2786 0.3365 0.3365 0.1435 0.1599 0.1682 0.1682 0.3214 0.2896 0.2896 0.2123 0.2188 0.2664 0.2491 0.2491 0.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.43493122 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404205.18585632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.84615560 PAW double counting = 61107.33094976 -59486.15358368 entropy T*S EENTRO = -0.00045661 eigenvalues EBANDS = -2660.42701314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11014192 eV energy without entropy = -410.10968531 energy(sigma->0) = -410.10998971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14850 total energy-change (2. order) :-0.1389427E-01 (-0.5130633E-03) number of electron 674.0000008 magnetization -0.0212222 augmentation part 200.2422555 magnetization 0.1312824 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.334451 electrons x Angstroem Tr[quadrupol] -14389.539684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003272 eV added-field ion interaction 16.763693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21163E+00 rms(broyden)= 0.21142E+00 rms(prec ) = 0.23352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9277 6.6269 3.5249 3.5249 1.7942 1.7942 1.8956 1.8956 1.7986 1.7986 1.0098 1.0098 0.4511 0.9203 0.9203 0.8069 0.8069 0.7255 0.0109 0.4653 0.4653 0.5073 0.3995 0.3995 0.2238 0.2238 0.1322 0.3657 0.3657 0.1600 0.1674 0.1712 0.3347 0.3189 0.2881 0.2881 0.2095 0.2666 0.2358 0.2358 0.2513 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.41271315 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404204.97769786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82952194 PAW double counting = 61108.58311446 -59487.39926628 entropy T*S EENTRO = 0.00022754 eigenvalues EBANDS = -2660.61738038 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12403619 eV energy without entropy = -410.12426373 energy(sigma->0) = -410.12411203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.7274764E-02 (-0.6855912E-04) number of electron 674.0000008 magnetization -0.0618203 augmentation part 200.2463859 magnetization 0.0602981 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.337166 electrons x Angstroem Tr[quadrupol] -14389.425814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003326 eV added-field ion interaction 15.893826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22115E+00 rms(broyden)= 0.22112E+00 rms(prec ) = 0.24421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 8.1536 3.5439 3.5439 1.7890 1.7890 1.8700 1.8700 1.8569 1.8109 0.9817 0.9817 0.2971 0.9115 0.9115 0.8085 0.8085 0.7222 0.0144 0.2718 0.2718 0.3892 0.3892 0.4677 0.4677 0.4159 0.4159 0.4143 0.1550 0.1691 0.1691 0.2000 0.2000 0.3450 0.3316 0.2033 0.2914 0.2914 0.2670 0.2400 0.2494 0.2494 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.54279283 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404204.13714166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82698428 PAW double counting = 61107.95397045 -59486.76837565 entropy T*S EENTRO = 0.00040901 eigenvalues EBANDS = -2660.59468146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13131095 eV energy without entropy = -410.13171996 energy(sigma->0) = -410.13144729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11125 total energy-change (2. order) : 0.1872078E-02 (-0.6870269E-04) number of electron 674.0000008 magnetization -0.0717549 augmentation part 200.2424200 magnetization 0.0832227 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.334052 electrons x Angstroem Tr[quadrupol] -14389.381933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003265 eV added-field ion interaction 14.750335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21512E+00 rms(broyden)= 0.21511E+00 rms(prec ) = 0.23730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 10.3797 4.1448 2.9602 1.7115 1.7115 1.8828 1.8828 1.7993 1.7993 0.5325 1.0417 1.0417 0.9177 0.9177 0.8588 0.8588 0.4806 0.4806 0.6634 0.0098 0.4386 0.4386 0.4537 0.4537 0.3717 0.3717 0.3920 0.3503 0.1514 0.1654 0.1654 0.1753 0.3248 0.2975 0.2975 0.2051 0.2248 0.2248 0.2667 0.2460 0.2460 0.2546 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.39936278 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404205.08261734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82745576 PAW double counting = 61109.02064906 -59487.83603181 entropy T*S EENTRO = 0.00017325 eigenvalues EBANDS = -2658.50316181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12943887 eV energy without entropy = -410.12961212 energy(sigma->0) = -410.12949662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7452 total energy-change (2. order) : 0.4746898E-03 (-0.5151979E-05) number of electron 674.0000008 magnetization -0.0752950 augmentation part 200.2414298 magnetization 0.0869087 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.333023 electrons x Angstroem Tr[quadrupol] -14389.393481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003245 eV added-field ion interaction 14.704886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21343E+00 rms(broyden)= 0.21343E+00 rms(prec ) = 0.23539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0167 11.5265 4.4194 2.8723 1.7194 1.7194 1.9160 1.9160 1.7950 1.7950 0.4965 1.0303 1.0303 0.8916 0.8916 0.8647 0.8647 0.6049 0.6049 0.6635 0.0096 0.4786 0.4786 0.3670 0.3670 0.4427 0.4427 0.3901 0.2745 0.2745 0.3507 0.1801 0.1801 0.1551 0.1684 0.1684 0.1932 0.3005 0.3005 0.3228 0.2705 0.2426 0.2569 0.2494 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.35393410 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404205.36925790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82755764 PAW double counting = 61109.29522227 -59488.11068443 entropy T*S EENTRO = 0.00014635 eigenvalues EBANDS = -2658.17061347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12896418 eV energy without entropy = -410.12911053 energy(sigma->0) = -410.12901297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7395 total energy-change (2. order) : 0.1266751E-05 (-0.4764875E-05) number of electron 674.0000008 magnetization -0.0752950 augmentation part 200.2414298 magnetization 0.0869087 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.334967 electrons x Angstroem Tr[quadrupol] -14390.084413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003283 eV added-field ion interaction 27.783224 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.43223352 Ewald energy TEWEN = 354408.09409793 -Hartree energ DENC = -404205.71646949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.82739694 PAW double counting = 61109.72767913 -59488.54335399 entropy T*S EENTRO = 0.00011835 eigenvalues EBANDS = -2670.90129862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.12896292 eV energy without entropy = -410.12908126 energy(sigma->0) = -410.12900237 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.1393 2 -74.1314 3 -74.1376 4 -74.1275 5 -74.1302 6 -74.1142 7 -74.1299 8 -74.1305 9 -74.1316 10 -74.1318 11 -74.1399 12 -74.1299 13 -74.1304 14 -74.1311 15 -74.1321 16 -74.1270 17 -74.6481 18 -74.6383 19 -74.6402 20 -74.6261 21 -74.6397 22 -74.6337 23 -74.6365 24 -74.6535 25 -74.6329 26 -74.6310 27 -74.6252 28 -74.6278 29 -74.6581 30 -74.6485 31 -74.6297 32 -74.6533 33 -74.6140 34 -74.5832 35 -74.6537 36 -74.6223 37 -74.6176 38 -74.6194 39 -74.6174 40 -74.6246 41 -74.6134 42 -74.6078 43 -74.6030 44 -74.6161 45 -74.6059 46 -74.6228 47 -74.6499 48 -74.6113 49 -74.1013 50 -74.0833 51 -74.1554 52 -74.1152 53 -74.1134 54 -74.0922 55 -74.0771 56 -74.1150 57 -74.0960 58 -74.0852 59 -74.0876 60 -74.1214 61 -74.1092 62 -74.0718 63 -74.1000 64 -74.1112 65 -37.8195 66 -41.3964 67 -39.2179 68 -39.6372 69 -76.3860 70 -76.6142 71 -76.1313 72 -75.0129 73 -94.5989 E-fermi : -0.4449 XC(G=0): -4.8932 alpha+bet : -5.3426 Fermi energy: -0.4448906021 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.5920 1.00000 2 -20.7098 1.00000 3 -20.1105 1.00000 4 -18.4399 1.00000 5 -11.8212 1.00000 6 -10.0698 1.00000 7 -8.8261 1.00000 8 -8.6997 1.00000 9 -8.2384 1.00000 10 -8.2339 1.00000 11 -8.2328 1.00000 12 -8.2303 1.00000 13 -8.2255 1.00000 14 -8.2215 1.00000 15 -7.9958 1.00000 16 -7.5924 1.00000 17 -7.5434 1.00000 18 -7.3011 1.00000 19 -7.2985 1.00000 20 -7.2977 1.00000 21 -7.1685 1.00000 22 -7.1554 1.00000 23 -7.1551 1.00000 24 -7.1505 1.00000 25 -7.1477 1.00000 26 -7.1415 1.00000 27 -7.1402 1.00000 28 -7.1378 1.00000 29 -7.1365 1.00000 30 -6.7087 1.00000 31 -6.6958 1.00000 32 -6.6931 1.00000 33 -6.6502 1.00000 34 -6.4986 1.00000 35 -6.3931 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1.00000 239 -2.4796 1.00000 240 -2.4443 1.00000 241 -2.3815 1.00000 242 -2.3813 1.00000 243 -2.3794 1.00000 244 -2.3705 1.00000 245 -2.2786 1.00000 246 -2.2336 1.00000 247 -2.1183 1.00000 248 -2.1015 1.00000 249 -2.1006 1.00000 250 -2.0920 1.00000 251 -2.0917 1.00000 252 -2.0893 1.00000 253 -2.0466 1.00000 254 -2.0263 1.00000 255 -2.0130 1.00000 256 -2.0033 1.00000 257 -2.0004 1.00000 258 -1.9985 1.00000 259 -1.9954 1.00000 260 -1.9897 1.00000 261 -1.9682 1.00000 262 -1.9667 1.00000 263 -1.9657 1.00000 264 -1.9611 1.00000 265 -1.9586 1.00000 266 -1.9273 1.00000 267 -1.8146 1.00000 268 -1.7955 1.00000 269 -1.7941 1.00000 270 -1.7843 1.00000 271 -1.7820 1.00000 272 -1.7763 1.00000 273 -1.7431 1.00000 274 -1.7277 1.00000 275 -1.7183 1.00000 276 -1.7091 1.00000 277 -1.7042 1.00000 278 -1.6745 1.00000 279 -1.6695 1.00000 280 -1.6639 1.00000 281 -1.6613 1.00000 282 -1.6574 1.00000 283 -1.6553 1.00000 284 -1.6484 1.00000 285 -1.6348 1.00000 286 -1.5217 1.00000 287 -1.5199 1.00000 288 -1.5148 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0.527E+01 -.189E+02 -.474E+01 0.299E+01 -.109E+01 ----------------------------------------------------------------------------------------------- -.193E+02 -.323E+02 -.118E+03 0.313E-12 0.128E-12 0.136E-11 0.272E+02 0.277E+02 -.778E+00 -.810E+01 0.476E+01 0.118E+03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00924 6.36728 0.04203 0.004135 0.006085 -0.176398 9.62340 8.76746 0.04167 0.001654 0.002652 -0.197126 8.23770 6.36716 0.04225 0.006557 0.003148 -0.162236 6.85180 8.76771 0.04163 0.008706 0.015568 -0.197535 12.39501 3.96658 0.04210 -0.001572 -0.005090 -0.172262 11.00926 1.56637 0.04177 -0.000258 0.003356 -0.212036 9.62354 3.96673 0.04168 0.005068 -0.002241 -0.196607 2.69388 1.56633 0.04184 -0.009737 -0.003483 -0.196102 15.16687 8.76774 0.04217 0.002262 0.010790 -0.166948 13.78088 6.36725 0.04198 -0.005001 0.006469 -0.182618 12.39499 8.76750 0.04198 -0.003381 0.002793 -0.183224 5.46580 6.36716 0.04206 -0.000181 -0.001287 -0.174018 8.23771 1.56620 0.04181 0.011662 -0.004782 -0.190008 6.85187 3.96670 0.04223 0.006163 0.002704 -0.169370 5.46591 1.56629 0.04217 0.003006 -0.003152 -0.173092 4.07992 3.96669 0.04197 0.005809 0.003224 -0.175438 12.39511 7.16677 2.31427 0.001601 -0.018846 0.134352 11.00933 4.76662 2.31402 0.004279 0.001462 0.132541 9.62344 7.16711 2.31493 0.002773 -0.005939 0.160067 13.78219 4.76680 2.31562 0.044469 0.003786 0.178538 11.00902 9.56732 2.31439 -0.009455 -0.010728 0.134158 4.08029 2.36707 2.31526 0.022878 0.024512 0.177965 8.23786 9.56740 2.31363 0.026408 -0.013902 0.109757 12.39636 2.36718 2.31539 0.046997 0.014358 0.202319 8.23689 4.76695 2.31483 -0.023334 0.011328 0.154159 6.85133 7.16656 2.31501 -0.008393 -0.032515 0.163844 5.46516 4.76680 2.31636 -0.012212 0.000688 0.206728 15.16705 7.16564 2.31528 0.008729 -0.057435 0.166839 9.62329 2.36640 2.31405 0.000898 -0.002197 0.135558 13.78103 9.56732 2.31433 0.000008 -0.015483 0.145543 6.85069 2.36684 2.31509 -0.036362 0.010149 0.161575 16.55266 9.56633 2.31485 0.008873 -0.044416 0.172321 5.46451 3.16285 4.58117 0.017538 -0.000433 0.012447 4.08297 5.55927 4.58378 -0.032333 0.016447 -0.108359 2.69977 3.16303 4.57913 0.054520 -0.003252 0.127421 12.39337 5.55839 4.56648 -0.002191 0.000231 0.047780 6.85459 0.76147 4.56667 0.013901 0.006094 0.074301 11.00900 7.95980 4.56815 -0.001445 0.004376 0.054742 4.07883 0.75837 4.56690 0.007258 -0.008028 0.046571 13.78112 7.96216 4.56514 0.004022 0.005944 0.050311 9.62233 5.55735 4.56954 0.004680 -0.027912 0.070909 8.23931 3.16046 4.56558 0.022258 -0.017029 0.035733 6.85024 5.56215 4.57985 0.028780 -0.052552 0.006776 11.00931 3.15787 4.56718 -0.011274 0.017038 0.088065 8.23629 7.96103 4.56762 0.008601 0.026065 0.033359 1.30535 0.76072 4.56431 0.001547 0.002568 0.062520 5.46457 7.95827 4.57350 0.021420 -0.025080 0.099859 9.62427 0.76198 4.56835 -0.020000 0.003715 0.083943 6.87217 3.94069 6.86872 0.043302 -0.069793 0.065117 5.46754 1.53600 6.86581 -0.020155 0.038004 0.009646 4.06949 3.94070 6.88901 -0.044883 0.118955 -0.089436 8.23955 1.54840 6.88070 0.009802 0.081611 0.232302 5.46826 6.37001 6.87573 0.069424 0.038479 -0.243165 15.16021 8.76306 6.86728 0.026191 -0.034921 0.038036 13.76079 6.36270 6.85905 -0.024395 0.031156 -0.119536 12.39179 8.75307 6.87107 0.000089 0.002490 -0.017598 2.68849 1.54007 6.86674 0.011233 0.014931 0.020913 12.38329 3.95120 6.86893 0.025803 -0.000424 0.012165 11.00960 1.55106 6.87395 0.004646 -0.008029 -0.029095 9.62949 3.95016 6.88324 -0.077914 -0.019350 0.172440 9.62356 8.74907 6.87209 0.006179 -0.001639 -0.005684 8.25244 6.35670 6.87937 -0.022679 0.050560 -0.116310 6.85759 8.75831 6.86925 -0.011129 -0.017256 0.013350 11.00716 6.35287 6.87465 -0.004482 -0.000230 -0.016999 8.15083 3.30773 9.30476 0.398781 1.346941 -0.207490 7.95532 5.38742 9.05951 3.246425 3.157666 -3.896558 5.55801 4.72742 9.43617 -0.822290 0.091401 -0.125385 4.78634 6.03435 9.40589 -0.726895 -1.759858 -0.575069 7.60032 4.94350 9.75988 -3.317443 -3.498025 0.374130 4.64960 5.05153 9.10940 1.334977 1.603663 0.980878 8.94792 3.69236 10.95461 -0.171652 -2.012062 0.413050 6.16300 5.08421 11.24545 1.656032 -2.128160 2.073485 7.64091 4.33028 11.36451 -1.819295 3.124121 0.639187 ----------------------------------------------------------------------------------- total drift: -0.168332 0.105854 -0.062317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -447.9672214706 eV energy without entropy= -447.9673398174 energy(sigma->0) = -447.96726092 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.377 0.217 7.207 7.800 2 0.377 0.217 7.209 7.802 3 0.376 0.217 7.208 7.801 4 0.376 0.217 7.209 7.802 5 0.376 0.217 7.209 7.802 6 0.377 0.216 7.212 7.805 7 0.376 0.217 7.210 7.803 8 0.376 0.217 7.212 7.805 9 0.376 0.217 7.209 7.802 10 0.376 0.217 7.209 7.802 11 0.377 0.217 7.207 7.801 12 0.377 0.217 7.208 7.801 13 0.376 0.217 7.211 7.804 14 0.376 0.217 7.209 7.802 15 0.376 0.217 7.210 7.803 16 0.377 0.217 7.209 7.802 17 0.367 0.277 7.205 7.849 18 0.367 0.276 7.203 7.846 19 0.367 0.276 7.205 7.848 20 0.366 0.275 7.208 7.849 21 0.367 0.276 7.206 7.849 22 0.366 0.276 7.207 7.848 23 0.367 0.277 7.202 7.845 24 0.367 0.277 7.208 7.851 25 0.366 0.276 7.205 7.847 26 0.367 0.276 7.205 7.847 27 0.366 0.275 7.206 7.847 28 0.366 0.276 7.207 7.849 29 0.367 0.277 7.203 7.847 30 0.367 0.277 7.203 7.847 31 0.366 0.276 7.207 7.849 32 0.367 0.277 7.205 7.848 33 0.365 0.273 7.202 7.839 34 0.365 0.271 7.206 7.842 35 0.365 0.274 7.198 7.837 36 0.365 0.273 7.203 7.842 37 0.365 0.273 7.202 7.840 38 0.365 0.272 7.203 7.840 39 0.365 0.273 7.200 7.838 40 0.366 0.273 7.203 7.842 41 0.365 0.272 7.202 7.840 42 0.366 0.272 7.205 7.844 43 0.365 0.272 7.202 7.840 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.366 0.273 7.199 7.838 47 0.366 0.274 7.196 7.837 48 0.366 0.273 7.200 7.839 49 0.367 0.214 7.219 7.800 50 0.375 0.213 7.209 7.797 51 0.355 0.212 7.213 7.780 52 0.372 0.216 7.202 7.790 53 0.363 0.213 7.221 7.797 54 0.375 0.214 7.207 7.797 55 0.374 0.211 7.217 7.802 56 0.376 0.215 7.206 7.797 57 0.375 0.214 7.208 7.797 58 0.375 0.213 7.209 7.796 59 0.375 0.213 7.206 7.794 60 0.371 0.216 7.201 7.788 61 0.376 0.215 7.204 7.796 62 0.379 0.218 7.214 7.811 63 0.375 0.214 7.206 7.795 64 0.376 0.215 7.206 7.797 65 0.618 0.086 0.029 0.733 66 1.241 0.812 0.421 2.474 67 1.104 0.625 0.328 2.057 68 1.091 0.544 0.303 1.939 69 0.149 0.639 0.000 0.788 70 0.150 0.628 0.000 0.778 71 0.157 0.616 0.000 0.773 72 0.158 0.574 0.000 0.732 73 0.530 0.632 0.096 1.258 -------------------------------------------------- tot 28.89 20.84 462.37 512.10 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.004 -0.004 2 0.000 0.000 -0.001 -0.001 3 -0.000 0.000 0.000 0.000 4 -0.000 0.000 -0.002 -0.002 5 -0.000 0.000 -0.006 -0.006 6 0.000 0.000 0.001 0.001 7 0.000 0.000 0.000 0.000 8 0.000 0.000 -0.001 -0.001 9 -0.000 0.000 -0.008 -0.008 10 0.000 0.000 -0.000 0.000 11 0.000 0.000 -0.003 -0.003 12 0.000 0.000 0.000 0.001 13 -0.000 0.000 -0.001 -0.001 14 0.000 0.000 0.002 0.002 15 -0.000 0.000 0.001 0.001 16 0.000 0.000 0.001 0.001 17 0.000 0.000 0.003 0.003 18 0.000 0.000 0.002 0.002 19 -0.000 0.000 0.001 0.001 20 0.000 0.000 -0.003 -0.003 21 -0.000 0.000 0.000 0.000 22 -0.000 0.000 -0.001 -0.001 23 -0.000 0.000 -0.006 -0.006 24 -0.000 0.000 -0.015 -0.015 25 -0.000 -0.000 0.004 0.004 26 -0.000 0.000 0.002 0.002 27 -0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.004 -0.004 29 -0.000 0.000 -0.002 -0.002 30 0.000 0.000 0.001 0.001 31 -0.000 -0.000 0.004 0.004 32 0.000 0.000 -0.012 -0.012 33 0.000 0.000 -0.001 -0.001 34 0.000 -0.000 -0.008 -0.008 35 0.000 0.000 -0.014 -0.014 36 0.000 -0.000 0.001 0.001 37 -0.000 0.000 -0.001 -0.001 38 0.000 -0.000 0.005 0.005 39 0.000 0.000 0.004 0.004 40 0.000 -0.000 -0.000 -0.000 41 0.000 0.000 0.002 0.002 42 0.000 -0.000 0.004 0.005 43 0.000 0.000 0.001 0.001 44 -0.000 0.000 -0.010 -0.010 45 0.000 0.000 0.002 0.002 46 0.000 0.000 -0.014 -0.014 47 -0.000 0.000 -0.010 -0.010 48 -0.000 0.000 -0.003 -0.003 49 -0.001 -0.000 -0.001 -0.002 50 -0.000 -0.000 0.002 0.002 51 -0.001 0.000 -0.028 -0.028 52 -0.001 -0.000 -0.000 -0.002 53 -0.001 0.000 -0.014 -0.014 54 0.000 -0.000 0.001 0.001 55 -0.000 0.000 0.000 0.000 56 -0.000 -0.000 0.002 0.002 57 -0.000 -0.000 -0.004 -0.004 58 0.000 -0.000 -0.002 -0.002 59 0.000 -0.000 0.003 0.003 60 -0.001 -0.000 -0.004 -0.005 61 0.000 -0.000 0.003 0.003 62 -0.000 -0.000 0.002 0.002 63 -0.000 -0.000 -0.003 -0.003 64 -0.000 -0.000 0.002 0.002 65 0.050 0.000 -0.000 0.051 66 -0.001 -0.003 -0.002 -0.006 67 0.001 -0.000 -0.002 -0.002 68 0.000 -0.001 -0.001 -0.001 69 -0.000 -0.003 -0.000 -0.004 70 -0.000 -0.004 0.000 -0.004 71 0.000 -0.002 -0.000 -0.002 72 -0.000 -0.022 0.000 -0.022 73 -0.003 0.001 -0.001 -0.003 -------------------------------------------------- tot 0.04 -0.03 -0.14 -0.13 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): 13574.250 User time (sec): 11118.633 System time (sec): 2455.617 Elapsed time (sec): 13603.833 Maximum memory used (kb): 219812. Average memory used (kb): N/A Minor page faults: 922274 Major page faults: 5 Voluntary context switches: 5925