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 2024.09.29 06:06:19 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- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80 20 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80 22 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77 20 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77 35 2.78 16 2.79 5 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.77 39 2.77 20 2.77 24 2.77 23 2.77 21 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 27 2.77 32 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78 24 2.78 6 2.79 13 2.80 7 2.80 30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.77 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 43 2.77 39 2.77 42 2.77 34 2.77 35 2.77 27 2.79 51 2.80 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78 47 2.78 43 2.78 55 2.80 51 2.81 35 0.079 0.329 0.158- 22 2.77 39 2.77 34 2.77 44 2.77 24 2.77 46 2.77 36 2.77 33 2.77 51 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77 48 2.77 52 2.80 56 2.80 50 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 45 2.77 40 2.77 39 2.77 19 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77 23 2.78 61 2.80 50 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78 55 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 25 2.77 37 2.77 33 2.77 44 2.77 41 2.77 43 2.78 49 2.79 60 2.79 52 2.82 43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78 45 2.78 53 2.78 62 2.79 49 2.80 44 0.830 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 35 2.77 24 2.77 39 2.77 47 2.77 48 2.77 23 2.78 63 2.80 57 2.80 59 2.80 47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 45 2.77 28 2.77 46 2.77 40 2.77 26 2.77 43 2.78 34 2.78 63 2.81 54 2.82 48 0.828 0.079 0.158- 44 2.77 47 2.77 42 2.77 32 2.77 40 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80 34 2.81 52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 68 2.77 34 2.78 43 2.78 49 2.79 55 2.79 62 2.79 51 2.79 54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 64 2.77 52 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.79 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.23 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.162 0.913 0.237- 57 2.76 62 2.76 53 2.76 59 2.76 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.538 0.407 0.319- 69 0.98 66 1.54 66 0.453 0.559 0.302- 69 1.00 65 1.54 62 2.23 49 2.72 67 0.250 0.504 0.327- 70 0.98 68 1.54 68 0.105 0.634 0.326- 70 0.98 67 1.54 53 2.77 69 0.442 0.482 0.316- 65 0.98 66 1.00 70 0.152 0.533 0.322- 68 0.98 67 0.98 71 0.597 0.384 0.383- 72 0.335 0.514 0.398- 73 0.475 0.406 0.409- 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660953970 0.663105420 0.000611100 0.411154180 0.913042800 0.000461560 0.411090070 0.663131630 0.000491700 0.160869200 0.913165390 0.000678040 0.911037150 0.412910150 0.000654330 0.911307560 0.162745500 0.000954130 0.661226260 0.412878280 0.000627300 0.161190180 0.163166560 0.000795100 0.910934670 0.913048750 0.000829250 0.910679410 0.663176560 0.000489850 0.660990950 0.912896210 0.000695710 0.160858930 0.663114420 0.000378900 0.661198740 0.162635240 0.000826070 0.411248100 0.412773560 0.000526330 0.411145060 0.162848650 0.000948690 0.161104610 0.412816550 0.000620100 0.744580340 0.745942420 0.079766170 0.745022430 0.495720400 0.079591220 0.494666420 0.746317410 0.079529550 0.994705190 0.495951110 0.079511340 0.494787430 0.995886990 0.079924340 0.245157770 0.246472150 0.080157690 0.244694320 0.996679420 0.079554220 0.995361450 0.246008720 0.079955730 0.494867660 0.495854110 0.079306740 0.244463080 0.746128240 0.079303310 0.244765210 0.495825650 0.079344470 0.994561550 0.745834360 0.079525160 0.745003620 0.245603850 0.079749130 0.744501550 0.995931910 0.079978460 0.494669370 0.245995320 0.079898410 0.994817540 0.995822520 0.080073220 0.328641800 0.329266730 0.157836540 0.077945710 0.578841960 0.156735500 0.078622670 0.328973290 0.157804500 0.828169940 0.578491520 0.157275540 0.578051530 0.079059850 0.157860740 0.578041120 0.829217330 0.157609840 0.328016880 0.079522840 0.157779100 0.827893330 0.829619630 0.157425750 0.578958010 0.578914380 0.156820660 0.579064750 0.328578230 0.157037090 0.328535500 0.579300550 0.156383460 0.829592920 0.327807460 0.157284650 0.327023100 0.831200270 0.156679810 0.078187170 0.079397640 0.157802430 0.077915890 0.829568490 0.157304960 0.828392530 0.078966580 0.157823980 0.411699720 0.411989550 0.235344010 0.411667720 0.161207330 0.237129910 0.159544570 0.412742880 0.236308510 0.662007950 0.161716270 0.236800610 0.160950770 0.663925800 0.234602750 0.911135110 0.912451840 0.237022080 0.909701510 0.663248250 0.235609500 0.661300550 0.912412940 0.237001520 0.161377570 0.161788670 0.237117850 0.911172090 0.412094990 0.236719220 0.911706910 0.161842790 0.237114010 0.663837750 0.411901170 0.235377210 0.411367920 0.912973160 0.236757430 0.411979630 0.665645580 0.234286410 0.161510840 0.912913940 0.236736530 0.661635040 0.662592240 0.236654720 0.538181910 0.407339820 0.319400260 0.452630170 0.558998600 0.302495750 0.250448740 0.503551910 0.326774810 0.104674520 0.634423210 0.325514480 0.442034760 0.482457740 0.316166010 0.152133100 0.533450500 0.321877390 0.597156060 0.383891650 0.382653530 0.334864270 0.514467610 0.397857460 0.474778100 0.406133960 0.409237550 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 11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000 5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000 0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550 length of vectors 11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66095397 0.66310542 0.00061110 0.41115418 0.91304280 0.00046156 0.41109007 0.66313163 0.00049170 0.16086920 0.91316539 0.00067804 0.91103715 0.41291015 0.00065433 0.91130756 0.16274550 0.00095413 0.66122626 0.41287828 0.00062730 0.16119018 0.16316656 0.00079510 0.91093467 0.91304875 0.00082925 0.91067941 0.66317656 0.00048985 0.66099095 0.91289621 0.00069571 0.16085893 0.66311442 0.00037890 0.66119874 0.16263524 0.00082607 0.41124810 0.41277356 0.00052633 0.41114506 0.16284865 0.00094869 0.16110461 0.41281655 0.00062010 0.74458034 0.74594242 0.07976617 0.74502243 0.49572040 0.07959122 0.49466642 0.74631741 0.07952955 0.99470519 0.49595111 0.07951134 0.49478743 0.99588699 0.07992434 0.24515777 0.24647215 0.08015769 0.24469432 0.99667942 0.07955422 0.99536145 0.24600872 0.07995573 0.49486766 0.49585411 0.07930674 0.24446308 0.74612824 0.07930331 0.24476521 0.49582565 0.07934447 0.99456155 0.74583436 0.07952516 0.74500362 0.24560385 0.07974913 0.74450155 0.99593191 0.07997846 0.49466937 0.24599532 0.07989841 0.99481754 0.99582252 0.08007322 0.32864180 0.32926673 0.15783654 0.07794571 0.57884196 0.15673550 0.07862267 0.32897329 0.15780450 0.82816994 0.57849152 0.15727554 0.57805153 0.07905985 0.15786074 0.57804112 0.82921733 0.15760984 0.32801688 0.07952284 0.15777910 0.82789333 0.82961963 0.15742575 0.57895801 0.57891438 0.15682066 0.57906475 0.32857823 0.15703709 0.32853550 0.57930055 0.15638346 0.82959292 0.32780746 0.15728465 0.32702310 0.83120027 0.15667981 0.07818717 0.07939764 0.15780243 0.07791589 0.82956849 0.15730496 0.82839253 0.07896658 0.15782398 0.41169972 0.41198955 0.23534401 0.41166772 0.16120733 0.23712991 0.15954457 0.41274288 0.23630851 0.66200795 0.16171627 0.23680061 0.16095077 0.66392580 0.23460275 0.91113511 0.91245184 0.23702208 0.90970151 0.66324825 0.23560950 0.66130055 0.91241294 0.23700152 0.16137757 0.16178867 0.23711785 0.91117209 0.41209499 0.23671922 0.91170691 0.16184279 0.23711401 0.66383775 0.41190117 0.23537721 0.41136792 0.91297316 0.23675743 0.41197963 0.66564558 0.23428641 0.16151084 0.91291394 0.23673653 0.66163504 0.66259224 0.23665472 0.53818191 0.40733982 0.31940026 0.45263017 0.55899860 0.30249575 0.25044874 0.50355191 0.32677481 0.10467452 0.63442321 0.32551448 0.44203476 0.48245774 0.31616601 0.15213310 0.53345050 0.32187739 0.59715606 0.38389165 0.38265353 0.33486427 0.51446761 0.39785746 0.47477810 0.40613396 0.40923755 position of ions in cartesian coordinates (Angst): 11.00382132 6.36683089 0.01775393 9.61983143 8.76661377 0.01340943 8.23375074 6.36708255 0.01428507 6.84562666 8.76779082 0.01969870 12.38952352 3.96457188 0.01900986 11.00574647 1.56260686 0.02771978 9.61971870 3.96426588 0.01822458 2.69160483 1.56664968 0.02309957 15.16088032 8.76667090 0.02409171 13.77289645 6.36751395 0.01423132 12.38893390 8.76520628 0.02021205 5.45936792 6.36691731 0.01100796 8.23220398 1.56154819 0.02399933 6.84765553 3.96326040 0.01529116 5.46106707 1.56359726 0.02756173 4.07457819 3.96367317 0.01801540 12.39018116 7.16219337 2.31739961 11.00798948 4.75967751 2.31231689 9.62148947 7.16579385 2.31052522 13.77747600 4.76189268 2.30999618 11.00630741 9.56204528 2.32199483 4.08434535 2.36651134 2.32877421 8.23794311 9.56965383 2.31124195 12.39920892 2.36206170 2.32290678 8.23528998 4.76096134 2.30405206 6.84646161 7.16397753 2.30395241 5.46227157 4.76068808 2.30514820 15.16109861 7.16115583 2.31039768 9.62127252 2.35817433 2.31690455 13.77511169 9.56247659 2.32356714 6.84801202 2.36193304 2.32124150 16.54973344 9.56142627 2.32632015 5.46889193 3.16146653 4.58553213 4.07295730 5.55777221 4.55354426 2.69532838 3.15864905 4.58460129 12.38867505 5.55440744 4.56923373 6.84706331 0.75909604 4.58623520 11.00540786 7.96176046 4.57894595 4.07752091 0.76354145 4.58386336 13.77772426 7.96562316 4.57359769 9.62803161 5.55846755 4.55601837 8.24148927 3.15485587 4.56230618 6.85376321 5.56217538 4.54331665 11.01479711 3.14745529 4.56949840 8.23338871 7.98079973 4.55192634 1.30699006 0.76233934 4.58454115 5.46251650 7.96513214 4.57008845 9.62205170 0.75820050 4.58516723 6.84831648 3.95573270 6.83731106 5.45776317 1.54783806 6.88919576 4.05687380 3.96296583 6.86533211 8.23608134 1.55272467 6.87962880 5.46488398 6.37470780 6.81577566 15.15979364 8.76093965 6.88606304 13.76245199 6.36820228 6.84502418 12.38968742 8.76056615 6.88546572 2.68604414 1.55341982 6.88884539 12.38650079 3.95674509 6.87726422 11.00516990 1.55393946 6.88873382 9.64325547 3.95488412 6.83827560 9.62181510 8.76594512 6.87837432 8.25754916 6.39122033 6.80658522 6.85134656 8.76537652 6.87776712 11.00852748 6.36190358 6.87539034 8.22483622 3.91108815 9.27934783 8.11704547 5.36724546 8.78823105 5.56811442 4.83487204 9.49359629 4.67740876 6.09143761 9.45698067 7.57527485 4.63233560 9.18538507 4.64384015 5.12194445 9.35131443 8.74869294 3.68594969 11.11700787 6.56453152 4.93967954 11.55871870 7.51519995 3.89951004 11.88933776 -------------------------------------------------------------------------------------------------------- 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 4615 (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) : 0.4223968E+04 (-0.2538374E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.236410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741344 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403237.12336910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60714748 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00072277 eigenvalues EBANDS = 2467.84996053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4223.96794647 eV energy without entropy = 4223.96722370 energy(sigma->0) = 4223.96770555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4327787E+04 (-0.3926250E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.236410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741344 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403237.12336910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60714748 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00617597 eigenvalues EBANDS = -1859.93028610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.81919890 eV energy without entropy = -103.81302293 energy(sigma->0) = -103.81714024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3233103E+03 (-0.3019243E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.236410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741344 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403237.12336910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60714748 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01008428 eigenvalues EBANDS = -2183.25686790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.12952045 eV energy without entropy = -427.13960472 energy(sigma->0) = -427.13288187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10736 total energy-change (2. order) :-0.8519781E+01 (-0.8418236E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.236410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741344 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403237.12336910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60714748 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01130725 eigenvalues EBANDS = -2191.77787158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.64930115 eV energy without entropy = -435.66060840 energy(sigma->0) = -435.65307023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.3001131E+00 (-0.2993409E+00) number of electron 674.0000009 magnetization 69.8724764 augmentation part 188.3336544 magnetization 53.6231999 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14408.236410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99262E+01 rms(broyden)= 0.99258E+01 rms(prec ) = 0.10003E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65741344 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403237.12336910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.60714748 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01133273 eigenvalues EBANDS = -2192.07801016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.94941426 eV energy without entropy = -435.96074699 energy(sigma->0) = -435.95319184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4644545E+02 (-0.1116300E+02) number of electron 674.0000009 magnetization 67.2359388 augmentation part 199.3928814 magnetization 50.5065624 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.841076 electrons x Angstroem Tr[quadrupol] -14395.123870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020695 eV added-field ion interaction 9.582327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73309E+01 rms(broyden)= 0.73302E+01 rms(prec ) = 0.78875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8892 0.8892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.21391357 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402398.37074623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06264199 PAW double counting = 52053.09931814 -50345.06225722 entropy T*S EENTRO = 0.00906002 eigenvalues EBANDS = -2908.58004252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.50396462 eV energy without entropy = -389.51302464 energy(sigma->0) = -389.50698463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11341 total energy-change (2. order) :-0.4232618E+03 (-0.4464970E+02) number of electron 674.0000008 magnetization 65.7501471 augmentation part 181.1881389 magnetization 46.3425265 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.567719 electrons x Angstroem Tr[quadrupol] -14401.293988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.261906 eV added-field ion interaction -349.162940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15073E+02 rms(broyden)= 0.15073E+02 rms(prec ) = 0.20405E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5931 1.0439 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1003.22743531 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403199.94102684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.65888828 PAW double counting = 55829.46324834 -54153.13777451 entropy T*S EENTRO = 0.01109712 eigenvalues EBANDS = -2131.17177877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -812.76576342 eV energy without entropy = -812.77686054 energy(sigma->0) = -812.76946246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10019 total energy-change (2. order) : 0.3167296E+03 (-0.1140286E+02) number of electron 674.0000009 magnetization 62.8733447 augmentation part 195.7283233 magnetization 50.8000550 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.221776 electrons x Angstroem Tr[quadrupol] -14409.938140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.144410 eV added-field ion interaction 98.230623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91229E+01 rms(broyden)= 0.91226E+01 rms(prec ) = 0.10240E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6185 1.3770 0.3205 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1451.73849447 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402943.64440810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.40823333 PAW double counting = 57738.84846317 -56086.76156422 entropy T*S EENTRO = -0.00808668 eigenvalues EBANDS = -2494.74141230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.03613269 eV energy without entropy = -496.02804600 energy(sigma->0) = -496.03343713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) : 0.7420336E+02 (-0.6575322E+01) number of electron 674.0000009 magnetization 60.0764777 augmentation part 199.8394459 magnetization 50.2848840 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.441558 electrons x Angstroem Tr[quadrupol] -14387.550764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005704 eV added-field ion interaction -15.570150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59458E+01 rms(broyden)= 0.59455E+01 rms(prec ) = 0.80708E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 1.6902 0.6788 0.3662 0.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.07642730 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402317.34526917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.92888183 PAW double counting = 60559.45650664 -58937.97130636 entropy T*S EENTRO = -0.01658747 eigenvalues EBANDS = -2907.08557301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -421.83277261 eV energy without entropy = -421.81618514 energy(sigma->0) = -421.82724345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.3938936E+02 (-0.3891255E+01) number of electron 674.0000009 magnetization 58.1405590 augmentation part 200.1241348 magnetization 43.2606727 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -2.219302 electrons x Angstroem Tr[quadrupol] -14415.093928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.144089 eV added-field ion interaction -104.742800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37671E+01 rms(broyden)= 0.37670E+01 rms(prec ) = 0.54090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 1.8237 0.6275 0.6275 0.3493 0.1217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1248.76539257 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402985.15906821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.13218722 PAW double counting = 61115.36055459 -59487.52556855 entropy T*S EENTRO = -0.00797723 eigenvalues EBANDS = -2121.13307741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44340938 eV energy without entropy = -382.43543215 energy(sigma->0) = -382.44075031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.4789055E+01 (-0.2299841E+01) number of electron 674.0000009 magnetization 56.3413568 augmentation part 200.1626248 magnetization 40.0786922 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.565478 electrons x Angstroem Tr[quadrupol] -14428.063740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009355 eV added-field ion interaction -28.375602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45625E+01 rms(broyden)= 0.45621E+01 rms(prec ) = 0.58749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6817 2.1204 0.6806 0.4659 0.4659 0.1226 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.26732485 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403192.68594702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.67450504 PAW double counting = 61630.48350721 -60004.56485255 entropy T*S EENTRO = -0.01875899 eigenvalues EBANDS = -1993.51239048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.23246430 eV energy without entropy = -387.21370531 energy(sigma->0) = -387.22621130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10013 total energy-change (2. order) : 0.1035804E+02 (-0.6593047E+00) number of electron 674.0000010 magnetization 55.4860381 augmentation part 200.3327452 magnetization 39.5007707 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.067121 electrons x Angstroem Tr[quadrupol] -14422.751844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction -3.167848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31121E+01 rms(broyden)= 0.31120E+01 rms(prec ) = 0.39950E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6561 2.0368 0.5824 0.5824 0.5032 0.5032 0.1222 0.2627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.48430211 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403072.40345263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17665877 PAW double counting = 62362.59665868 -60745.28427606 entropy T*S EENTRO = 0.00128376 eigenvalues EBANDS = -2118.56974462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.87442234 eV energy without entropy = -376.87570610 energy(sigma->0) = -376.87485026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.3367038E+01 (-0.3662649E+00) number of electron 674.0000010 magnetization 54.7316055 augmentation part 201.0898077 magnetization 38.7902091 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.319025 electrons x Angstroem Tr[quadrupol] -14414.251108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002977 eV added-field ion interaction 15.056777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22460E+01 rms(broyden)= 0.22460E+01 rms(prec ) = 0.29011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6208 2.0544 0.6034 0.6034 0.5626 0.1223 0.3881 0.3881 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.70608058 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402865.80412203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96611800 PAW double counting = 62094.81968342 -60476.58542117 entropy T*S EENTRO = -0.00118657 eigenvalues EBANDS = -2339.73268394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.50738406 eV energy without entropy = -373.50619749 energy(sigma->0) = -373.50698853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) : 0.2316451E+00 (-0.1584184E+00) number of electron 674.0000009 magnetization 53.1870999 augmentation part 201.1472874 magnetization 37.4713307 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.418950 electrons x Angstroem Tr[quadrupol] -14409.810600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005135 eV added-field ion interaction 17.272897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13937E+01 rms(broyden)= 0.13936E+01 rms(prec ) = 0.16028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6220 2.0930 0.7431 0.7431 0.5527 0.4361 0.4361 0.1223 0.2625 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.92004400 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402776.41419714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.48436424 PAW double counting = 62120.35624057 -60502.48458275 entropy T*S EENTRO = -0.01661733 eigenvalues EBANDS = -2428.24513822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.27573898 eV energy without entropy = -373.25912165 energy(sigma->0) = -373.27019987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.4464505E+01 (-0.1205192E+00) number of electron 674.0000009 magnetization 51.1582360 augmentation part 201.1636689 magnetization 35.6065313 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.533867 electrons x Angstroem Tr[quadrupol] -14405.046085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008338 eV added-field ion interaction 17.232265 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12600E+01 rms(broyden)= 0.12599E+01 rms(prec ) = 0.13768E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6360 2.0645 0.8157 0.8157 0.6299 0.6299 0.4128 0.4128 0.1223 0.2476 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.87620844 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402700.93929813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.61444473 PAW double counting = 62285.47354586 -60668.67767804 entropy T*S EENTRO = -0.00745502 eigenvalues EBANDS = -2503.20415915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.74024366 eV energy without entropy = -377.73278864 energy(sigma->0) = -377.73775866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10541 total energy-change (2. order) :-0.4827305E+01 (-0.1356756E+00) number of electron 674.0000009 magnetization 48.7102641 augmentation part 200.8553986 magnetization 33.2508816 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.490800 electrons x Angstroem Tr[quadrupol] -14405.079370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007047 eV added-field ion interaction 14.377785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12000E+01 rms(broyden)= 0.12000E+01 rms(prec ) = 0.13781E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6700 1.9358 1.0887 1.0887 0.7437 0.7437 0.4251 0.4251 0.1223 0.3374 0.2667 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.02301963 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402727.00732073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.53494552 PAW double counting = 62304.33188008 -60685.79307120 entropy T*S EENTRO = -0.00829050 eigenvalues EBANDS = -2477.77285879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56754835 eV energy without entropy = -382.55925785 energy(sigma->0) = -382.56478485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.4964793E+01 (-0.2062627E+00) number of electron 674.0000009 magnetization 46.2452286 augmentation part 200.3969923 magnetization 31.3396205 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.353712 electrons x Angstroem Tr[quadrupol] -14407.213464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003660 eV added-field ion interaction 9.306515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90066E+00 rms(broyden)= 0.90063E+00 rms(prec ) = 0.95946E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 1.7478 1.7478 1.0599 0.7197 0.7197 0.6380 0.3837 0.3837 0.1223 0.2701 0.2314 0.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.95513609 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402798.08340964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.08628107 PAW double counting = 62218.63851874 -60597.21598824 entropy T*S EENTRO = -0.00402902 eigenvalues EBANDS = -2406.03299777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.53234113 eV energy without entropy = -387.52831211 energy(sigma->0) = -387.53099812 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10658 total energy-change (2. order) :-0.3570041E+01 (-0.1036189E+00) number of electron 674.0000009 magnetization 44.1557957 augmentation part 200.3023417 magnetization 29.6638103 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.335432 electrons x Angstroem Tr[quadrupol] -14407.222287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003292 eV added-field ion interaction 15.831140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66288E+00 rms(broyden)= 0.66286E+00 rms(prec ) = 0.72207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6963 2.0239 1.7381 1.1043 0.7078 0.7078 0.7194 0.4229 0.4229 0.3903 0.1223 0.2518 0.2518 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.48013014 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402808.84431327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.62200716 PAW double counting = 62189.31400994 -60567.21931950 entropy T*S EENTRO = -0.00880130 eigenvalues EBANDS = -2403.57024282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10238201 eV energy without entropy = -391.09358071 energy(sigma->0) = -391.09944824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10685 total energy-change (2. order) :-0.2900245E+01 (-0.6648306E-01) number of electron 674.0000009 magnetization 41.2881981 augmentation part 200.3778873 magnetization 27.5833714 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.351189 electrons x Angstroem Tr[quadrupol] -14406.127298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003608 eV added-field ion interaction 20.766062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81571E+00 rms(broyden)= 0.81570E+00 rms(prec ) = 0.99450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7228 2.1091 2.1091 0.9253 0.9253 0.7601 0.7601 0.6001 0.4125 0.4125 0.1223 0.2967 0.2650 0.2319 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.41473537 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402784.03601995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.74387659 PAW double counting = 62176.13185082 -60554.51729235 entropy T*S EENTRO = -0.01280284 eigenvalues EBANDS = -2433.85112259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.00262731 eV energy without entropy = -393.98982446 energy(sigma->0) = -393.99835969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11450 total energy-change (2. order) :-0.3353466E+01 (-0.1054053E+00) number of electron 674.0000009 magnetization 39.0852510 augmentation part 200.4443491 magnetization 26.5083537 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.376862 electrons x Angstroem Tr[quadrupol] -14405.459949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004155 eV added-field ion interaction 21.159720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92317E+00 rms(broyden)= 0.92316E+00 rms(prec ) = 0.11456E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7217 2.2338 2.2338 0.9917 0.9917 0.7664 0.7664 0.5755 0.3989 0.3989 0.3836 0.1223 0.2977 0.2474 0.2295 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.80784691 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402770.57151052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.58832950 PAW double counting = 62085.94107412 -60464.18218110 entropy T*S EENTRO = -0.01286133 eigenvalues EBANDS = -2449.05093836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.35609313 eV energy without entropy = -397.34323181 energy(sigma->0) = -397.35180602 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.1905265E+01 (-0.6265262E-01) number of electron 674.0000009 magnetization 35.8203255 augmentation part 200.4249480 magnetization 24.0448951 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.358299 electrons x Angstroem Tr[quadrupol] -14405.835568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003756 eV added-field ion interaction 20.117459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85001E+00 rms(broyden)= 0.85001E+00 rms(prec ) = 0.10488E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7615 2.4391 2.4391 1.2261 1.2261 0.7079 0.7079 0.6473 0.6473 0.4010 0.4010 0.1223 0.3254 0.2548 0.2441 0.1884 0.2059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.76598522 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402779.23712277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.34675399 PAW double counting = 62008.23169478 -60386.06135164 entropy T*S EENTRO = -0.01564418 eigenvalues EBANDS = -2440.41582163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.26135860 eV energy without entropy = -399.24571441 energy(sigma->0) = -399.25614387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11914 total energy-change (2. order) :-0.2647289E+01 (-0.9547906E-01) number of electron 674.0000009 magnetization 30.8970496 augmentation part 200.3088996 magnetization 20.3617280 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.272093 electrons x Angstroem Tr[quadrupol] -14407.143874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002166 eV added-field ion interaction 15.277243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73583E+00 rms(broyden)= 0.73582E+00 rms(prec ) = 0.88886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8403 3.7503 2.2811 1.4375 1.4375 0.7117 0.7117 0.6869 0.6869 0.4606 0.4087 0.4087 0.1223 0.3027 0.2603 0.2338 0.1892 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.92735881 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402810.50588504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.46185661 PAW double counting = 61928.59948196 -60305.94537191 entropy T*S EENTRO = -0.01786014 eigenvalues EBANDS = -2405.55237515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.90864721 eV energy without entropy = -401.89078708 energy(sigma->0) = -401.90269383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12576 total energy-change (2. order) :-0.3558589E+01 (-0.1438098E+00) number of electron 674.0000009 magnetization 29.0650215 augmentation part 200.1250876 magnetization 20.7420129 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.081120 electrons x Angstroem Tr[quadrupol] -14409.418830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction 4.070598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70263E+00 rms(broyden)= 0.70261E+00 rms(prec ) = 0.82297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8302 4.0168 2.3634 1.4889 1.4889 0.7160 0.7160 0.6590 0.6590 0.5234 0.4058 0.4058 0.1223 0.3089 0.2606 0.2315 0.1981 0.1941 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.72268741 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402860.58890946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.77019344 PAW double counting = 61841.65467866 -60218.66345470 entropy T*S EENTRO = -0.02582191 eigenvalues EBANDS = -2345.46075769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.46723659 eV energy without entropy = -405.44141468 energy(sigma->0) = -405.45862929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11035 total energy-change (2. order) :-0.1094237E+01 (-0.2119494E-01) number of electron 674.0000009 magnetization 28.4254206 augmentation part 200.0679840 magnetization 20.9066508 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.014475 electrons x Angstroem Tr[quadrupol] -14410.482268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.639964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62550E+00 rms(broyden)= 0.62550E+00 rms(prec ) = 0.71904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7928 4.0411 2.3712 1.4952 1.4952 0.7161 0.7161 0.6566 0.6566 0.5125 0.4066 0.4066 0.1223 0.3074 0.2604 0.2324 0.1899 0.1945 0.1415 0.1415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.01231103 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402880.24098118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.87075002 PAW double counting = 61794.07250687 -60170.85834849 entropy T*S EENTRO = -0.02531626 eigenvalues EBANDS = -2321.51654338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.56147374 eV energy without entropy = -406.53615748 energy(sigma->0) = -406.55303499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10468 total energy-change (2. order) :-0.4834644E+00 (-0.4198592E-02) number of electron 674.0000009 magnetization 27.0753086 augmentation part 200.0572069 magnetization 19.8450880 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.047379 electrons x Angstroem Tr[quadrupol] -14410.890019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000066 eV added-field ion interaction -2.094755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60060E+00 rms(broyden)= 0.60060E+00 rms(prec ) = 0.68354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7893 4.1147 2.3684 1.5107 1.5107 0.7138 0.7138 0.6642 0.6642 0.3713 0.3713 0.4704 0.4083 0.4083 0.1223 0.3048 0.2600 0.2333 0.1985 0.1914 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.55746049 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402886.43563248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.44902458 PAW double counting = 61778.74851793 -60155.47449935 entropy T*S EENTRO = -0.02522966 eigenvalues EBANDS = -2313.98872732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.04493818 eV energy without entropy = -407.01970851 energy(sigma->0) = -407.03652829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11323 total energy-change (2. order) :-0.8219744E+00 (-0.8592790E-02) number of electron 674.0000009 magnetization 26.2672247 augmentation part 200.0430446 magnetization 19.7318392 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.110006 electrons x Angstroem Tr[quadrupol] -14411.642686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction -4.863680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58950E+00 rms(broyden)= 0.58950E+00 rms(prec ) = 0.66118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7583 4.0986 2.3697 1.5051 1.5051 0.7149 0.7149 0.6594 0.6594 0.4683 0.4096 0.4096 0.3554 0.3554 0.1223 0.3039 0.2600 0.2336 0.1977 0.1905 0.1858 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.78824788 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402897.24326860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.74065833 PAW double counting = 61757.26749584 -60133.96396140 entropy T*S EENTRO = -0.02304319 eigenvalues EBANDS = -2300.55718911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.86691261 eV energy without entropy = -407.84386943 energy(sigma->0) = -407.85923155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.4116468E+00 (-0.2726590E-02) number of electron 674.0000009 magnetization 27.3005518 augmentation part 200.0021690 magnetization 21.1340311 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.146380 electrons x Angstroem Tr[quadrupol] -14412.045211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000627 eV added-field ion interaction -6.471869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60015E+00 rms(broyden)= 0.60015E+00 rms(prec ) = 0.67468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8193 4.3719 2.2331 1.5484 1.4717 1.4717 0.7286 0.7286 0.6253 0.6253 0.6530 0.6530 0.4066 0.4066 0.4031 0.1223 0.3049 0.2587 0.2308 0.2308 0.1889 0.1937 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.17978594 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402903.00472396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38103271 PAW double counting = 61748.68353576 -60125.39774300 entropy T*S EENTRO = -0.02470450 eigenvalues EBANDS = -2293.21989001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.27855941 eV energy without entropy = -408.25385491 energy(sigma->0) = -408.27032458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) : 0.5503769E+00 (-0.8107273E-02) number of electron 674.0000009 magnetization 27.2621370 augmentation part 199.2632730 magnetization 20.2187157 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.150676 electrons x Angstroem Tr[quadrupol] -14412.231568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000664 eV added-field ion interaction -6.661808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10093E+01 rms(broyden)= 0.10079E+01 rms(prec ) = 0.11884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7836 4.3743 2.2329 1.5453 1.4718 1.4718 0.7286 0.7286 0.6251 0.6251 0.6527 0.6527 0.4066 0.4066 0.4030 0.1223 0.3049 0.2587 0.2307 0.2307 0.1889 0.1937 0.1671 0.0014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.98980929 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402917.03611563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.00151625 PAW double counting = 61778.90922586 -60155.75546152 entropy T*S EENTRO = -0.02478854 eigenvalues EBANDS = -2278.93651581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.72818247 eV energy without entropy = -407.70339393 energy(sigma->0) = -407.71991963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10716 total energy-change (2. order) : 0.1351819E+01 (-0.3674837E-02) number of electron 674.0000009 magnetization 27.7243720 augmentation part 199.2572409 magnetization 20.7086105 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.153787 electrons x Angstroem Tr[quadrupol] -14412.268691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000692 eV added-field ion interaction -6.799352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10106E+01 rms(broyden)= 0.10105E+01 rms(prec ) = 0.11917E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7869 4.2510 2.1829 2.1998 1.4597 1.4597 0.7329 0.7329 0.6788 0.6788 0.6744 0.6744 0.4058 0.4058 0.3964 0.1223 0.3057 0.2584 0.2341 0.2341 0.1889 0.1941 0.1694 0.1232 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.85223762 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402917.82014546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.36044417 PAW double counting = 61778.54591851 -60155.39558138 entropy T*S EENTRO = -0.02524458 eigenvalues EBANDS = -2278.01813976 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.37636323 eV energy without entropy = -406.35111865 energy(sigma->0) = -406.36794837 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) : 0.5021967E+00 (-0.7177807E-03) number of electron 674.0000009 magnetization 29.6731327 augmentation part 199.3832496 magnetization 22.2706151 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.130019 electrons x Angstroem Tr[quadrupol] -14412.024268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000495 eV added-field ion interaction -5.748492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91395E+00 rms(broyden)= 0.91392E+00 rms(prec ) = 0.10699E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 4.8327 3.6922 2.1704 1.4061 1.4061 0.8452 0.8452 0.7305 0.7305 0.6809 0.6809 0.4041 0.4041 0.4021 0.1889 0.1889 0.3066 0.1223 0.2595 0.2595 0.2349 0.1888 0.1947 0.1760 0.1383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.90329465 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402913.60161931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.75193630 PAW double counting = 61787.04759707 -60163.95278875 entropy T*S EENTRO = -0.03039208 eigenvalues EBANDS = -2283.11634207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.87416655 eV energy without entropy = -405.84377447 energy(sigma->0) = -405.86403585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15285 total energy-change (2. order) :-0.5039523E+00 (-0.1744285E-01) number of electron 674.0000009 magnetization 32.6283472 augmentation part 199.2899439 magnetization 23.7558673 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.131977 electrons x Angstroem Tr[quadrupol] -14411.937723 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000510 eV added-field ion interaction -5.835063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95963E+00 rms(broyden)= 0.95960E+00 rms(prec ) = 0.11173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9813 5.7631 5.8614 2.1448 1.3485 1.3485 1.0892 1.0892 0.7240 0.7240 0.7126 0.7126 0.5041 0.4020 0.4020 0.3652 0.2045 0.2045 0.1223 0.2830 0.2830 0.2505 0.2356 0.1887 0.1914 0.1914 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.81670879 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402922.81626932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.89573362 PAW double counting = 61783.48505458 -60160.20085333 entropy T*S EENTRO = -0.01550337 eigenvalues EBANDS = -2274.66713747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.37811886 eV energy without entropy = -406.36261550 energy(sigma->0) = -406.37295107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16776 total energy-change (2. order) :-0.1550028E+01 (-0.3764996E-01) number of electron 674.0000009 magnetization 36.0907566 augmentation part 199.2400396 magnetization 25.8296369 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.209413 electrons x Angstroem Tr[quadrupol] -14412.157249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001283 eV added-field ion interaction -17.381212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99624E+00 rms(broyden)= 0.99623E+00 rms(prec ) = 0.11395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 7.0677 5.6362 2.1785 1.3722 1.3722 1.1016 1.1016 0.7233 0.7233 0.7061 0.7061 0.4838 0.4013 0.4013 0.3686 0.2984 0.2984 0.1223 0.1972 0.1972 0.2510 0.2375 0.2168 0.1887 0.1951 0.1743 0.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.26978622 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402947.94874396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.54219050 PAW double counting = 61804.69013856 -60181.56274212 entropy T*S EENTRO = -0.00384094 eigenvalues EBANDS = -2239.03908310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.92814721 eV energy without entropy = -407.92430626 energy(sigma->0) = -407.92686689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14464 total energy-change (2. order) : 0.5870199E+00 (-0.7765725E-02) number of electron 674.0000009 magnetization 30.6905984 augmentation part 199.2321721 magnetization 19.6239841 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.189070 electrons x Angstroem Tr[quadrupol] -14411.674975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001046 eV added-field ion interaction -12.308067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10637E+01 rms(broyden)= 0.10637E+01 rms(prec ) = 0.11986E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 6.6017 3.7140 2.1335 1.3782 1.3782 1.0800 1.0800 0.7349 0.7246 0.7246 0.7104 0.7104 0.5452 0.4017 0.4017 0.3913 0.1223 0.1997 0.1997 0.3069 0.3069 0.2561 0.2456 0.2342 0.1913 0.1885 0.1866 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.34316855 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402944.19634009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.40489198 PAW double counting = 61825.79844004 -60202.72421352 entropy T*S EENTRO = -0.00240187 eigenvalues EBANDS = -2248.08881998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.34112726 eV energy without entropy = -407.33872539 energy(sigma->0) = -407.34032664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15424 total energy-change (2. order) :-0.2071782E+01 (-0.2151494E-01) number of electron 674.0000009 magnetization 24.8841948 augmentation part 199.2189784 magnetization 15.1653506 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.286108 electrons x Angstroem Tr[quadrupol] -14413.009472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002395 eV added-field ion interaction -26.307794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97291E+00 rms(broyden)= 0.97291E+00 rms(prec ) = 0.11152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9183 7.7834 2.4007 2.1479 1.4726 1.4223 1.4223 1.1431 1.1431 0.7248 0.7248 0.7125 0.7125 0.5661 0.5661 0.4030 0.4030 0.3595 0.1990 0.1990 0.1223 0.3002 0.2582 0.2582 0.2341 0.2138 0.1890 0.1908 0.1908 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.34209314 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402962.33608734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.26914005 PAW double counting = 61779.87820794 -60156.64682545 entropy T*S EENTRO = -0.00212071 eigenvalues EBANDS = -2216.04146422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.41290896 eV energy without entropy = -409.41078825 energy(sigma->0) = -409.41220206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16575 total energy-change (2. order) :-0.2818782E+01 (-0.6020838E-01) number of electron 674.0000009 magnetization 19.9711085 augmentation part 199.1863865 magnetization 12.4591731 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.558922 electrons x Angstroem Tr[quadrupol] -14416.370987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009139 eV added-field ion interaction -31.381875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95400E+00 rms(broyden)= 0.95400E+00 rms(prec ) = 0.10944E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 9.7169 2.0679 2.0679 2.1089 1.5218 1.5218 1.2649 1.2649 0.8215 0.8215 0.7265 0.7265 0.6078 0.6078 0.4027 0.4027 0.3765 0.1995 0.1995 0.1223 0.3159 0.2863 0.2669 0.2433 0.2361 0.1994 0.1928 0.1890 0.1855 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.26126720 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402996.93911397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.90390100 PAW double counting = 61709.49219309 -60086.09258089 entropy T*S EENTRO = -0.02541497 eigenvalues EBANDS = -2176.95609004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.23169094 eV energy without entropy = -412.20627597 energy(sigma->0) = -412.22321928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16618 total energy-change (2. order) :-0.2220030E+01 (-0.5698378E-01) number of electron 674.0000009 magnetization 15.7925577 augmentation part 199.1859604 magnetization 10.4571557 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.792442 electrons x Angstroem Tr[quadrupol] -14418.601224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018371 eV added-field ion interaction -63.408012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98218E+00 rms(broyden)= 0.98217E+00 rms(prec ) = 0.11184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 12.0706 1.9762 1.9762 1.9099 1.7323 1.7323 1.2559 1.2559 0.8984 0.8984 0.7267 0.7267 0.6108 0.6108 0.4025 0.4025 0.4015 0.3724 0.1996 0.1996 0.1223 0.2948 0.2948 0.2587 0.2456 0.2345 0.1678 0.1864 0.1864 0.1921 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.22589802 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403026.92175809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87217922 PAW double counting = 61660.71586321 -60037.55626060 entropy T*S EENTRO = -0.03316363 eigenvalues EBANDS = -2114.87862672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45172094 eV energy without entropy = -414.41855731 energy(sigma->0) = -414.44066640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15431 total energy-change (2. order) :-0.5962935E+00 (-0.1669276E-01) number of electron 674.0000009 magnetization 10.3268588 augmentation part 199.1922758 magnetization 7.0574796 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.881248 electrons x Angstroem Tr[quadrupol] -14419.409686 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022719 eV added-field ion interaction -78.401881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98652E+00 rms(broyden)= 0.98652E+00 rms(prec ) = 0.11183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1306 15.0449 1.9714 1.9714 1.9279 1.7431 1.7431 1.1330 1.1330 1.0168 1.0168 0.7255 0.7255 0.6143 0.6143 0.4027 0.4027 0.4541 0.4541 0.3482 0.1995 0.1995 0.1223 0.2995 0.2610 0.2610 0.2359 0.2359 0.1916 0.1916 0.1890 0.1676 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.22768149 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403028.70992423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89647122 PAW double counting = 61644.40255366 -60021.57791897 entropy T*S EENTRO = -0.02054538 eigenvalues EBANDS = -2097.39047985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.04801441 eV energy without entropy = -415.02746904 energy(sigma->0) = -415.04116596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14948 total energy-change (2. order) :-0.3506457E+00 (-0.1064931E-01) number of electron 674.0000009 magnetization 7.0610466 augmentation part 199.2237195 magnetization 5.7689742 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.952733 electrons x Angstroem Tr[quadrupol] -14420.397394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026555 eV added-field ion interaction -84.761666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93055E+00 rms(broyden)= 0.93055E+00 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1411 16.2616 2.0257 2.0257 1.9392 1.6381 1.6381 1.0861 1.0861 1.1042 1.1042 0.7246 0.7246 0.6010 0.6010 0.4968 0.4968 0.4032 0.4032 0.3588 0.1995 0.1995 0.1223 0.2997 0.2645 0.2645 0.2394 0.2374 0.1999 0.1950 0.1890 0.1679 0.1794 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1268.86406059 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403025.85394176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19253513 PAW double counting = 61600.20938570 -59977.40888833 entropy T*S EENTRO = 0.00373412 eigenvalues EBANDS = -2093.52969324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39866015 eV energy without entropy = -415.40239427 energy(sigma->0) = -415.39990486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13214 total energy-change (2. order) :-0.4635809E-01 (-0.3621229E-02) number of electron 674.0000009 magnetization 6.5864914 augmentation part 199.2506297 magnetization 6.0180725 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.971967 electrons x Angstroem Tr[quadrupol] -14420.871620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027638 eV added-field ion interaction -86.472828 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86168E+00 rms(broyden)= 0.86168E+00 rms(prec ) = 0.10004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1094 16.2976 2.0241 2.0241 1.9317 1.6332 1.6332 1.0907 1.0907 1.1021 1.1021 0.7245 0.7245 0.5914 0.5914 0.5009 0.5009 0.4033 0.4033 0.3588 0.1995 0.1995 0.2994 0.1223 0.2635 0.2635 0.2378 0.2378 0.1975 0.1975 0.1890 0.1683 0.1756 0.1756 0.0635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.15181613 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403022.24112093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91657040 PAW double counting = 61576.46761993 -59953.65720669 entropy T*S EENTRO = 0.01847757 eigenvalues EBANDS = -2095.22532230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44501824 eV energy without entropy = -415.46349581 energy(sigma->0) = -415.45117743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10395 total energy-change (2. order) : 0.3462621E-01 (-0.2374039E-03) number of electron 674.0000009 magnetization 6.3158978 augmentation part 199.2551466 magnetization 5.8265655 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.965022 electrons x Angstroem Tr[quadrupol] -14420.865731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027244 eV added-field ion interaction -85.854949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84913E+00 rms(broyden)= 0.84913E+00 rms(prec ) = 0.98831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1075 16.4935 2.0218 2.0218 1.8770 1.6181 1.6181 1.0835 1.0835 1.0794 1.0794 0.7259 0.7259 0.5699 0.5699 0.5960 0.5960 0.4649 0.4649 0.4028 0.4028 0.3532 0.1995 0.1995 0.1223 0.2984 0.2636 0.2636 0.2399 0.2358 0.1914 0.1914 0.1890 0.1832 0.1682 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.77008811 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403019.75020377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88076604 PAW double counting = 61577.62816969 -59954.84689965 entropy T*S EENTRO = 0.02169901 eigenvalues EBANDS = -2098.23815910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.41039203 eV energy without entropy = -415.43209104 energy(sigma->0) = -415.41762503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10643 total energy-change (2. order) : 0.7479870E-01 (-0.3314101E-03) number of electron 674.0000009 magnetization 3.9313466 augmentation part 199.2624753 magnetization 3.5014784 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.942072 electrons x Angstroem Tr[quadrupol] -14420.655626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025964 eV added-field ion interaction -83.813178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83675E+00 rms(broyden)= 0.83675E+00 rms(prec ) = 0.97581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1973 18.9308 2.0742 2.0742 1.8195 1.8195 1.6951 1.2749 1.2749 1.1129 1.1129 0.9324 0.9324 0.7258 0.7258 0.6233 0.6233 0.5539 0.4027 0.4027 0.4357 0.3638 0.1995 0.1995 0.1223 0.2992 0.2950 0.2650 0.2538 0.2375 0.2354 0.1897 0.1897 0.1889 0.1853 0.1677 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.81314016 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -403012.41049309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80013168 PAW double counting = 61587.22309100 -59964.54435195 entropy T*S EENTRO = 0.02536116 eigenvalues EBANDS = -2107.36661993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33559333 eV energy without entropy = -415.36095449 energy(sigma->0) = -415.34404705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15958 total energy-change (2. order) : 0.1763989E+00 (-0.6765907E-02) number of electron 674.0000009 magnetization 3.1405381 augmentation part 199.7094423 magnetization 1.9003286 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.819552 electrons x Angstroem Tr[quadrupol] -14419.747297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019649 eV added-field ion interaction -68.022467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44476E+00 rms(broyden)= 0.44325E+00 rms(prec ) = 0.50899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 20.4336 2.5408 2.5408 1.7385 1.2924 1.2924 1.3508 1.3508 1.2820 1.2820 0.9230 0.9230 0.7253 0.7253 0.6206 0.6206 0.5579 0.5579 0.4026 0.4026 0.3715 0.1995 0.1995 0.1223 0.3294 0.2977 0.2764 0.2604 0.2448 0.2344 0.2268 0.1908 0.1908 0.1890 0.1838 0.1677 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.61016466 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402962.78120989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.27011575 PAW double counting = 61616.55757733 -59994.39107194 entropy T*S EENTRO = 0.01547636 eigenvalues EBANDS = -2171.56439439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.15919447 eV energy without entropy = -415.17467084 energy(sigma->0) = -415.16435326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13613 total energy-change (2. order) :-0.4167157E+00 (-0.1559326E-02) number of electron 674.0000009 magnetization 3.3005426 augmentation part 199.7312820 magnetization 2.1460197 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.778208 electrons x Angstroem Tr[quadrupol] -14419.459960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017717 eV added-field ion interaction -59.947263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40325E+00 rms(broyden)= 0.40318E+00 rms(prec ) = 0.46968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 20.9357 2.5995 2.5995 1.7219 1.2917 1.2917 1.3938 1.3938 1.3284 1.3284 0.9168 0.9168 0.7251 0.7251 0.6105 0.6105 0.5714 0.5714 0.4023 0.4023 0.3695 0.3695 0.3618 0.1995 0.1995 0.1223 0.2973 0.2871 0.2632 0.2491 0.2356 0.2356 0.1901 0.1901 0.1890 0.1847 0.1677 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.68730105 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402941.04830188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67170024 PAW double counting = 61634.51515306 -60012.52049302 entropy T*S EENTRO = 0.01297683 eigenvalues EBANDS = -2201.01839413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.57591021 eV energy without entropy = -415.58888704 energy(sigma->0) = -415.58023582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11612 total energy-change (2. order) :-0.1341879E+00 (-0.6463570E-03) number of electron 674.0000009 magnetization 3.6069218 augmentation part 199.7397755 magnetization 2.4278650 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.753770 electrons x Angstroem Tr[quadrupol] -14419.286521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016622 eV added-field ion interaction -55.815774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39564E+00 rms(broyden)= 0.39563E+00 rms(prec ) = 0.46258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2406 21.5945 2.6600 2.6600 1.5906 1.5906 1.2870 1.2870 1.5029 1.3678 1.3678 0.9705 0.9705 0.7247 0.7247 0.6771 0.6771 0.6096 0.6096 0.5695 0.4027 0.4027 0.4150 0.3563 0.1995 0.1995 0.1223 0.2983 0.2911 0.2632 0.2509 0.2360 0.2360 0.1889 0.1889 0.1889 0.1889 0.1821 0.1677 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.81988576 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402931.36153813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48666241 PAW double counting = 61644.69564351 -60022.77172843 entropy T*S EENTRO = 0.01365603 eigenvalues EBANDS = -2214.71682688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71009809 eV energy without entropy = -415.72375412 energy(sigma->0) = -415.71465010 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12830 total energy-change (2. order) :-0.1723706E-01 (-0.1805443E-02) number of electron 674.0000009 magnetization 3.4355643 augmentation part 199.7677777 magnetization 2.2300970 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.686037 electrons x Angstroem Tr[quadrupol] -14418.651634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013769 eV added-field ion interaction -48.753353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38734E+00 rms(broyden)= 0.38734E+00 rms(prec ) = 0.45412E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2350 21.7350 2.8140 2.8140 1.2913 1.2913 1.4993 1.4993 1.5474 1.5474 1.1180 1.1180 1.0823 0.7250 0.7250 0.7589 0.7589 0.6118 0.6118 0.5773 0.4027 0.4027 0.4372 0.1995 0.1995 0.3597 0.1223 0.3301 0.2942 0.2864 0.2610 0.2490 0.2349 0.2349 0.1904 0.1904 0.1890 0.1842 0.1677 0.1638 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.88515968 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402907.67995809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31792655 PAW double counting = 61661.04104858 -60039.29272379 entropy T*S EENTRO = 0.01419291 eigenvalues EBANDS = -2245.13712863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72733515 eV energy without entropy = -415.74152805 energy(sigma->0) = -415.73206612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13382 total energy-change (2. order) : 0.6253739E-01 (-0.2398307E-02) number of electron 674.0000009 magnetization 3.3044952 augmentation part 199.8027303 magnetization 2.1532781 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.597243 electrons x Angstroem Tr[quadrupol] -14417.679290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010435 eV added-field ion interaction -40.661207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37731E+00 rms(broyden)= 0.37731E+00 rms(prec ) = 0.44320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2292 21.6833 3.0264 3.0264 1.6338 1.6338 1.2970 1.2970 1.3964 1.3964 1.1588 1.1588 1.0346 0.7255 0.7255 0.8106 0.8106 0.6001 0.6001 0.5713 0.5713 0.4027 0.4027 0.1995 0.1995 0.3735 0.3735 0.3471 0.1223 0.2976 0.2825 0.2620 0.2478 0.2353 0.2353 0.1901 0.1901 0.1890 0.1847 0.1677 0.1638 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.98063888 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402875.39745868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14597449 PAW double counting = 61671.70627106 -60050.13580794 entropy T*S EENTRO = 0.01326860 eigenvalues EBANDS = -2285.10183182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66479776 eV energy without entropy = -415.67806636 energy(sigma->0) = -415.66922062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12428 total energy-change (2. order) : 0.4546315E-01 (-0.1221553E-02) number of electron 674.0000009 magnetization 2.8772578 augmentation part 199.8129166 magnetization 1.7527619 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.531484 electrons x Angstroem Tr[quadrupol] -14416.834815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008264 eV added-field ion interaction -34.598511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36934E+00 rms(broyden)= 0.36934E+00 rms(prec ) = 0.43369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 22.0394 3.2101 3.2101 1.6855 1.6855 1.3018 1.3018 1.4262 1.4262 1.2403 1.2403 1.1760 0.7254 0.7254 0.8027 0.8027 0.6304 0.6304 0.6198 0.6198 0.5014 0.4027 0.4027 0.3890 0.1995 0.1995 0.3546 0.1223 0.3059 0.2947 0.2820 0.2612 0.2476 0.2351 0.2351 0.1902 0.1902 0.1890 0.1846 0.1677 0.1638 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.04550666 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402851.53619001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03842924 PAW double counting = 61676.43964936 -60054.93162243 entropy T*S EENTRO = 0.01231869 eigenvalues EBANDS = -2314.81157377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61933461 eV energy without entropy = -415.63165330 energy(sigma->0) = -415.62344084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13225 total energy-change (2. order) : 0.3720865E-01 (-0.2118554E-02) number of electron 674.0000009 magnetization 2.7032526 augmentation part 199.9121522 magnetization 1.8391752 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.434915 electrons x Angstroem Tr[quadrupol] -14415.583654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005534 eV added-field ion interaction -27.014460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30592E+00 rms(broyden)= 0.30581E+00 rms(prec ) = 0.35042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 22.1422 3.1410 3.1410 1.7003 1.7003 1.3028 1.3028 1.4254 1.4254 1.3674 1.2398 1.2398 0.7254 0.7254 0.8052 0.8052 0.6340 0.6340 0.6092 0.6092 0.5341 0.4027 0.4027 0.4137 0.3765 0.1995 0.1995 0.1223 0.3329 0.3010 0.2888 0.2723 0.2613 0.2474 0.2352 0.2352 0.1902 0.1902 0.1890 0.1846 0.1677 0.1638 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.63228769 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402817.10244179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.85987896 PAW double counting = 61673.20477978 -60051.70924886 entropy T*S EENTRO = 0.00264781 eigenvalues EBANDS = -2356.59417718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.58212596 eV energy without entropy = -415.58477377 energy(sigma->0) = -415.58300856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10585 total energy-change (2. order) :-0.6346876E-01 (-0.1669110E-03) number of electron 674.0000009 magnetization 2.6984723 augmentation part 200.0586757 magnetization 2.1814132 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.418644 electrons x Angstroem Tr[quadrupol] -14415.397351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005127 eV added-field ion interaction -24.754719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30207E+00 rms(broyden)= 0.30162E+00 rms(prec ) = 0.31340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 22.0581 3.1052 3.1052 1.7085 1.7085 1.3038 1.3038 1.3767 1.3767 1.3926 1.2218 1.2218 0.7257 0.7257 0.7914 0.7914 0.5727 0.5727 0.5487 0.5487 0.5150 0.5150 0.4028 0.4028 0.3909 0.1995 0.1995 0.1223 0.3086 0.3086 0.2916 0.2916 0.2819 0.2620 0.2483 0.2352 0.2352 0.1902 0.1902 0.1890 0.1846 0.1677 0.1638 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.89243554 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402810.38563070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77565622 PAW double counting = 61668.74058121 -60047.22117836 entropy T*S EENTRO = -0.00318048 eigenvalues EBANDS = -2365.56842579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64559472 eV energy without entropy = -415.64241425 energy(sigma->0) = -415.64453457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) :-0.7137934E-01 (-0.9578386E-04) number of electron 674.0000009 magnetization 2.9408545 augmentation part 200.0680871 magnetization 2.4462320 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.424461 electrons x Angstroem Tr[quadrupol] -14415.471393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005271 eV added-field ion interaction -25.098658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30060E+00 rms(broyden)= 0.30056E+00 rms(prec ) = 0.31108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1592 21.6982 2.7182 1.3508 1.3508 1.8232 1.8232 1.4449 1.4449 1.1806 1.1806 0.7618 0.7618 0.7434 0.7434 0.2041 0.2041 0.4776 0.4776 0.5301 0.5301 0.3265 0.3265 0.1147 0.1147 0.4112 0.3549 0.3159 0.3112 0.2921 0.2862 0.1639 0.1737 0.1737 0.1931 0.1898 0.1865 0.2615 0.2468 0.2368 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.54835230 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402812.34080376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72007947 PAW double counting = 61669.11665883 -60047.59869871 entropy T*S EENTRO = -0.00320379 eigenvalues EBANDS = -2363.28350604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.71697407 eV energy without entropy = -415.71377028 energy(sigma->0) = -415.71590614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13147 total energy-change (2. order) : 0.1347174E-01 (-0.5130560E-03) number of electron 674.0000009 magnetization 3.2782813 augmentation part 200.2145947 magnetization 3.0516264 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.368458 electrons x Angstroem Tr[quadrupol] -14414.893428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003972 eV added-field ion interaction -20.687859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43766E+00 rms(broyden)= 0.43739E+00 rms(prec ) = 0.44081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 21.5441 2.6001 1.9027 1.9027 1.3592 1.3592 1.4106 1.4106 1.1761 1.1761 0.7717 0.7717 0.5727 0.5727 0.7300 0.7300 0.6763 0.6763 0.1875 0.1875 0.0060 0.0466 0.4351 0.4351 0.3561 0.3387 0.3387 0.3169 0.2754 0.2754 0.2946 0.2878 0.2479 0.2368 0.2361 0.1639 0.1727 0.1731 0.1931 0.1899 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.96045095 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402796.88510603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67267706 PAW double counting = 61680.48480639 -60059.05914881 entropy T*S EENTRO = 0.00205044 eigenvalues EBANDS = -2383.00337996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.70350233 eV energy without entropy = -415.70555277 energy(sigma->0) = -415.70418581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12886 total energy-change (2. order) : 0.5899810E-01 (-0.4475822E-03) number of electron 674.0000009 magnetization 3.4841163 augmentation part 200.2050255 magnetization 3.1767435 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.342588 electrons x Angstroem Tr[quadrupol] -14414.378045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003434 eV added-field ion interaction -19.235319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44541E+00 rms(broyden)= 0.44540E+00 rms(prec ) = 0.44838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 21.3466 2.5541 2.5541 1.3735 1.3735 1.4192 1.4192 1.3839 1.3839 1.3213 1.3213 0.7374 0.7374 0.7735 0.7380 0.7380 0.5783 0.5783 0.1782 0.1782 0.0262 0.5671 0.0518 0.4692 0.4084 0.3224 0.3224 0.3546 0.3139 0.3003 0.2915 0.2727 0.2727 0.2478 0.2363 0.2359 0.1639 0.1730 0.1730 0.1932 0.1899 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.41352846 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402787.85817800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71826426 PAW double counting = 61679.21597439 -60057.73486387 entropy T*S EENTRO = 0.00224460 eigenvalues EBANDS = -2393.52562171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64450423 eV energy without entropy = -415.64674883 energy(sigma->0) = -415.64525243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13988 total energy-change (2. order) :-0.8050029E-01 (-0.7898697E-03) number of electron 674.0000009 magnetization 3.2785789 augmentation part 200.1958721 magnetization 2.8896623 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.301527 electrons x Angstroem Tr[quadrupol] -14413.479890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002660 eV added-field ion interaction -16.929858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44952E+00 rms(broyden)= 0.44952E+00 rms(prec ) = 0.45100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 21.2897 2.8031 2.8031 1.3652 1.3652 1.6803 1.4214 1.4214 1.3434 1.3434 1.2043 0.8626 0.7720 0.7720 0.7357 0.7357 0.5577 0.5577 0.1793 0.1793 0.0286 0.5544 0.4890 0.0529 0.4054 0.3396 0.3396 0.3482 0.3168 0.3168 0.1639 0.1728 0.1731 0.1932 0.1865 0.1899 0.3097 0.2854 0.2729 0.2729 0.2480 0.2356 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.71976378 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402770.89095270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65301450 PAW double counting = 61674.78193896 -60053.23801066 entropy T*S EENTRO = 0.00146366 eigenvalues EBANDS = -2412.87636969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72500452 eV energy without entropy = -415.72646818 energy(sigma->0) = -415.72549240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13762 total energy-change (2. order) :-0.1173361E+00 (-0.7812775E-03) number of electron 674.0000009 magnetization 2.9620440 augmentation part 200.2052714 magnetization 2.5900661 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.261545 electrons x Angstroem Tr[quadrupol] -14412.778421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002001 eV added-field ion interaction -13.124323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45077E+00 rms(broyden)= 0.45077E+00 rms(prec ) = 0.45230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 21.4244 2.4642 2.4642 2.4043 1.3469 1.3469 1.4738 1.4738 1.6107 1.2943 1.2943 0.8251 0.8251 0.5395 0.5395 0.7011 0.7011 0.6864 0.6733 0.6733 0.1831 0.1831 0.0284 0.5156 0.0517 0.4257 0.3166 0.3166 0.3622 0.3356 0.1639 0.1728 0.1731 0.1865 0.1932 0.1899 0.3001 0.2974 0.2840 0.2734 0.2734 0.2356 0.2364 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.52595758 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402752.89454060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55012583 PAW double counting = 61671.34554330 -60049.80476461 entropy T*S EENTRO = 0.00128896 eigenvalues EBANDS = -2434.69009874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84234064 eV energy without entropy = -415.84362960 energy(sigma->0) = -415.84277029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13737 total energy-change (2. order) :-0.1098226E+00 (-0.8771255E-03) number of electron 674.0000009 magnetization 2.1847481 augmentation part 200.2196695 magnetization 1.8670275 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.222125 electrons x Angstroem Tr[quadrupol] -14412.146454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001443 eV added-field ion interaction -10.483494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44428E+00 rms(broyden)= 0.44428E+00 rms(prec ) = 0.44659E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0182 15.0261 2.8588 1.9565 1.9565 1.9819 1.4018 1.4018 0.9981 0.9981 1.2131 0.9416 0.9416 0.7178 0.6695 0.6695 0.5409 0.5409 0.1862 0.1862 0.5541 0.0168 0.4286 0.3853 0.3853 0.3430 0.2883 0.2883 0.2895 0.2895 0.2800 0.1535 0.2469 0.2469 0.2388 0.2123 0.1635 0.1959 0.1895 0.1724 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.16734437 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402736.35529184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47652812 PAW double counting = 61675.34953928 -60053.87916988 entropy T*S EENTRO = 0.00062187 eigenvalues EBANDS = -2453.83588280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.95216325 eV energy without entropy = -415.95278512 energy(sigma->0) = -415.95237054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15430 total energy-change (2. order) :-0.1910701E+00 (-0.1982248E-02) number of electron 674.0000009 magnetization 2.2415400 augmentation part 200.2396454 magnetization 2.0720998 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.166508 electrons x Angstroem Tr[quadrupol] -14411.156160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000811 eV added-field ion interaction -7.858572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42461E+00 rms(broyden)= 0.42461E+00 rms(prec ) = 0.42719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 15.1037 3.0355 2.1853 2.1853 1.4481 1.4481 1.5943 1.2350 1.2350 1.0120 1.0120 0.8616 0.8616 0.6763 0.6763 0.5631 0.5631 0.1781 0.1781 0.0168 0.5361 0.4389 0.4389 0.4195 0.1290 0.3461 0.3187 0.2911 0.2911 0.2851 0.2851 0.2730 0.2454 0.2454 0.2410 0.2124 0.1637 0.1959 0.1882 0.1722 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.79289797 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402710.30025128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36547306 PAW double counting = 61681.31050987 -60059.91927468 entropy T*S EENTRO = -0.00083559 eigenvalues EBANDS = -2482.51590037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14323338 eV energy without entropy = -416.14239779 energy(sigma->0) = -416.14295485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13695 total energy-change (2. order) :-0.5066662E-01 (-0.6791554E-03) number of electron 674.0000009 magnetization 2.3088231 augmentation part 200.2518228 magnetization 2.1185681 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.119216 electrons x Angstroem Tr[quadrupol] -14410.462335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction -5.626551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42285E+00 rms(broyden)= 0.42285E+00 rms(prec ) = 0.42634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0404 14.7889 3.6282 2.4367 2.4367 1.4438 1.4438 1.7274 1.3059 1.3059 0.9579 0.9579 0.9342 0.9342 0.7185 0.7185 0.5625 0.5625 0.1866 0.1866 0.5676 0.0160 0.4805 0.4805 0.4329 0.4182 0.1376 0.3310 0.3310 0.3072 0.3072 0.1637 0.1738 0.1725 0.1882 0.1974 0.2100 0.2379 0.2379 0.2408 0.2783 0.2783 0.2714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.02531483 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402694.31970722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36710869 PAW double counting = 61686.91441405 -60065.55843893 entropy T*S EENTRO = -0.00068053 eigenvalues EBANDS = -2500.74605852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19390000 eV energy without entropy = -416.19321947 energy(sigma->0) = -416.19367316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14505 total energy-change (2. order) :-0.1330028E+00 (-0.1185025E-02) number of electron 674.0000009 magnetization 2.0905041 augmentation part 200.2699398 magnetization 1.8605000 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.039587 electrons x Angstroem Tr[quadrupol] -14409.300830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.868381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42640E+00 rms(broyden)= 0.42640E+00 rms(prec ) = 0.43169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0659 15.0005 4.2691 2.7021 2.7021 2.0646 1.3895 1.3895 1.2576 1.2576 0.9818 0.9818 0.8501 0.8501 0.7858 0.7858 0.7905 0.5459 0.5459 0.1935 0.1935 0.0160 0.5446 0.4971 0.4239 0.4239 0.3888 0.1329 0.3414 0.1637 0.1723 0.1735 0.1881 0.1947 0.2103 0.3063 0.2883 0.2883 0.2821 0.2821 0.2639 0.2376 0.2376 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.78385417 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402667.47759428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30174044 PAW double counting = 61693.29562709 -60071.95787402 entropy T*S EENTRO = -0.00055848 eigenvalues EBANDS = -2531.39624534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32690279 eV energy without entropy = -416.32634431 energy(sigma->0) = -416.32671663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14857 total energy-change (2. order) :-0.2241889E+00 (-0.1650914E-02) number of electron 674.0000009 magnetization 2.0421027 augmentation part 200.2933047 magnetization 1.8269175 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.045805 electrons x Angstroem Tr[quadrupol] -14408.063658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 2.161816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41809E+00 rms(broyden)= 0.41809E+00 rms(prec ) = 0.42533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0781 14.8885 5.2036 2.6426 2.6426 2.1947 1.3631 1.3631 1.3114 1.3114 1.0486 1.0486 1.1102 0.8321 0.8321 0.6937 0.6937 0.5475 0.5475 0.1941 0.1941 0.6346 0.0159 0.5344 0.4392 0.4392 0.4184 0.1297 0.3452 0.3226 0.2992 0.2992 0.2617 0.2617 0.1637 0.1723 0.1735 0.1878 0.1952 0.2087 0.2755 0.2552 0.2552 0.2500 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.81403599 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402637.78821915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18972129 PAW double counting = 61700.97964945 -60079.65807560 entropy T*S EENTRO = -0.00109021 eigenvalues EBANDS = -2565.21126111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55109171 eV energy without entropy = -416.55000150 energy(sigma->0) = -416.55072831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12826 total energy-change (2. order) :-0.1026037E+00 (-0.4323563E-03) number of electron 674.0000009 magnetization 1.8969251 augmentation part 200.3025024 magnetization 1.6821419 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.089523 electrons x Angstroem Tr[quadrupol] -14407.498415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 4.225132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41849E+00 rms(broyden)= 0.41849E+00 rms(prec ) = 0.42657E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 5.3455 5.3455 2.7480 2.7480 1.6743 1.6743 1.1988 1.1988 0.9116 0.9116 0.9166 0.9166 0.9381 0.2010 0.2010 0.6422 0.6422 0.5426 0.5426 0.0028 0.4534 0.4534 0.4097 0.3589 0.3589 0.3609 0.3139 0.1469 0.2954 0.2858 0.2753 0.2505 0.2423 0.2379 0.2223 0.1950 0.1900 0.1637 0.1724 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87717944 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402623.87327456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14199326 PAW double counting = 61704.22456278 -60082.88446644 entropy T*S EENTRO = -0.00132841 eigenvalues EBANDS = -2581.26250917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65369545 eV energy without entropy = -416.65236704 energy(sigma->0) = -416.65325265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12970 total energy-change (2. order) :-0.1123439E+00 (-0.4998555E-03) number of electron 674.0000009 magnetization 1.7727689 augmentation part 200.3148592 magnetization 1.5804397 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.148122 electrons x Angstroem Tr[quadrupol] -14407.114463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000642 eV added-field ion interaction 11.852103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41605E+00 rms(broyden)= 0.41605E+00 rms(prec ) = 0.42627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8791 6.4249 4.7831 2.7774 2.7774 1.6119 1.6119 1.2102 1.2102 0.9566 0.9566 0.9237 0.9237 0.9023 0.9023 0.1934 0.1934 0.6482 0.4903 0.4903 0.0010 0.5293 0.4862 0.4862 0.3953 0.3953 0.3588 0.1630 0.1630 0.1637 0.1722 0.1749 0.1899 0.3110 0.2934 0.2934 0.2769 0.2364 0.2364 0.2399 0.2399 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.50374288 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402608.98450943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09585537 PAW double counting = 61707.06074899 -60085.69786434 entropy T*S EENTRO = -0.00175053 eigenvalues EBANDS = -2603.86640990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76603931 eV energy without entropy = -416.76428878 energy(sigma->0) = -416.76545580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.3918911E-01 (-0.7059119E-04) number of electron 674.0000009 magnetization 1.7322168 augmentation part 200.3196706 magnetization 1.5677578 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.159924 electrons x Angstroem Tr[quadrupol] -14407.069386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000748 eV added-field ion interaction 15.182253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41462E+00 rms(broyden)= 0.41462E+00 rms(prec ) = 0.42489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9099 7.4956 4.2434 3.2859 3.2859 1.4971 1.4971 1.0811 1.0811 1.1973 1.1973 1.0184 1.0184 0.9294 0.9294 0.1762 0.1762 0.5384 0.5384 0.6505 0.5885 0.0021 0.4818 0.4350 0.4350 0.3954 0.3459 0.1594 0.1623 0.1623 0.1722 0.1755 0.1859 0.2043 0.3111 0.3051 0.3051 0.2959 0.2737 0.2590 0.2327 0.2431 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.83378617 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402604.17006161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07604933 PAW double counting = 61706.64697322 -60085.27726408 entropy T*S EENTRO = -0.00193555 eigenvalues EBANDS = -2612.03692355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80522842 eV energy without entropy = -416.80329287 energy(sigma->0) = -416.80458324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10061 total energy-change (2. order) :-0.1648602E-01 (-0.2017234E-04) number of electron 674.0000009 magnetization 1.6539877 augmentation part 200.3217130 magnetization 1.4979011 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.164199 electrons x Angstroem Tr[quadrupol] -14407.071599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000789 eV added-field ion interaction 17.057838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41374E+00 rms(broyden)= 0.41374E+00 rms(prec ) = 0.42406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 8.4020 3.9190 3.9190 3.2146 1.5026 1.5026 1.2280 1.2280 1.1814 1.1814 1.0460 1.0460 0.7061 0.7061 0.7341 0.7341 0.6454 0.6454 0.1960 0.1960 0.5847 0.0005 0.4273 0.4273 0.4280 0.1011 0.3960 0.3636 0.1637 0.1848 0.1848 0.1724 0.1730 0.2121 0.2121 0.3126 0.3050 0.2908 0.2908 0.2742 0.2374 0.2436 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.70933065 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402602.14593693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06939867 PAW double counting = 61706.74824821 -60085.37657066 entropy T*S EENTRO = -0.00202028 eigenvalues EBANDS = -2615.94831174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82171444 eV energy without entropy = -416.81969416 energy(sigma->0) = -416.82104101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12597 total energy-change (2. order) :-0.5920521E-01 (-0.1255950E-03) number of electron 674.0000009 magnetization 1.4956902 augmentation part 200.3283367 magnetization 1.3535051 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.190127 electrons x Angstroem Tr[quadrupol] -14406.910234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001058 eV added-field ion interaction 20.318552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41168E+00 rms(broyden)= 0.41168E+00 rms(prec ) = 0.42377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 9.5582 5.2493 5.2493 2.6076 1.4978 1.4978 1.5216 1.5216 1.2915 1.2915 0.9943 0.9943 0.9378 0.9378 0.9071 0.2065 0.2065 0.5795 0.5795 0.6079 0.5740 0.5740 0.0004 0.4108 0.4108 0.1103 0.3972 0.3573 0.3573 0.2921 0.2921 0.1637 0.1724 0.1733 0.1864 0.1932 0.2154 0.2981 0.2832 0.2832 0.2369 0.2612 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.96977563 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402594.87407288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04541976 PAW double counting = 61708.37215345 -60087.00042116 entropy T*S EENTRO = -0.00223079 eigenvalues EBANDS = -2626.51569129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88091965 eV energy without entropy = -416.87868886 energy(sigma->0) = -416.88017605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17015 total energy-change (2. order) :-0.2850745E+00 (-0.3078861E-02) number of electron 674.0000009 magnetization 1.2899122 augmentation part 200.3651228 magnetization 1.1395278 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.334577 electrons x Angstroem Tr[quadrupol] -14405.983347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003275 eV added-field ion interaction 36.753976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40356E+00 rms(broyden)= 0.40355E+00 rms(prec ) = 0.42938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 10.4073 4.3142 4.3142 2.0706 1.7362 1.7362 1.6169 1.1171 1.1171 1.1112 1.1112 0.8981 0.8981 0.2842 0.2842 0.6831 0.6831 0.0181 0.5946 0.5655 0.4047 0.4047 0.0622 0.3937 0.3804 0.3804 0.2313 0.2313 0.1639 0.1736 0.1865 0.1938 0.3062 0.2182 0.2862 0.2833 0.2648 0.2648 0.2382 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.40298280 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402556.79697243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95602289 PAW double counting = 61715.12265986 -60093.70196262 entropy T*S EENTRO = -0.00303042 eigenvalues EBANDS = -2681.26984188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16599416 eV energy without entropy = -417.16296374 energy(sigma->0) = -417.16498402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14096 total energy-change (2. order) :-0.6641917E-01 (-0.2237825E-03) number of electron 674.0000009 magnetization 1.2936472 augmentation part 200.3806598 magnetization 1.1699648 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.364511 electrons x Angstroem Tr[quadrupol] -14405.704567 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003887 eV added-field ion interaction 40.042312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40215E+00 rms(broyden)= 0.40215E+00 rms(prec ) = 0.43051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0021 10.4986 4.1691 4.1691 1.9447 1.9447 1.6458 1.6458 1.1201 1.1201 1.1083 1.1083 0.8937 0.8937 0.2841 0.2841 0.2026 0.7017 0.7017 0.0190 0.5897 0.5576 0.4306 0.4306 0.0964 0.3938 0.3715 0.3715 0.1637 0.1737 0.1864 0.1944 0.3095 0.3095 0.3046 0.2853 0.2725 0.2556 0.2239 0.2418 0.2350 0.2350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.69070626 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402546.30782414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92643277 PAW double counting = 61714.82939497 -60093.40759009 entropy T*S EENTRO = -0.00323801 eigenvalues EBANDS = -2695.08444275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23241334 eV energy without entropy = -417.22917533 energy(sigma->0) = -417.23133400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8937 total energy-change (2. order) : 0.2816163E-02 (-0.6144913E-05) number of electron 674.0000009 magnetization 1.2687907 augmentation part 200.3808235 magnetization 1.1432998 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.364735 electrons x Angstroem Tr[quadrupol] -14405.696792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003892 eV added-field ion interaction 40.066960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40270E+00 rms(broyden)= 0.40270E+00 rms(prec ) = 0.43095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9924 10.6392 4.0553 4.0553 1.9742 1.9742 1.5549 1.5549 1.1295 1.1295 0.7408 1.1394 1.1394 0.8897 0.8897 0.2818 0.2818 0.7070 0.7070 0.5904 0.5664 0.0188 0.4342 0.4342 0.3541 0.3541 0.1337 0.1337 0.3903 0.1637 0.1738 0.1866 0.1931 0.3285 0.3065 0.3065 0.2263 0.2263 0.2766 0.2766 0.2481 0.2543 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.71535000 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402546.24181319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92931476 PAW double counting = 61714.80904413 -60093.38751173 entropy T*S EENTRO = -0.00327050 eigenvalues EBANDS = -2695.17485829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22959717 eV energy without entropy = -417.22632667 energy(sigma->0) = -417.22850701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8214 total energy-change (2. order) : 0.2557402E-02 (-0.8484963E-05) number of electron 674.0000009 magnetization 1.4899418 augmentation part 200.3827824 magnetization 1.3687313 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.366040 electrons x Angstroem Tr[quadrupol] -14405.690246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003920 eV added-field ion interaction 40.210246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40448E+00 rms(broyden)= 0.40448E+00 rms(prec ) = 0.43297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 10.0131 4.9826 4.9826 1.9316 1.9316 1.9925 1.5157 0.9368 0.9368 1.2174 1.2174 0.8882 0.8882 0.8408 0.8408 0.2813 0.2813 0.6913 0.6913 0.5378 0.5378 0.6100 0.5577 0.0174 0.0692 0.3980 0.3615 0.3615 0.2678 0.2678 0.1637 0.1737 0.1833 0.1872 0.1957 0.3069 0.2209 0.2883 0.2758 0.2414 0.2545 0.2545 0.2599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.85860808 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402545.99426264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93392728 PAW double counting = 61714.57988270 -60093.15700724 entropy T*S EENTRO = -0.00328485 eigenvalues EBANDS = -2695.56905073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22703977 eV energy without entropy = -417.22375492 energy(sigma->0) = -417.22594482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13796 total energy-change (2. order) :-0.2057589E-01 (-0.1365917E-03) number of electron 674.0000009 magnetization 1.6118960 augmentation part 200.3799389 magnetization 1.4296349 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.371630 electrons x Angstroem Tr[quadrupol] -14405.465221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004040 eV added-field ion interaction 40.824334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39798E+00 rms(broyden)= 0.39797E+00 rms(prec ) = 0.42162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0437 8.6884 6.1259 6.1259 2.1769 1.9511 1.9511 0.9892 0.9892 1.3609 1.2982 1.2982 0.9991 0.9991 0.8618 0.8618 0.2861 0.2861 0.5052 0.5052 0.6879 0.6725 0.6085 0.0175 0.5578 0.0804 0.4002 0.4002 0.3743 0.3453 0.2686 0.2686 0.1635 0.1888 0.1841 0.1750 0.1750 0.3070 0.2164 0.2882 0.2756 0.2418 0.2530 0.2530 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.47257556 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402540.86241316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90970014 PAW double counting = 61714.49412843 -60093.05955977 entropy T*S EENTRO = -0.00290810 eigenvalues EBANDS = -2701.32328640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24761566 eV energy without entropy = -417.24470756 energy(sigma->0) = -417.24664630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15148 total energy-change (2. order) :-0.6853721E-01 (-0.2626662E-03) number of electron 674.0000009 magnetization 0.5859270 augmentation part 200.3962301 magnetization 0.3381432 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.409109 electrons x Angstroem Tr[quadrupol] -14404.527086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004896 eV added-field ion interaction 33.955916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39410E+00 rms(broyden)= 0.39409E+00 rms(prec ) = 0.41976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 7.1824 4.4148 4.4148 2.4637 1.6866 1.3832 0.8035 0.8035 1.0916 1.0916 0.9771 0.9771 0.8002 0.8002 0.7284 0.7284 0.5143 0.5143 0.0142 0.5572 0.0454 0.4552 0.3348 0.3348 0.3679 0.3547 0.3547 0.1625 0.1682 0.1742 0.1845 0.1978 0.3140 0.2878 0.2432 0.2432 0.2505 0.2620 0.2721 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.60330070 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402528.26420695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.89844294 PAW double counting = 61716.25899258 -60094.81026666 entropy T*S EENTRO = -0.00278721 eigenvalues EBANDS = -2707.12377592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31615287 eV energy without entropy = -417.31336567 energy(sigma->0) = -417.31522380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17791 total energy-change (2. order) :-0.6574785E+00 (-0.8626813E-02) number of electron 674.0000009 magnetization 0.5735729 augmentation part 200.8087130 magnetization 0.1887554 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.630384 electrons x Angstroem Tr[quadrupol] -14402.693270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011625 eV added-field ion interaction 56.083278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66318E+00 rms(broyden)= 0.66216E+00 rms(prec ) = 0.77905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 6.9641 4.8563 4.2387 2.4358 1.7096 1.3868 0.8059 0.8059 1.0880 1.0880 0.9693 0.9693 0.7904 0.7904 0.7297 0.7297 0.5075 0.5075 0.5572 0.0142 0.0054 0.0406 0.4538 0.3752 0.3752 0.3591 0.3265 0.3265 0.1626 0.1679 0.1741 0.1844 0.2000 0.3139 0.2875 0.2429 0.2429 0.2531 0.2652 0.2652 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.72393425 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402458.26637630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84778282 PAW double counting = 61720.83101951 -60099.34307750 entropy T*S EENTRO = -0.00448947 eigenvalues EBANDS = -2799.88657229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97363134 eV energy without entropy = -417.96914187 energy(sigma->0) = -417.97213485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13873 total energy-change (2. order) : 0.2886363E-01 (-0.1859332E-03) number of electron 674.0000009 magnetization 0.5682552 augmentation part 200.8036357 magnetization 0.1782529 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.631646 electrons x Angstroem Tr[quadrupol] -14403.057288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011672 eV added-field ion interaction 63.733871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65687E+00 rms(broyden)= 0.65683E+00 rms(prec ) = 0.77324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 6.7175 6.7175 3.0614 2.4361 1.6617 1.4297 0.7965 0.7965 1.0915 1.0915 0.9390 0.9390 0.7873 0.7873 0.7164 0.7164 0.4977 0.4977 0.5580 0.0113 0.0267 0.0267 0.0390 0.4588 0.3454 0.3454 0.3705 0.3572 0.3572 0.3160 0.1631 0.1694 0.1732 0.1855 0.2003 0.2878 0.2702 0.2702 0.2648 0.2477 0.2477 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.37448019 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402458.94584166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86249196 PAW double counting = 61720.59501047 -60099.10787687 entropy T*S EENTRO = -0.00451431 eigenvalues EBANDS = -2806.84266513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.94476771 eV energy without entropy = -417.94025340 energy(sigma->0) = -417.94326294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8472 total energy-change (2. order) : 0.7875703E-02 (-0.9540906E-05) number of electron 674.0000009 magnetization 0.5248853 augmentation part 200.8034423 magnetization 0.1363168 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.631217 electrons x Angstroem Tr[quadrupol] -14403.256089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011656 eV added-field ion interaction 67.457227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65662E+00 rms(broyden)= 0.65661E+00 rms(prec ) = 0.77300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8833 6.7202 6.7202 3.0660 2.4367 1.6454 1.4278 0.8147 0.8147 1.0652 1.0652 0.9482 0.9482 0.7799 0.7799 0.7420 0.7420 0.4946 0.4946 0.5604 0.1690 0.1690 0.0153 0.0127 0.0464 0.4612 0.3580 0.3580 0.3711 0.3570 0.3570 0.3161 0.1629 0.1694 0.1730 0.1855 0.1965 0.2880 0.2709 0.2709 0.2654 0.2471 0.2471 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.09785251 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402459.06164212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86604470 PAW double counting = 61720.53428740 -60099.04701663 entropy T*S EENTRO = -0.00450635 eigenvalues EBANDS = -2810.44605915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93689201 eV energy without entropy = -417.93238566 energy(sigma->0) = -417.93538989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8087 total energy-change (2. order) : 0.1479321E-01 (-0.7258499E-05) number of electron 674.0000009 magnetization 0.5364661 augmentation part 200.7953019 magnetization 0.1419654 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.625825 electrons x Angstroem Tr[quadrupol] -14403.400871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011458 eV added-field ion interaction 68.748197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64839E+00 rms(broyden)= 0.64838E+00 rms(prec ) = 0.76235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 6.8431 6.8431 3.1323 2.4848 1.6510 1.4071 0.8044 0.8044 1.0718 1.0718 0.3481 0.9234 0.9234 0.7970 0.7970 0.7478 0.7478 0.4849 0.4849 0.5597 0.0104 0.0147 0.2606 0.2606 0.0526 0.4746 0.3624 0.3624 0.3834 0.3536 0.3536 0.3167 0.1629 0.1694 0.1730 0.1856 0.1958 0.2878 0.2692 0.2692 0.2659 0.2465 0.2465 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.38902044 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402460.11437740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86764216 PAW double counting = 61720.15056863 -60098.66462908 entropy T*S EENTRO = -0.00436593 eigenvalues EBANDS = -2810.67010526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92209880 eV energy without entropy = -417.91773286 energy(sigma->0) = -417.92064348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7338 total energy-change (2. order) : 0.1324844E-01 (-0.4201917E-05) number of electron 674.0000009 magnetization 0.4946521 augmentation part 200.7882578 magnetization 0.0829002 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.622261 electrons x Angstroem Tr[quadrupol] -14403.417930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011328 eV added-field ion interaction 68.356703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64195E+00 rms(broyden)= 0.64195E+00 rms(prec ) = 0.75428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8355 6.7458 5.3919 2.4609 2.0465 1.5885 1.2194 1.1195 1.1195 0.8724 0.8724 0.2417 0.8173 0.8173 0.6446 0.5952 0.5952 0.3428 0.3428 0.0386 0.0144 0.5508 0.3174 0.3174 0.4736 0.0522 0.3943 0.3409 0.3336 0.1636 0.1682 0.1726 0.1980 0.1980 0.3012 0.2290 0.2827 0.2483 0.2545 0.2733 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.99765713 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402461.07547700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87062581 PAW double counting = 61720.30456971 -60098.81992844 entropy T*S EENTRO = -0.00426576 eigenvalues EBANDS = -2809.30617946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90885035 eV energy without entropy = -417.90458460 energy(sigma->0) = -417.90742844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13328 total energy-change (2. order) : 0.5840394E-01 (-0.9188457E-04) number of electron 674.0000009 magnetization 0.7913187 augmentation part 200.7767572 magnetization 0.3275280 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.618801 electrons x Angstroem Tr[quadrupol] -14403.393722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011202 eV added-field ion interaction 67.976615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62623E+00 rms(broyden)= 0.62623E+00 rms(prec ) = 0.73444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8340 6.2997 6.2997 2.1421 1.8546 1.5651 1.3017 1.3017 1.2158 0.2117 0.8020 0.8020 0.8155 0.8155 0.6604 0.6604 0.7006 0.3824 0.3824 0.5455 0.3442 0.3442 0.0186 0.0429 0.0429 0.4787 0.3977 0.3566 0.3566 0.1635 0.1688 0.1736 0.1892 0.2042 0.3123 0.3020 0.2267 0.2877 0.2747 0.2401 0.2607 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.61769411 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402459.54371725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87136828 PAW double counting = 61717.84499697 -60096.37717578 entropy T*S EENTRO = -0.00403898 eigenvalues EBANDS = -2810.38372141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85044642 eV energy without entropy = -417.84640743 energy(sigma->0) = -417.84910009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12732 total energy-change (2. order) : 0.4344693E-01 (-0.8491938E-04) number of electron 674.0000009 magnetization 0.9508780 augmentation part 200.7565403 magnetization 0.3846802 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.618490 electrons x Angstroem Tr[quadrupol] -14403.147239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011191 eV added-field ion interaction 64.251765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61110E+00 rms(broyden)= 0.61110E+00 rms(prec ) = 0.71501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8310 6.2008 6.2008 2.0376 2.0376 1.4574 1.4574 1.5827 1.2144 0.1842 0.8282 0.8282 0.7799 0.7799 0.6119 0.6119 0.5156 0.5156 0.7165 0.0181 0.3644 0.3644 0.5337 0.0652 0.0652 0.4742 0.3996 0.3459 0.3459 0.1638 0.1685 0.1733 0.1860 0.1966 0.2198 0.3106 0.3106 0.3024 0.2500 0.2518 0.2789 0.2789 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.89285589 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402460.37933591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86742199 PAW double counting = 61717.77617452 -60096.29612237 entropy T*S EENTRO = -0.00398688 eigenvalues EBANDS = -2805.78815436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80699949 eV energy without entropy = -417.80301260 energy(sigma->0) = -417.80567053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14002 total energy-change (2. order) : 0.6211002E-01 (-0.2367474E-03) number of electron 674.0000009 magnetization 0.9693298 augmentation part 200.7274906 magnetization 0.3543001 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.614217 electrons x Angstroem Tr[quadrupol] -14403.113109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011037 eV added-field ion interaction 61.975322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58348E+00 rms(broyden)= 0.58346E+00 rms(prec ) = 0.68035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 6.1766 6.1766 2.1301 2.1301 1.5891 1.4418 1.4418 1.2147 0.6923 0.6923 0.1676 0.8015 0.8015 0.8120 0.8120 0.6166 0.6166 0.7159 0.0181 0.3522 0.3522 0.5391 0.4978 0.0745 0.0745 0.3986 0.3203 0.3203 0.3481 0.3481 0.1797 0.1797 0.1632 0.1696 0.1735 0.2132 0.3012 0.2464 0.2464 0.2879 0.2746 0.2746 0.2575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.61656662 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402461.50829183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84554701 PAW double counting = 61714.55273003 -60093.06267487 entropy T*S EENTRO = -0.00402699 eigenvalues EBANDS = -2802.30888708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74488947 eV energy without entropy = -417.74086247 energy(sigma->0) = -417.74354713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13299 total energy-change (2. order) :-0.7720842E-02 (-0.1595932E-03) number of electron 674.0000009 magnetization 0.9508741 augmentation part 200.7301964 magnetization 0.3702160 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.623100 electrons x Angstroem Tr[quadrupol] -14403.015487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011358 eV added-field ion interaction 61.012484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58519E+00 rms(broyden)= 0.58518E+00 rms(prec ) = 0.68315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8294 6.1780 6.1780 2.2020 2.2020 1.5915 1.3656 1.3656 0.9925 0.9925 1.2148 0.2522 0.8086 0.8086 0.8233 0.8233 0.7155 0.6039 0.6039 0.0184 0.5434 0.3485 0.3485 0.5000 0.0419 0.0617 0.2542 0.2542 0.4008 0.3568 0.3568 0.1637 0.1689 0.1733 0.1868 0.1868 0.2180 0.3074 0.2997 0.2808 0.2800 0.2551 0.2551 0.2512 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.65340741 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402459.21132778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83092677 PAW double counting = 61712.92952526 -60091.43229059 entropy T*S EENTRO = -0.00430651 eigenvalues EBANDS = -2803.64269251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75261031 eV energy without entropy = -417.74830379 energy(sigma->0) = -417.75117480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12295 total energy-change (2. order) :-0.4284071E-01 (-0.9200321E-04) number of electron 674.0000009 magnetization 1.2924062 augmentation part 200.7720601 magnetization 0.7739903 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.640464 electrons x Angstroem Tr[quadrupol] -14402.904670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012000 eV added-field ion interaction 62.712715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62517E+00 rms(broyden)= 0.62515E+00 rms(prec ) = 0.73306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7763 4.5816 4.5816 1.8661 1.8661 1.5442 1.5442 0.6161 1.1628 1.1628 1.1761 0.8910 0.7648 0.7648 0.8119 0.6853 0.6853 0.6180 0.0191 0.3332 0.3332 0.0283 0.0541 0.4431 0.1709 0.1709 0.3892 0.1731 0.1897 0.2721 0.2721 0.3323 0.3323 0.3433 0.2239 0.3031 0.2466 0.2697 0.2697 0.2793 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.35299617 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402454.68998873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82969064 PAW double counting = 61712.66845095 -60091.16318555 entropy T*S EENTRO = -0.00458228 eigenvalues EBANDS = -2809.91297986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79545102 eV energy without entropy = -417.79086874 energy(sigma->0) = -417.79392359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16045 total energy-change (2. order) :-0.9617805E-01 (-0.5550161E-03) number of electron 674.0000009 magnetization 1.3585873 augmentation part 200.9105723 magnetization 1.0007201 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.690066 electrons x Angstroem Tr[quadrupol] -14402.380911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013931 eV added-field ion interaction 65.510817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76265E+00 rms(broyden)= 0.76246E+00 rms(prec ) = 0.89894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7600 4.5420 4.5420 1.9415 1.9415 1.4901 1.4901 0.6238 1.1525 1.1525 1.1862 0.7796 0.7796 0.8328 0.8328 0.6749 0.6749 0.6287 0.3598 0.3598 0.0351 0.0123 0.0123 0.0498 0.4431 0.3277 0.3277 0.3866 0.3455 0.3192 0.3192 0.1735 0.1756 0.1878 0.1989 0.2240 0.3009 0.2782 0.2782 0.2646 0.2646 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.14916716 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402441.08842540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84782575 PAW double counting = 61713.55963021 -60092.03149100 entropy T*S EENTRO = -0.00388056 eigenvalues EBANDS = -2826.44860287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89162907 eV energy without entropy = -417.88774851 energy(sigma->0) = -417.89033555 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11716 total energy-change (2. order) : 0.1251870E-01 (-0.6111188E-04) number of electron 674.0000009 magnetization 1.4116939 augmentation part 200.8939090 magnetization 1.0239924 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.687968 electrons x Angstroem Tr[quadrupol] -14402.471639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013846 eV added-field ion interaction 67.364190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74397E+00 rms(broyden)= 0.74397E+00 rms(prec ) = 0.87679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 4.5209 4.5209 1.9656 1.9656 1.4980 1.4980 0.5732 1.1887 1.1518 1.1518 0.7836 0.7836 0.8237 0.8237 0.1458 0.6813 0.6813 0.6260 0.0635 0.0226 0.4209 0.4209 0.0565 0.4432 0.1215 0.3906 0.2888 0.2888 0.3389 0.3259 0.3259 0.1725 0.1743 0.1875 0.2059 0.3011 0.2842 0.2842 0.2656 0.2656 0.2630 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.00262554 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402441.66948205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83071511 PAW double counting = 61713.23579442 -60091.70653688 entropy T*S EENTRO = -0.00403250 eigenvalues EBANDS = -2827.69234163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87911036 eV energy without entropy = -417.87507786 energy(sigma->0) = -417.87776620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11453 total energy-change (2. order) : 0.2114950E-01 (-0.4325283E-04) number of electron 674.0000009 magnetization 1.4845957 augmentation part 200.8822341 magnetization 1.0913643 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.688694 electrons x Angstroem Tr[quadrupol] -14402.547334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013876 eV added-field ion interaction 69.490073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73206E+00 rms(broyden)= 0.73206E+00 rms(prec ) = 0.86257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7603 4.7073 4.4429 2.0768 2.0768 1.5238 1.5238 0.4993 1.2035 1.1167 1.1167 0.8564 0.8564 0.8428 0.8428 0.2891 0.2891 0.6633 0.6633 0.6571 0.5225 0.5225 0.0172 0.4436 0.0666 0.0716 0.3905 0.3078 0.3078 0.1477 0.3435 0.3247 0.3247 0.1725 0.1752 0.1990 0.2060 0.2976 0.2692 0.2692 0.2780 0.2780 0.2588 0.2522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.12847862 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402441.53150089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82737117 PAW double counting = 61712.70307978 -60091.16630684 entropy T*S EENTRO = -0.00421292 eigenvalues EBANDS = -2829.93901743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85796086 eV energy without entropy = -417.85374794 energy(sigma->0) = -417.85655656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13311 total energy-change (2. order) : 0.9268138E-01 (-0.1003470E-03) number of electron 674.0000009 magnetization 1.4704262 augmentation part 200.7827413 magnetization 1.0111804 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.672296 electrons x Angstroem Tr[quadrupol] -14402.620308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013223 eV added-field ion interaction 67.835549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63456E+00 rms(broyden)= 0.63449E+00 rms(prec ) = 0.74349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7670 5.0339 4.2611 2.1879 2.1879 1.5655 1.5655 0.5025 1.3008 0.9148 0.9148 1.0453 1.0453 0.9039 0.9039 0.5806 0.5806 0.6753 0.6753 0.6594 0.1533 0.1533 0.0178 0.0505 0.2326 0.2326 0.4396 0.3890 0.3890 0.3839 0.3642 0.1697 0.1721 0.1750 0.2064 0.2401 0.2401 0.2991 0.2991 0.2977 0.2511 0.2609 0.2769 0.2769 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1421.47460762 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402444.86061532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82286293 PAW double counting = 61711.22710224 -60089.68261324 entropy T*S EENTRO = -0.00568859 eigenvalues EBANDS = -2824.86508277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76527949 eV energy without entropy = -417.75959089 energy(sigma->0) = -417.76338329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12349 total energy-change (2. order) : 0.4831946E-01 (-0.5637265E-04) number of electron 674.0000009 magnetization 1.2041259 augmentation part 200.7276019 magnetization 0.7256602 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.662723 electrons x Angstroem Tr[quadrupol] -14402.676878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012849 eV added-field ion interaction 66.869640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58737E+00 rms(broyden)= 0.58733E+00 rms(prec ) = 0.68359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 3.2453 3.2453 2.1893 1.4204 1.4204 1.3652 1.3652 0.4082 1.0959 1.0959 0.8732 0.8732 0.4996 0.4996 0.6622 0.6622 0.6923 0.1071 0.1071 0.0105 0.5390 0.5390 0.0329 0.2733 0.2733 0.3961 0.1763 0.1763 0.1875 0.3454 0.3454 0.3398 0.2976 0.2871 0.2871 0.2400 0.2678 0.2585 0.2535 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.50907288 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402446.94415029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82327566 PAW double counting = 61710.17531808 -60088.62947658 entropy T*S EENTRO = -0.00588114 eigenvalues EBANDS = -2821.76926628 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71696002 eV energy without entropy = -417.71107889 energy(sigma->0) = -417.71499964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17163 total energy-change (2. order) :-0.5801647E+00 (-0.2351565E-02) number of electron 674.0000009 magnetization 1.2134497 augmentation part 201.0564164 magnetization 0.9609417 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.781619 electrons x Angstroem Tr[quadrupol] -14400.960109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017873 eV added-field ion interaction 69.538148 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91749E+00 rms(broyden)= 0.91708E+00 rms(prec ) = 0.10770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6901 3.2054 3.2054 2.1832 1.5202 1.5202 0.7301 1.4206 1.2925 1.1465 1.1465 0.9355 0.4580 0.4580 0.7710 0.6820 0.6820 0.6785 0.0706 0.0706 0.0159 0.5423 0.5423 0.0319 0.3173 0.3173 0.4089 0.1675 0.3531 0.3531 0.1778 0.1890 0.2010 0.3402 0.2904 0.2904 0.2969 0.2468 0.2468 0.2581 0.2645 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1423.17255666 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402406.67507449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94256699 PAW double counting = 61715.59512868 -60094.03992158 entropy T*S EENTRO = -0.00297144 eigenvalues EBANDS = -2865.41355721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.29712476 eV energy without entropy = -418.29415332 energy(sigma->0) = -418.29613428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 87) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12028 total energy-change (2. order) : 0.3717189E-01 (-0.9000446E-04) number of electron 674.0000009 magnetization 1.2134886 augmentation part 201.0522707 magnetization 0.9564302 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.777302 electrons x Angstroem Tr[quadrupol] -14401.012022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017676 eV added-field ion interaction 69.154097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91163E+00 rms(broyden)= 0.91161E+00 rms(prec ) = 0.10707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6822 3.2258 3.2258 2.1710 1.5152 1.5152 0.8061 1.4385 1.2368 1.2368 1.1831 0.9419 0.5322 0.5322 0.7613 0.6818 0.6818 0.6802 0.5458 0.5458 0.0297 0.0186 0.0186 0.0592 0.3113 0.3113 0.4083 0.1196 0.1651 0.1725 0.1725 0.1934 0.3526 0.3526 0.3465 0.2333 0.2479 0.2582 0.2663 0.2760 0.2932 0.2932 0.2966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.78870248 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402407.80066020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94608108 PAW double counting = 61715.28962333 -60093.73621366 entropy T*S EENTRO = -0.00308578 eigenvalues EBANDS = -2863.86854776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.25995287 eV energy without entropy = -418.25686709 energy(sigma->0) = -418.25892428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 88) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7373 total energy-change (2. order) : 0.5929410E-02 (-0.3264966E-05) number of electron 674.0000009 magnetization 1.1931946 augmentation part 201.0518278 magnetization 0.9361123 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.776690 electrons x Angstroem Tr[quadrupol] -14401.020479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017648 eV added-field ion interaction 69.099675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91100E+00 rms(broyden)= 0.91100E+00 rms(prec ) = 0.10700E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6761 3.2246 3.2246 2.1964 1.4849 1.4849 0.6781 1.4402 1.2592 1.2592 1.1095 0.9380 0.6654 0.6654 0.8308 0.7295 0.7295 0.6598 0.1303 0.1303 0.5408 0.5408 0.0035 0.0214 0.0791 0.0791 0.3100 0.3100 0.4050 0.3506 0.3506 0.3499 0.1679 0.1755 0.1755 0.2035 0.2263 0.2479 0.2970 0.2970 0.2943 0.2601 0.2683 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.73430893 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402407.97636720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94656635 PAW double counting = 61715.21950968 -60093.66659270 entropy T*S EENTRO = -0.00307583 eigenvalues EBANDS = -2863.63252034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.25402346 eV energy without entropy = -418.25094763 energy(sigma->0) = -418.25299818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 89) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10027 total energy-change (2. order) : 0.2386881E-01 (-0.1832448E-04) number of electron 674.0000009 magnetization 1.1901452 augmentation part 201.0501656 magnetization 0.9390839 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.774686 electrons x Angstroem Tr[quadrupol] -14401.025116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017557 eV added-field ion interaction 68.921386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90762E+00 rms(broyden)= 0.90762E+00 rms(prec ) = 0.10657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6844 3.1865 3.1865 2.3604 1.5543 1.5543 1.4232 1.2586 1.2586 0.5090 1.1310 0.8118 0.8118 0.3386 0.9403 0.8288 0.7461 0.7461 0.1272 0.6578 0.5400 0.5400 0.0150 0.0479 0.3065 0.3065 0.2273 0.2273 0.3994 0.1358 0.1759 0.1736 0.1736 0.1950 0.3550 0.3218 0.3218 0.3368 0.2339 0.2941 0.2941 0.2795 0.2727 0.2539 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.55611032 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402408.22105194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95332872 PAW double counting = 61714.90816172 -60093.36721818 entropy T*S EENTRO = -0.00307839 eigenvalues EBANDS = -2863.18055455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.23015465 eV energy without entropy = -418.22707627 energy(sigma->0) = -418.22912852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 90) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6439 total energy-change (2. order) : 0.3268816E-02 (-0.6472419E-06) number of electron 674.0000009 magnetization 1.3968389 augmentation part 201.0498125 magnetization 1.1466581 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.774293 electrons x Angstroem Tr[quadrupol] -14401.026290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017539 eV added-field ion interaction 68.886382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90706E+00 rms(broyden)= 0.90706E+00 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 3.8295 2.2034 2.2034 1.4666 1.4666 0.9286 1.4259 1.2118 0.8898 0.8898 0.8941 0.8941 0.3186 0.3186 0.7893 0.7250 0.6004 0.0260 0.3959 0.3959 0.4489 0.4489 0.0474 0.1435 0.1435 0.3543 0.3543 0.2450 0.2450 0.1766 0.1766 0.1736 0.1928 0.3105 0.3105 0.2935 0.2804 0.2478 0.2582 0.2657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.52112427 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402408.27483581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95382483 PAW double counting = 61714.84982821 -60093.30989275 entropy T*S EENTRO = -0.00308257 eigenvalues EBANDS = -2863.08799967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.22688584 eV energy without entropy = -418.22380327 energy(sigma->0) = -418.22585831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 91) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17760 total energy-change (2. order) : 0.6153156E+00 (-0.8900375E-02) number of electron 674.0000009 magnetization 1.3843723 augmentation part 200.5031732 magnetization 0.9353983 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.534378 electrons x Angstroem Tr[quadrupol] -14404.143690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008354 eV added-field ion interaction 55.513816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38673E+00 rms(broyden)= 0.38393E+00 rms(prec ) = 0.44350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6725 3.6880 2.2728 2.2728 1.0207 1.3583 1.3583 1.4362 1.2231 0.9845 0.9845 0.4320 0.4320 0.9109 0.9109 0.8117 0.7801 0.0370 0.5703 0.4302 0.4302 0.5030 0.0378 0.0808 0.0808 0.3344 0.3344 0.3994 0.2468 0.2468 0.3459 0.1510 0.1748 0.1748 0.1941 0.3046 0.3046 0.2849 0.2448 0.2561 0.2561 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.15774318 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402492.99732442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83892857 PAW double counting = 61709.69819160 -60088.13566616 entropy T*S EENTRO = -0.00468534 eigenvalues EBANDS = -2764.29290533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61157026 eV energy without entropy = -417.60688492 energy(sigma->0) = -417.61000848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 92) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17276 total energy-change (2. order) : 0.9211779E-01 (-0.2119121E-02) number of electron 674.0000009 magnetization 1.3548764 augmentation part 200.4453238 magnetization 1.0348396 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.447426 electrons x Angstroem Tr[quadrupol] -14404.596903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005857 eV added-field ion interaction 41.141002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34769E+00 rms(broyden)= 0.34741E+00 rms(prec ) = 0.38731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 3.1267 3.1267 2.5281 1.0409 1.2124 1.2124 1.4504 0.6139 0.6139 1.2223 1.0057 1.0057 0.9412 0.9412 0.8194 0.7794 0.0790 0.5718 0.4369 0.4369 0.0116 0.0587 0.0587 0.4574 0.2891 0.2891 0.3848 0.3392 0.3392 0.1468 0.3443 0.1739 0.1739 0.1938 0.2639 0.2639 0.2995 0.2484 0.2484 0.2746 0.2746 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.78742717 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402516.37621145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83827825 PAW double counting = 61706.94830568 -60085.39338699 entropy T*S EENTRO = -0.00302384 eigenvalues EBANDS = -2726.44498894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51945248 eV energy without entropy = -417.51642864 energy(sigma->0) = -417.51844453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 93) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16385 total energy-change (2. order) : 0.1120863E+00 (-0.1136772E-02) number of electron 674.0000009 magnetization 1.1937105 augmentation part 200.4167006 magnetization 0.9613184 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.381751 electrons x Angstroem Tr[quadrupol] -14405.047454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004263 eV added-field ion interaction 32.824177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34459E+00 rms(broyden)= 0.34455E+00 rms(prec ) = 0.37490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6794 3.2761 3.2761 2.4894 1.0208 1.2167 1.2167 1.4463 0.7420 0.7420 1.2186 0.9969 0.9969 0.9527 0.9527 0.1609 0.8154 0.7849 0.5625 0.3583 0.3583 0.0353 0.0353 0.0145 0.4775 0.3964 0.3964 0.1150 0.2558 0.2558 0.3813 0.1717 0.1717 0.3437 0.1939 0.2202 0.2416 0.2416 0.2628 0.2628 0.2968 0.2968 0.2932 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.47219457 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402534.99678263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87106278 PAW double counting = 61705.66612468 -60084.10724737 entropy T*S EENTRO = -0.00250877 eigenvalues EBANDS = -2699.43435705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40736615 eV energy without entropy = -417.40485738 energy(sigma->0) = -417.40652989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 94) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14732 total energy-change (2. order) : 0.2757412E-01 (-0.5548990E-03) number of electron 674.0000009 magnetization 1.0585039 augmentation part 200.4238235 magnetization 0.8705195 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.364693 electrons x Angstroem Tr[quadrupol] -14405.005152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003891 eV added-field ion interaction 28.093164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35252E+00 rms(broyden)= 0.35251E+00 rms(prec ) = 0.38346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6893 3.2254 3.2254 2.4733 0.9815 1.3271 1.3271 1.4670 1.1107 1.1107 1.2024 0.7972 0.7972 0.3928 0.9613 0.9613 0.8318 0.7819 0.5425 0.5425 0.5448 0.3143 0.3143 0.0225 0.0338 0.0338 0.4178 0.2523 0.2523 0.1322 0.3557 0.3557 0.3422 0.1732 0.1732 0.1862 0.3161 0.2895 0.2746 0.2746 0.2678 0.2222 0.2423 0.2423 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.74155486 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402538.78718218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87997483 PAW double counting = 61706.51654919 -60084.95652720 entropy T*S EENTRO = -0.00268765 eigenvalues EBANDS = -2690.89562153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37979203 eV energy without entropy = -417.37710439 energy(sigma->0) = -417.37889615 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 95) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13776 total energy-change (2. order) :-0.2097055E-01 (-0.2150889E-03) number of electron 674.0000009 magnetization 0.3052194 augmentation part 200.4438075 magnetization 0.1113480 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.372418 electrons x Angstroem Tr[quadrupol] -14404.822260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004058 eV added-field ion interaction 27.577113 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36078E+00 rms(broyden)= 0.36077E+00 rms(prec ) = 0.39551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6439 3.1959 2.2510 2.2510 0.8341 1.2739 1.2739 1.1596 0.9831 0.9831 0.2358 0.4930 0.4930 0.9473 0.8842 0.8104 0.8104 0.6714 0.6714 0.5764 0.0017 0.0736 0.0736 0.4301 0.3029 0.3029 0.3915 0.1331 0.3464 0.1671 0.1763 0.1763 0.3203 0.2917 0.2917 0.1975 0.2630 0.2630 0.2701 0.2456 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.22533688 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402535.24412543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85718085 PAW double counting = 61707.54395434 -60085.98155967 entropy T*S EENTRO = -0.00319574 eigenvalues EBANDS = -2693.92250146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40076259 eV energy without entropy = -417.39756685 energy(sigma->0) = -417.39969734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 96) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) : 0.1130696E+01 (-0.5807379E-01) number of electron 674.0000009 magnetization 0.1701156 augmentation part 200.3611724 magnetization 0.5759237 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.008058 electrons x Angstroem Tr[quadrupol] -14408.563774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.548579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69842E+00 rms(broyden)= 0.69839E+00 rms(prec ) = 0.70539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6268 3.1381 2.2934 2.2934 0.8339 1.2237 1.2237 1.1688 0.6999 0.6999 0.9280 0.9280 0.6722 0.6722 0.2030 0.7977 0.7977 0.7070 0.7070 0.5678 0.0030 0.1469 0.1469 0.0576 0.3406 0.3406 0.4091 0.1082 0.3651 0.3399 0.3018 0.3018 0.1474 0.1712 0.1712 0.1979 0.3078 0.2360 0.2555 0.2555 0.2703 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.10370063 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402643.35003650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42065165 PAW double counting = 61711.34696847 -60089.84286265 entropy T*S EENTRO = 0.00058440 eigenvalues EBANDS = -2557.07322025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27006659 eV energy without entropy = -416.27065099 energy(sigma->0) = -416.27026139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 97) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16107 total energy-change (2. order) :-0.3626999E-01 (-0.4250071E-03) number of electron 674.0000009 magnetization 0.1357275 augmentation part 200.3703363 magnetization 0.5601787 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.006767 electrons x Angstroem Tr[quadrupol] -14408.414516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.440514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68423E+00 rms(broyden)= 0.68423E+00 rms(prec ) = 0.69228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6217 3.0876 2.2913 2.2913 1.2435 1.2435 0.7554 0.7554 0.4488 0.4488 1.1878 0.7676 0.7676 0.9213 0.9213 0.7624 0.7624 0.7887 0.7887 0.5897 0.0626 0.0626 0.0047 0.4488 0.0474 0.3008 0.3008 0.3661 0.2413 0.2413 0.1459 0.1708 0.1708 0.3419 0.3313 0.2213 0.2213 0.2857 0.2857 0.2510 0.2510 0.2681 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09279400 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402638.46841095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42385935 PAW double counting = 61710.68763351 -60089.16904079 entropy T*S EENTRO = 0.00095340 eigenvalues EBANDS = -2562.99827275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30633658 eV energy without entropy = -416.30728998 energy(sigma->0) = -416.30665438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 98) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) : 0.3583043E-02 (-0.3423150E-04) number of electron 674.0000009 magnetization 0.1565634 augmentation part 200.3645451 magnetization 0.6022159 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.005957 electrons x Angstroem Tr[quadrupol] -14408.510703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.369991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68295E+00 rms(broyden)= 0.68295E+00 rms(prec ) = 0.69043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 3.1632 3.1632 2.3005 1.1753 1.1753 1.2918 1.2918 1.2070 1.2070 0.4174 0.4174 0.9476 0.9476 0.9003 0.7893 0.7641 0.6256 0.6256 0.6291 0.3165 0.3165 0.0020 0.4534 0.0845 0.0845 0.2952 0.2952 0.3690 0.2005 0.2005 0.3520 0.3315 0.1415 0.1725 0.1725 0.2049 0.2049 0.3009 0.2744 0.2744 0.2546 0.2546 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.28228968 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402640.79245219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42667200 PAW double counting = 61709.52565351 -60088.00733635 entropy T*S EENTRO = 0.00107331 eigenvalues EBANDS = -2559.86280114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30275354 eV energy without entropy = -416.30382685 energy(sigma->0) = -416.30311131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 99) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7538 total energy-change (2. order) : 0.1504717E-02 (-0.5877521E-05) number of electron 674.0000009 magnetization 0.1637428 augmentation part 200.3660065 magnetization 0.6005025 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.003883 electrons x Angstroem Tr[quadrupol] -14408.468858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.241215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68462E+00 rms(broyden)= 0.68462E+00 rms(prec ) = 0.69222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6786 3.3863 3.3863 2.2342 1.5356 1.5356 1.2119 1.2119 0.4980 1.1654 0.2876 0.9585 0.9585 0.9082 0.9082 0.7954 0.7954 0.2626 0.2626 0.6573 0.5879 0.5879 0.0025 0.0798 0.0798 0.3711 0.3711 0.3892 0.3892 0.2788 0.2788 0.1448 0.3472 0.3472 0.1681 0.1681 0.1842 0.1956 0.3055 0.2979 0.2657 0.2657 0.2807 0.2502 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.41106572 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402639.88670867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42617129 PAW double counting = 61710.12096854 -60088.60250269 entropy T*S EENTRO = 0.00101921 eigenvalues EBANDS = -2560.89540988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30124882 eV energy without entropy = -416.30226804 energy(sigma->0) = -416.30158856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 100) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) : 0.1321603E-01 (-0.2473857E-04) number of electron 674.0000009 magnetization 0.2811119 augmentation part 200.3632855 magnetization 0.7240185 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.010869 electrons x Angstroem Tr[quadrupol] -14408.550772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.675133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68609E+00 rms(broyden)= 0.68609E+00 rms(prec ) = 0.69337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6280 2.7792 2.7792 2.1648 1.1172 1.1172 1.1476 1.1476 1.0928 0.3307 0.3307 0.6280 0.6280 0.8028 0.8084 0.8084 0.7519 0.7519 0.5305 0.5305 0.0283 0.1048 0.1048 0.3237 0.3237 0.0606 0.3175 0.3175 0.3626 0.3595 0.1625 0.1625 0.1657 0.1858 0.2384 0.2384 0.3104 0.2961 0.2961 0.2581 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97714467 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402642.35810102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43565947 PAW double counting = 61709.41587491 -60087.90259173 entropy T*S EENTRO = 0.00094181 eigenvalues EBANDS = -2557.98110855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.28803279 eV energy without entropy = -416.28897460 energy(sigma->0) = -416.28834673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 101) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15439 total energy-change (2. order) : 0.4275154E-01 (-0.2453020E-03) number of electron 674.0000009 magnetization 0.4102277 augmentation part 200.3508941 magnetization 0.8491430 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.039063 electrons x Angstroem Tr[quadrupol] -14408.832786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -2.426393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68831E+00 rms(broyden)= 0.68831E+00 rms(prec ) = 0.69469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6286 2.7736 2.7736 2.1463 1.0870 1.0870 1.2055 1.2055 0.3922 0.3922 1.0758 0.7223 0.7223 0.8043 0.8043 0.8054 0.7485 0.7485 0.0406 0.5357 0.5357 0.3585 0.3585 0.0615 0.0615 0.1152 0.3263 0.3263 0.3613 0.3539 0.3539 0.1675 0.1675 0.2109 0.2109 0.1669 0.1862 0.3001 0.2851 0.2851 0.2606 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22584370 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402650.97877233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45545361 PAW double counting = 61708.99838668 -60087.50874971 entropy T*S EENTRO = 0.00079623 eigenvalues EBANDS = -2547.56238707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24528125 eV energy without entropy = -416.24607748 energy(sigma->0) = -416.24554666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 102) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16403 total energy-change (2. order) : 0.5899126E-01 (-0.4256017E-03) number of electron 674.0000009 magnetization 0.4857131 augmentation part 200.3424661 magnetization 0.9088547 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.072341 electrons x Angstroem Tr[quadrupol] -14409.135281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -4.493429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69515E+00 rms(broyden)= 0.69514E+00 rms(prec ) = 0.70093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6371 2.8062 2.8062 2.1419 1.0977 1.0977 1.2477 1.2477 1.1518 0.8356 0.8356 0.3482 0.3482 0.8150 0.7966 0.7966 0.7333 0.7333 0.4537 0.4537 0.5502 0.5502 0.0202 0.0227 0.0665 0.3089 0.3089 0.3319 0.3319 0.3582 0.3531 0.3531 0.1521 0.1521 0.1753 0.1753 0.1858 0.2290 0.2569 0.2590 0.3018 0.2836 0.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.15869909 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402660.40116522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48046440 PAW double counting = 61708.77753794 -60087.32395715 entropy T*S EENTRO = 0.00043612 eigenvalues EBANDS = -2536.00245282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18629000 eV energy without entropy = -416.18672611 energy(sigma->0) = -416.18643537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 103) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16143 total energy-change (2. order) : 0.6794423E-01 (-0.4953613E-03) number of electron 674.0000009 magnetization 0.5242235 augmentation part 200.3309854 magnetization 0.9442681 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.113008 electrons x Angstroem Tr[quadrupol] -14409.594547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -7.019419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69667E+00 rms(broyden)= 0.69667E+00 rms(prec ) = 0.70158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6603 2.8259 2.8259 2.1711 1.3035 1.3035 1.4081 1.4081 1.1601 0.2834 0.2834 0.8726 0.8726 0.6125 0.6125 0.8225 0.7735 0.7735 0.7567 0.7567 0.0178 0.5403 0.5403 0.0284 0.0882 0.4274 0.4274 0.3198 0.3198 0.1608 0.1608 0.1685 0.1864 0.1864 0.3654 0.3539 0.3539 0.2291 0.3020 0.2914 0.2914 0.2611 0.2663 0.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.63248931 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402673.00770548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50598672 PAW double counting = 61706.94037184 -60085.52375428 entropy T*S EENTRO = 0.00057302 eigenvalues EBANDS = -2520.79045454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11834577 eV energy without entropy = -416.11891879 energy(sigma->0) = -416.11853677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 104) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17716 total energy-change (2. order) : 0.1398964E+00 (-0.2607667E-02) number of electron 674.0000009 magnetization 0.5293704 augmentation part 200.3102349 magnetization 0.9592888 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.213121 electrons x Angstroem Tr[quadrupol] -14410.695762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001329 eV added-field ion interaction -13.237879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69885E+00 rms(broyden)= 0.69885E+00 rms(prec ) = 0.70239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 3.0352 2.7090 2.1927 1.5096 1.5096 1.4366 1.4366 1.1380 0.7254 0.7254 0.8935 0.8935 0.2856 0.2070 0.8531 0.8531 0.8270 0.7127 0.7127 0.0138 0.5011 0.5011 0.5222 0.5222 0.0296 0.1142 0.2802 0.2802 0.1674 0.1674 0.1700 0.1710 0.1791 0.3613 0.3613 0.3685 0.3517 0.2282 0.3147 0.2542 0.2628 0.2992 0.2815 0.2815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.41307419 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402702.71784801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55837003 PAW double counting = 61699.59680426 -60078.25819587 entropy T*S EENTRO = 0.00100687 eigenvalues EBANDS = -2484.69580848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.97844936 eV energy without entropy = -415.97945623 energy(sigma->0) = -415.97878498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 105) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17585 total energy-change (2. order) : 0.1035945E+00 (-0.1951114E-02) number of electron 674.0000009 magnetization 0.8296829 augmentation part 200.2956166 magnetization 1.2669594 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.301020 electrons x Angstroem Tr[quadrupol] -14411.565423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002651 eV added-field ion interaction -18.697640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70918E+00 rms(broyden)= 0.70918E+00 rms(prec ) = 0.71217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6908 3.6399 2.2815 1.6632 1.6632 1.9019 1.1676 1.1676 0.9410 0.9410 0.9469 0.9469 0.9049 0.8642 0.2915 0.2915 0.7492 0.6343 0.6343 0.4867 0.4867 0.5593 0.0103 0.0231 0.3972 0.3972 0.1402 0.1402 0.3666 0.1556 0.1723 0.1879 0.3326 0.3224 0.3151 0.2832 0.2370 0.2370 0.2692 0.2387 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.95199097 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402727.17045832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59759035 PAW double counting = 61692.00580334 -60070.72154896 entropy T*S EENTRO = 0.00096395 eigenvalues EBANDS = -2454.66334386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87485488 eV energy without entropy = -415.87581883 energy(sigma->0) = -415.87517620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 106) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17492 total energy-change (2. order) :-0.1272514E+00 (-0.1571872E-02) number of electron 674.0000009 magnetization 0.7739848 augmentation part 200.3145817 magnetization 1.1446705 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.188907 electrons x Angstroem Tr[quadrupol] -14410.460045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001044 eV added-field ion interaction -11.733835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69606E+00 rms(broyden)= 0.69606E+00 rms(prec ) = 0.70049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6818 3.5671 2.2375 1.7367 1.7367 1.9191 1.2103 1.2103 0.9486 0.9486 0.9417 0.9417 0.9049 0.8591 0.7475 0.6121 0.6121 0.4843 0.4843 0.2698 0.2698 0.5538 0.0184 0.0184 0.4002 0.3833 0.3833 0.3135 0.3135 0.1558 0.1558 0.1606 0.1754 0.1868 0.2272 0.2272 0.3275 0.2980 0.2292 0.2691 0.2691 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.91740264 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402698.02695560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57286644 PAW double counting = 61699.43243951 -60078.15350428 entropy T*S EENTRO = -0.00023070 eigenvalues EBANDS = -2490.86827195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00210631 eV energy without entropy = -416.00187561 energy(sigma->0) = -416.00202941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 107) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15479 total energy-change (2. order) :-0.1000793E-01 (-0.2258232E-03) number of electron 674.0000009 magnetization 0.7903738 augmentation part 200.3239367 magnetization 1.1754367 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.163729 electrons x Angstroem Tr[quadrupol] -14410.288394 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000784 eV added-field ion interaction -10.169902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69321E+00 rms(broyden)= 0.69321E+00 rms(prec ) = 0.69821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6851 3.6752 2.1617 1.7108 1.7108 1.6051 1.3925 1.3925 1.0418 1.0418 0.7921 0.7921 0.9092 0.8958 0.8055 0.8055 0.7696 0.6324 0.6324 0.1928 0.1928 0.5365 0.0099 0.0099 0.4643 0.4030 0.3367 0.3367 0.3654 0.1538 0.1538 0.1492 0.1793 0.1793 0.1804 0.3110 0.3271 0.2754 0.2754 0.2619 0.2343 0.2343 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.48159571 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402692.83551707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61367930 PAW double counting = 61700.96324411 -60079.69322322 entropy T*S EENTRO = -0.00028976 eigenvalues EBANDS = -2497.66575094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.01211425 eV energy without entropy = -416.01182448 energy(sigma->0) = -416.01201766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 108) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13476 total energy-change (2. order) : 0.3102933E-01 (-0.1575162E-03) number of electron 674.0000009 magnetization 0.6931282 augmentation part 200.3152359 magnetization 1.0761634 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.197529 electrons x Angstroem Tr[quadrupol] -14410.595021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001141 eV added-field ion interaction -12.269374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69913E+00 rms(broyden)= 0.69913E+00 rms(prec ) = 0.70351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7009 4.0877 2.1776 1.7498 1.7498 1.4814 1.4814 1.6113 1.2298 1.2298 0.8049 0.8049 0.9119 0.8567 0.8567 0.8120 0.7781 0.0983 0.5738 0.5738 0.2789 0.2789 0.0334 0.0334 0.5283 0.4171 0.4171 0.1413 0.1413 0.4002 0.1657 0.1657 0.1813 0.3021 0.3021 0.3465 0.2093 0.3169 0.2964 0.2964 0.2683 0.2683 0.2374 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.38176555 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402701.44888425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60164755 PAW double counting = 61698.99220374 -60077.72355449 entropy T*S EENTRO = -0.00013539 eigenvalues EBANDS = -2486.90827526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98108492 eV energy without entropy = -415.98094953 energy(sigma->0) = -415.98103979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 109) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17876 total energy-change (2. order) : 0.2026162E+00 (-0.8563048E-02) number of electron 674.0000009 magnetization 0.6742366 augmentation part 200.2682527 magnetization 1.0836509 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.443861 electrons x Angstroem Tr[quadrupol] -14412.893474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005764 eV added-field ion interaction -26.245831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74069E+00 rms(broyden)= 0.74069E+00 rms(prec ) = 0.74322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7208 4.3051 2.0495 2.0495 2.1905 1.4835 1.4835 1.6781 1.2486 1.2486 0.8479 0.8479 0.9311 0.9311 0.9057 0.8105 0.7412 0.2705 0.2705 0.5705 0.5705 0.5367 0.0149 0.0149 0.3177 0.3177 0.3735 0.3735 0.3973 0.3686 0.3686 0.2594 0.2594 0.1414 0.1414 0.1471 0.1795 0.1795 0.3311 0.3083 0.2130 0.2384 0.2773 0.2567 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.40068642 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402764.34359120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58149100 PAW double counting = 61682.70141325 -60061.46645218 entropy T*S EENTRO = 0.00057702 eigenvalues EBANDS = -2409.77674063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77846868 eV energy without entropy = -415.77904570 energy(sigma->0) = -415.77866102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 110) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15188 total energy-change (2. order) : 0.1977960E-01 (-0.1882323E-03) number of electron 674.0000009 magnetization 0.6388950 augmentation part 200.2645956 magnetization 1.0521453 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.462901 electrons x Angstroem Tr[quadrupol] -14413.067272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006269 eV added-field ion interaction -27.371678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74349E+00 rms(broyden)= 0.74349E+00 rms(prec ) = 0.74593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6825 3.3284 1.8482 1.8482 1.6281 1.6281 1.4963 1.4963 1.0826 1.0826 0.8217 0.8217 0.8548 0.8053 0.3138 0.3138 0.7068 0.7068 0.6005 0.6005 0.0316 0.0316 0.4126 0.4126 0.1059 0.4291 0.1525 0.1649 0.1649 0.1808 0.3737 0.3099 0.3099 0.3111 0.3111 0.3384 0.2385 0.2490 0.2490 0.2657 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.27433512 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402769.18277213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58519420 PAW double counting = 61681.35011949 -60060.11488864 entropy T*S EENTRO = 0.00065671 eigenvalues EBANDS = -2403.79548148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.75868908 eV energy without entropy = -415.75934580 energy(sigma->0) = -415.75890799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 111) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17910 total energy-change (2. order) :-0.2508044E+00 (-0.8694482E-02) number of electron 674.0000009 magnetization 0.8688394 augmentation part 200.3330779 magnetization 1.3234692 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.245147 electrons x Angstroem Tr[quadrupol] -14410.771978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001758 eV added-field ion interaction -13.764270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76671E+00 rms(broyden)= 0.76669E+00 rms(prec ) = 0.77487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6726 3.1563 1.9062 1.9062 1.6196 1.6196 1.4942 1.4942 1.0782 1.0782 0.8507 0.8507 0.8703 0.3207 0.3207 0.8051 0.7076 0.7076 0.6052 0.6052 0.0317 0.0317 0.4164 0.4164 0.4163 0.1045 0.3747 0.3563 0.3323 0.3323 0.3084 0.3084 0.1522 0.1522 0.1610 0.1824 0.2024 0.2415 0.2492 0.2595 0.2775 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.88625366 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402709.40035274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63750400 PAW double counting = 61702.99698271 -60081.86449703 entropy T*S EENTRO = -0.00047440 eigenvalues EBANDS = -2477.38905736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00949352 eV energy without entropy = -416.00901912 energy(sigma->0) = -416.00933538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 112) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17893 total energy-change (2. order) : 0.1717593E+00 (-0.7315175E-02) number of electron 674.0000009 magnetization 0.8257097 augmentation part 200.2802273 magnetization 1.2343349 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.464442 electrons x Angstroem Tr[quadrupol] -14412.974869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006310 eV added-field ion interaction -24.691366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78926E+00 rms(broyden)= 0.78926E+00 rms(prec ) = 0.79467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6754 3.2232 2.0534 1.6599 1.6599 1.6496 1.6496 1.6845 1.0398 1.0398 0.8889 0.8889 0.8692 0.3118 0.3118 0.8066 0.7095 0.7095 0.5982 0.5982 0.5660 0.4155 0.4155 0.0323 0.0323 0.4273 0.1091 0.3751 0.1558 0.1558 0.1496 0.1767 0.1767 0.2982 0.2982 0.3333 0.2990 0.2990 0.2440 0.2530 0.2565 0.2723 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.95460493 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402766.17330472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59926063 PAW double counting = 61688.88497439 -60067.80108618 entropy T*S EENTRO = -0.00012527 eigenvalues EBANDS = -2409.42620564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83773422 eV energy without entropy = -415.83760895 energy(sigma->0) = -415.83769246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 113) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15010 total energy-change (2. order) :-0.3336578E-01 (-0.2768380E-03) number of electron 674.0000009 magnetization 0.7873793 augmentation part 200.2898893 magnetization 1.2065323 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.436026 electrons x Angstroem Tr[quadrupol] -14412.614393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005562 eV added-field ion interaction -23.180694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78902E+00 rms(broyden)= 0.78902E+00 rms(prec ) = 0.79402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6911 3.4058 2.1806 1.8843 1.8843 1.6976 1.6976 1.5398 0.9468 0.9468 0.9516 0.9516 0.8878 0.8878 0.8003 0.6645 0.6645 0.2423 0.2423 0.6778 0.6190 0.4642 0.4642 0.0293 0.0293 0.4784 0.1094 0.4014 0.1495 0.1703 0.1703 0.1656 0.1799 0.3553 0.3352 0.3007 0.3007 0.2776 0.2776 0.2336 0.2549 0.2562 0.2676 0.2745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.46602589 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402756.31598437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57316159 PAW double counting = 61689.73362684 -60068.62742286 entropy T*S EENTRO = -0.00002347 eigenvalues EBANDS = -2420.82463126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87109999 eV energy without entropy = -415.87107652 energy(sigma->0) = -415.87109217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 114) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14623 total energy-change (2. order) : 0.2901155E-01 (-0.2251485E-03) number of electron 674.0000009 magnetization 0.7154737 augmentation part 200.2809373 magnetization 1.1399069 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.466937 electrons x Angstroem Tr[quadrupol] -14413.023374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006378 eV added-field ion interaction -24.823992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77802E+00 rms(broyden)= 0.77802E+00 rms(prec ) = 0.78275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7021 3.4597 2.0173 2.0173 2.0017 1.7329 1.7329 1.4478 1.4478 0.8946 0.8946 0.9820 0.9820 0.9752 0.6977 0.6977 0.7966 0.7373 0.2235 0.2235 0.6119 0.4760 0.4760 0.0481 0.0126 0.4836 0.1027 0.3932 0.3932 0.1510 0.1702 0.1702 0.1736 0.1736 0.3500 0.2991 0.2991 0.3097 0.2763 0.2763 0.2302 0.2512 0.2640 0.2640 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.82191127 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402766.64125939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59202759 PAW double counting = 61686.98429747 -60065.87455508 entropy T*S EENTRO = 0.00014739 eigenvalues EBANDS = -2408.84880533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.84208845 eV energy without entropy = -415.84223584 energy(sigma->0) = -415.84213758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 115) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17339 total energy-change (2. order) : 0.5757411E-01 (-0.1835064E-02) number of electron 674.0000009 magnetization 0.6049419 augmentation part 200.2519524 magnetization 1.0173369 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.563006 electrons x Angstroem Tr[quadrupol] -14414.337241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009273 eV added-field ion interaction -28.251560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74344E+00 rms(broyden)= 0.74344E+00 rms(prec ) = 0.74691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 3.8553 1.6932 1.6932 1.8901 1.8901 1.7025 1.1721 1.1721 1.0363 0.8778 0.8778 0.8440 0.8440 0.6400 0.6400 0.6757 0.5680 0.1445 0.1445 0.0216 0.4376 0.4376 0.1027 0.1027 0.3849 0.3316 0.3316 0.1718 0.1718 0.1649 0.1703 0.3226 0.3226 0.2216 0.2216 0.2807 0.2685 0.2668 0.2573 0.2601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.39144793 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402796.55617856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61546299 PAW double counting = 61678.60938911 -60057.47788565 entropy T*S EENTRO = 0.00057911 eigenvalues EBANDS = -2375.49147691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78451434 eV energy without entropy = -415.78509344 energy(sigma->0) = -415.78470737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 116) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17882 total energy-change (2. order) :-0.1329569E+00 (-0.7822686E-02) number of electron 674.0000009 magnetization 0.6719208 augmentation part 200.2547123 magnetization 1.0562208 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.527074 electrons x Angstroem Tr[quadrupol] -14414.893555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008127 eV added-field ion interaction -26.448531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57273E+00 rms(broyden)= 0.57273E+00 rms(prec ) = 0.58003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 4.0373 1.8895 1.8895 1.9420 1.9420 1.5395 1.1812 1.1812 1.0429 0.8730 0.8730 0.8459 0.8459 0.6516 0.6516 0.7055 0.5663 0.0208 0.1377 0.1377 0.0947 0.0947 0.4416 0.4243 0.4243 0.3466 0.3466 0.1626 0.1626 0.1649 0.1668 0.2056 0.2056 0.3135 0.3070 0.3070 0.2787 0.2725 0.2574 0.2574 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.19562374 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402804.96669632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64306909 PAW double counting = 61673.42025176 -60052.17814106 entropy T*S EENTRO = 0.00071230 eigenvalues EBANDS = -2369.15643843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.91747127 eV energy without entropy = -415.91818357 energy(sigma->0) = -415.91770870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 117) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17753 total energy-change (2. order) :-0.1282540E+00 (-0.4382681E-02) number of electron 674.0000009 magnetization 1.3883767 augmentation part 199.8467254 magnetization 0.8155723 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.692851 electrons x Angstroem Tr[quadrupol] -14416.676876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014044 eV added-field ion interaction -34.767212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66367E+00 rms(broyden)= 0.66261E+00 rms(prec ) = 0.70388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7065 3.9819 2.2357 2.2357 2.0961 1.7430 1.7430 1.1307 1.1307 1.3666 1.0433 0.8693 0.8274 0.8274 0.7007 0.4592 0.4592 0.5773 0.5773 0.0753 0.0266 0.0091 0.4412 0.4303 0.4303 0.0990 0.0990 0.3261 0.3261 0.3333 0.3333 0.1572 0.1675 0.1784 0.1784 0.3201 0.2097 0.2097 0.2791 0.2552 0.2552 0.2652 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.87102583 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402852.54308310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64385265 PAW double counting = 61662.30929596 -60041.09984290 entropy T*S EENTRO = 0.00790537 eigenvalues EBANDS = -2313.35902672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.04572527 eV energy without entropy = -416.05363064 energy(sigma->0) = -416.04836040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 118) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.9508014E+00 (-0.8965541E-01) number of electron 674.0000009 magnetization 1.2951321 augmentation part 200.3054596 magnetization 1.1661883 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.040685 electrons x Angstroem Tr[quadrupol] -14408.932095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -2.162982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35934E+00 rms(broyden)= 0.35810E+00 rms(prec ) = 0.36642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7220 4.0534 2.1434 2.1434 2.1505 2.1505 2.0907 1.5596 1.1143 1.1143 1.0232 0.8700 0.8203 0.8203 0.7386 0.4522 0.4522 0.5604 0.5604 0.5732 0.0512 0.0245 0.0038 0.4486 0.4486 0.4024 0.0782 0.1069 0.3329 0.3329 0.3340 0.3340 0.3172 0.1564 0.1676 0.1870 0.1935 0.1935 0.2215 0.2795 0.2645 0.2645 0.2556 0.2556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48925075 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402654.76194001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74331186 PAW double counting = 61676.15933428 -60054.78910997 entropy T*S EENTRO = -0.00008916 eigenvalues EBANDS = -2543.96143212 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99652672 eV energy without entropy = -416.99643756 energy(sigma->0) = -416.99649700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 119) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17731 total energy-change (2. order) :-0.8050694E-01 (-0.2578844E-02) number of electron 674.0000009 magnetization 1.2100919 augmentation part 200.3127181 magnetization 1.0767031 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.023497 electrons x Angstroem Tr[quadrupol] -14408.029184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 1.950241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37500E+00 rms(broyden)= 0.37495E+00 rms(prec ) = 0.38379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7283 3.9246 2.2466 2.2466 2.2098 2.1090 2.1090 1.7384 1.0922 1.0922 1.0647 0.9228 0.9228 0.8324 0.8324 0.4390 0.4390 0.6508 0.5599 0.5599 0.0454 0.0454 0.0146 0.4874 0.4874 0.4212 0.0830 0.1043 0.3453 0.3453 0.3319 0.3226 0.3226 0.1582 0.1674 0.1897 0.1897 0.1985 0.2206 0.2357 0.2823 0.2565 0.2565 0.2703 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60250682 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402630.72515500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67286271 PAW double counting = 61679.44049593 -60058.04928551 entropy T*S EENTRO = -0.00037150 eigenvalues EBANDS = -2572.14223477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07703366 eV energy without entropy = -417.07666216 energy(sigma->0) = -417.07690983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 120) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15956 total energy-change (2. order) : 0.7539184E-01 (-0.5422841E-03) number of electron 674.0000009 magnetization 0.8217271 augmentation part 200.3045745 magnetization 0.7199152 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.024552 electrons x Angstroem Tr[quadrupol] -14408.246553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -2.330789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39126E+00 rms(broyden)= 0.39126E+00 rms(prec ) = 0.39823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6926 2.9187 2.9187 1.7361 1.7361 1.9235 1.9235 1.9104 1.0353 1.0353 0.8922 0.8922 0.6688 0.5117 0.5117 0.5495 0.5495 0.5171 0.5171 0.0506 0.0506 0.0110 0.0903 0.3896 0.3740 0.3205 0.3205 0.1536 0.1536 0.3334 0.3178 0.3178 0.1850 0.1850 0.2861 0.2050 0.2377 0.2377 0.2206 0.2628 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.32147510 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402640.74275827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68536339 PAW double counting = 61678.46527521 -60057.09007543 entropy T*S EENTRO = -0.00031242 eigenvalues EBANDS = -2557.76475704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00164183 eV energy without entropy = -417.00132940 energy(sigma->0) = -417.00153769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 121) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17607 total energy-change (2. order) :-0.6138639E-01 (-0.2778247E-02) number of electron 674.0000009 magnetization 0.7743762 augmentation part 200.3332112 magnetization 0.7467297 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.110156 electrons x Angstroem Tr[quadrupol] -14407.061508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000355 eV added-field ion interaction 10.786179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38955E+00 rms(broyden)= 0.38955E+00 rms(prec ) = 0.39990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6960 3.1098 3.1098 1.7590 1.7590 2.0295 1.8771 1.8771 1.0069 1.0069 0.9619 0.8832 0.5068 0.5068 0.6670 0.6290 0.6290 0.0344 0.0344 0.0052 0.4670 0.4670 0.4203 0.4203 0.1189 0.1189 0.3809 0.3486 0.3336 0.3162 0.3162 0.1638 0.1638 0.2190 0.2190 0.1823 0.1994 0.2866 0.2162 0.2680 0.2629 0.2550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.43810527 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402600.38571819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71596283 PAW double counting = 61681.76835031 -60060.35825628 entropy T*S EENTRO = -0.00054522 eigenvalues EBANDS = -2611.36507458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06302822 eV energy without entropy = -417.06248299 energy(sigma->0) = -417.06284648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 122) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16952 total energy-change (2. order) :-0.6925713E-01 (-0.1220611E-02) number of electron 674.0000009 magnetization 0.7784396 augmentation part 200.3517575 magnetization 0.7549306 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.207643 electrons x Angstroem Tr[quadrupol] -14406.208515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001261 eV added-field ion interaction 19.712365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38608E+00 rms(broyden)= 0.38608E+00 rms(prec ) = 0.39862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7160 3.5752 3.5752 1.8085 1.8085 1.9766 1.9766 1.9667 1.0860 0.8911 0.8911 0.8391 0.7825 0.7825 0.4530 0.4530 0.5770 0.0316 0.5017 0.5017 0.5139 0.0103 0.0308 0.0875 0.0875 0.3913 0.3913 0.1528 0.3661 0.3340 0.3340 0.3371 0.1721 0.1862 0.1984 0.2109 0.2228 0.2228 0.2873 0.2817 0.2472 0.2666 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.36338554 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402573.86693501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74466206 PAW double counting = 61688.26869373 -60066.85292492 entropy T*S EENTRO = -0.00102831 eigenvalues EBANDS = -2646.91228608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13228535 eV energy without entropy = -417.13125703 energy(sigma->0) = -417.13194258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 123) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9351 total energy-change (2. order) : 0.3473925E-02 (-0.1570017E-04) number of electron 674.0000009 magnetization 0.7862217 augmentation part 200.3503233 magnetization 0.7631556 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.201233 electrons x Angstroem Tr[quadrupol] -14406.296902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001185 eV added-field ion interaction 19.704314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38601E+00 rms(broyden)= 0.38601E+00 rms(prec ) = 0.39836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 3.6190 3.6190 1.8881 1.8881 2.0559 1.8874 1.8874 1.1022 0.8604 0.8604 0.9196 0.9196 0.8204 0.1374 0.4567 0.4567 0.5907 0.4987 0.4987 0.0072 0.5004 0.0765 0.0765 0.1446 0.1446 0.4141 0.4141 0.3639 0.3308 0.3308 0.3368 0.1560 0.1730 0.1976 0.1976 0.2088 0.2267 0.2267 0.2987 0.2904 0.2782 0.2510 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.35541096 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402575.53721155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74165164 PAW double counting = 61687.93856981 -60066.52315297 entropy T*S EENTRO = -0.00099671 eigenvalues EBANDS = -2645.22723024 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12881142 eV energy without entropy = -417.12781471 energy(sigma->0) = -417.12847918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 124) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10011 total energy-change (2. order) : 0.1590484E-01 (-0.2987315E-04) number of electron 674.0000009 magnetization 0.7518642 augmentation part 200.3473495 magnetization 0.7295421 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.185365 electrons x Angstroem Tr[quadrupol] -14406.421543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001005 eV added-field ion interaction 18.150506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38738E+00 rms(broyden)= 0.38738E+00 rms(prec ) = 0.39935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7310 3.5296 3.5296 2.0701 2.0701 2.1291 1.8808 1.8808 0.9376 0.9376 0.9741 0.9741 1.0506 0.9307 0.4751 0.4751 0.0555 0.5478 0.5478 0.5980 0.5864 0.0145 0.0145 0.4973 0.0658 0.4363 0.4050 0.2250 0.2250 0.3635 0.3365 0.3365 0.3411 0.1568 0.1715 0.1944 0.1944 0.1981 0.2211 0.2211 0.2883 0.2883 0.2783 0.2521 0.2589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.80178241 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402579.73668659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73954245 PAW double counting = 61686.80288717 -60065.38750182 entropy T*S EENTRO = -0.00091126 eigenvalues EBANDS = -2639.45616658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11290658 eV energy without entropy = -417.11199532 energy(sigma->0) = -417.11260282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 125) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14846 total energy-change (2. order) :-0.6813932E-01 (-0.3387916E-03) number of electron 674.0000009 magnetization 0.6243269 augmentation part 200.3578240 magnetization 0.6032069 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.236452 electrons x Angstroem Tr[quadrupol] -14406.021438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001636 eV added-field ion interaction 22.447348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37870E+00 rms(broyden)= 0.37870E+00 rms(prec ) = 0.39214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7213 3.4127 2.8653 2.4471 2.4471 1.8134 1.2893 1.1492 1.1492 1.0517 1.0517 0.8038 0.6494 0.6494 0.5430 0.5430 0.5267 0.5267 0.0748 0.0748 0.0060 0.5213 0.4992 0.0772 0.3926 0.3780 0.3780 0.3686 0.1599 0.1695 0.3329 0.3090 0.2159 0.2159 0.2038 0.2815 0.2642 0.2642 0.2446 0.2446 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.09799365 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402567.28889280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73733135 PAW double counting = 61691.45111113 -60070.03950875 entropy T*S EENTRO = -0.00123307 eigenvalues EBANDS = -2656.26199505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18104589 eV energy without entropy = -417.17981283 energy(sigma->0) = -417.18063487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 126) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17132 total energy-change (2. order) :-0.1143925E+00 (-0.1913191E-02) number of electron 674.0000009 magnetization 0.6796114 augmentation part 200.3766395 magnetization 0.6507597 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.306730 electrons x Angstroem Tr[quadrupol] -14405.476587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002752 eV added-field ion interaction 28.203931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36230E+00 rms(broyden)= 0.36229E+00 rms(prec ) = 0.37852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 3.4044 2.9920 2.4582 2.4582 1.8303 1.2784 1.1517 1.1517 1.0497 1.0497 0.8224 0.6873 0.6873 0.5508 0.5508 0.5034 0.5034 0.0971 0.0971 0.0078 0.5241 0.5025 0.0817 0.4012 0.3784 0.3784 0.1575 0.3751 0.3333 0.3333 0.1701 0.1913 0.2128 0.2323 0.2323 0.2971 0.2971 0.2882 0.2476 0.2476 0.2594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.85345986 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402550.04399188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74170946 PAW double counting = 61695.62987999 -60074.22249055 entropy T*S EENTRO = -0.00157254 eigenvalues EBANDS = -2679.37658037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29543838 eV energy without entropy = -417.29386584 energy(sigma->0) = -417.29491420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 127) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16048 total energy-change (2. order) :-0.7381715E-01 (-0.6164177E-03) number of electron 674.0000009 magnetization 0.7647359 augmentation part 200.3913505 magnetization 0.7178401 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.370729 electrons x Angstroem Tr[quadrupol] -14404.905343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004021 eV added-field ion interaction 32.982590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35805E+00 rms(broyden)= 0.35805E+00 rms(prec ) = 0.37719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 3.5863 3.0282 2.4880 2.4880 1.8756 1.2708 1.1486 1.1486 1.0523 1.0523 0.7698 0.7698 0.8394 0.5611 0.5611 0.4986 0.4986 0.1019 0.1019 0.0081 0.5334 0.5334 0.0823 0.4466 0.3932 0.3932 0.3862 0.3570 0.3570 0.1555 0.1699 0.1907 0.1907 0.2116 0.2315 0.2315 0.3128 0.2881 0.2879 0.2494 0.2665 0.2598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.63085062 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402533.76500868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75459018 PAW double counting = 61702.35287385 -60080.94254658 entropy T*S EENTRO = -0.00228900 eigenvalues EBANDS = -2700.52187356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36925553 eV energy without entropy = -417.36696653 energy(sigma->0) = -417.36849253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 128) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13954 total energy-change (2. order) : 0.4531966E-01 (-0.1804687E-03) number of electron 674.0000009 magnetization 0.7292538 augmentation part 200.3782543 magnetization 0.6720131 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.335353 electrons x Angstroem Tr[quadrupol] -14405.156129 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003290 eV added-field ion interaction 29.835297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36025E+00 rms(broyden)= 0.36025E+00 rms(prec ) = 0.37682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7292 3.4971 2.9535 2.4540 2.4540 2.1989 1.1810 1.1810 1.2594 0.9630 0.9630 0.9673 0.9673 0.6142 0.6142 0.8255 0.5366 0.5366 0.0057 0.1051 0.1051 0.5350 0.5350 0.5157 0.0806 0.4338 0.3986 0.3880 0.3684 0.3684 0.1572 0.1667 0.1685 0.3232 0.3232 0.1974 0.2123 0.2361 0.2361 0.2365 0.2864 0.2864 0.2596 0.2596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.48428859 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402542.92308716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74557511 PAW double counting = 61702.58926316 -60081.17992818 entropy T*S EENTRO = -0.00193768 eigenvalues EBANDS = -2688.16225736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32393588 eV energy without entropy = -417.32199820 energy(sigma->0) = -417.32328998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 129) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11782 total energy-change (2. order) : 0.1212018E-01 (-0.5646337E-04) number of electron 674.0000009 magnetization 0.7025223 augmentation part 200.3747985 magnetization 0.6579893 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.323466 electrons x Angstroem Tr[quadrupol] -14405.259189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003061 eV added-field ion interaction 28.777742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36009E+00 rms(broyden)= 0.36009E+00 rms(prec ) = 0.37581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7447 3.3683 2.8283 2.8283 2.4913 2.4913 1.5981 1.2752 1.1442 1.1442 1.0587 1.0587 0.8940 0.6248 0.6248 0.5557 0.5557 0.6095 0.5592 0.5592 0.0027 0.1168 0.1168 0.5165 0.0843 0.4477 0.3988 0.3988 0.3846 0.3846 0.3380 0.3380 0.1580 0.1670 0.1686 0.1973 0.2110 0.2329 0.2329 0.2326 0.2811 0.2811 0.2878 0.2588 0.2602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.42696215 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402546.66673368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74241455 PAW double counting = 61702.69594845 -60081.29435226 entropy T*S EENTRO = -0.00185333 eigenvalues EBANDS = -2683.33834921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31181569 eV energy without entropy = -417.30996237 energy(sigma->0) = -417.31119792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 130) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11593 total energy-change (2. order) : 0.1643456E-01 (-0.5537555E-04) number of electron 674.0000009 magnetization 0.6753284 augmentation part 200.3706677 magnetization 0.6404482 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.307197 electrons x Angstroem Tr[quadrupol] -14405.373042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002761 eV added-field ion interaction 26.413821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35986E+00 rms(broyden)= 0.35986E+00 rms(prec ) = 0.37497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7065 3.0905 2.3272 2.3272 2.1906 1.2150 1.2150 1.4315 1.2645 0.9307 0.9307 0.9531 0.9531 0.8869 0.8869 0.6275 0.5930 0.5930 0.0028 0.1497 0.1497 0.5163 0.0792 0.3754 0.3754 0.3302 0.3302 0.1705 0.1747 0.2020 0.2020 0.3370 0.3218 0.3218 0.2147 0.2870 0.2870 0.2361 0.2619 0.2619 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.06334136 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402551.64683939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73822113 PAW double counting = 61701.89338541 -60080.49739162 entropy T*S EENTRO = -0.00173526 eigenvalues EBANDS = -2675.96851040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29538113 eV energy without entropy = -417.29364587 energy(sigma->0) = -417.29480271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 131) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12706 total energy-change (2. order) : 0.2237509E-01 (-0.5161356E-04) number of electron 674.0000009 magnetization 0.6995612 augmentation part 200.3693598 magnetization 0.6694329 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.306898 electrons x Angstroem Tr[quadrupol] -14405.356304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002755 eV added-field ion interaction 26.388103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36442E+00 rms(broyden)= 0.36442E+00 rms(prec ) = 0.37981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6997 3.2081 2.3377 2.3377 2.1776 1.2175 1.2175 1.4366 1.2681 0.9322 0.9322 0.9466 0.9466 0.8987 0.8987 0.6356 0.6001 0.6001 0.0067 0.1496 0.1496 0.5253 0.0710 0.3804 0.3804 0.3739 0.3185 0.3185 0.1644 0.3256 0.3256 0.1740 0.1924 0.1971 0.2277 0.2277 0.2240 0.2885 0.2885 0.2656 0.2656 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.03762875 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402551.20496057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74543303 PAW double counting = 61701.15292295 -60079.75329068 entropy T*S EENTRO = -0.00167361 eigenvalues EBANDS = -2676.37321356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27300604 eV energy without entropy = -417.27133243 energy(sigma->0) = -417.27244817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 132) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.9171228E-02 (-0.2051114E-04) number of electron 674.0000009 magnetization 0.6699430 augmentation part 200.3684855 magnetization 0.6375209 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.305272 electrons x Angstroem Tr[quadrupol] -14405.396050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002726 eV added-field ion interaction 26.248236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36106E+00 rms(broyden)= 0.36106E+00 rms(prec ) = 0.37639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 3.3506 2.3458 2.3458 2.2829 1.2025 1.2025 1.4558 1.2935 1.0899 1.0899 0.8698 0.8698 0.9611 0.9611 0.7446 0.6037 0.6037 0.6142 0.1369 0.1369 0.0151 0.5386 0.0669 0.3792 0.3792 0.3238 0.3238 0.1625 0.1693 0.1751 0.2000 0.2000 0.3268 0.3268 0.3140 0.2207 0.2883 0.2883 0.2669 0.2669 0.2567 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.89779116 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402552.50276894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73805012 PAW double counting = 61702.12469561 -60080.72588847 entropy T*S EENTRO = -0.00166093 eigenvalues EBANDS = -2674.93654346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28217727 eV energy without entropy = -417.28051633 energy(sigma->0) = -417.28162362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 133) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11159 total energy-change (2. order) :-0.6893016E-02 (-0.3257164E-04) number of electron 674.0000009 magnetization 0.6426730 augmentation part 200.3689867 magnetization 0.6225036 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.308237 electrons x Angstroem Tr[quadrupol] -14405.366877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002780 eV added-field ion interaction 26.503255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35777E+00 rms(broyden)= 0.35777E+00 rms(prec ) = 0.37303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7226 3.3873 2.4253 2.4253 1.5700 1.5700 1.8714 1.5662 1.3314 1.1250 0.9402 0.9402 0.9788 0.9309 0.9309 0.8486 0.6190 0.6190 0.6313 0.0152 0.1281 0.1281 0.5258 0.0698 0.4251 0.3739 0.3739 0.3099 0.3099 0.1606 0.1683 0.1745 0.1986 0.1986 0.3167 0.3167 0.3190 0.2236 0.2914 0.2837 0.2698 0.2698 0.2506 0.2577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.15275712 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402552.43269784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73563608 PAW double counting = 61703.78427424 -60082.39215662 entropy T*S EENTRO = -0.00168178 eigenvalues EBANDS = -2675.25934913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28907028 eV energy without entropy = -417.28738850 energy(sigma->0) = -417.28850969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 134) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15418 total energy-change (2. order) : 0.5510422E-01 (-0.4338113E-03) number of electron 674.0000009 magnetization 0.6339075 augmentation part 200.3566319 magnetization 0.6239723 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.251702 electrons x Angstroem Tr[quadrupol] -14405.903993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001853 eV added-field ion interaction 23.144093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35768E+00 rms(broyden)= 0.35768E+00 rms(prec ) = 0.37099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7461 3.3896 2.5152 2.5152 2.1280 2.1280 1.9037 1.5720 1.3082 1.2219 0.9409 0.9409 1.0426 0.9052 0.8305 0.8305 0.6011 0.6011 0.6155 0.6155 0.0131 0.1324 0.1324 0.5169 0.0686 0.3736 0.3736 0.3085 0.3085 0.1596 0.1681 0.1748 0.1939 0.2038 0.2243 0.3302 0.3098 0.3098 0.3096 0.2503 0.2530 0.2698 0.2698 0.2848 0.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.79452122 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402567.76875698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72189183 PAW double counting = 61700.74393219 -60079.35966612 entropy T*S EENTRO = -0.00131213 eigenvalues EBANDS = -2656.48872372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23396607 eV energy without entropy = -417.23265393 energy(sigma->0) = -417.23352869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 135) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14076 total energy-change (2. order) : 0.3134990E-01 (-0.1889745E-03) number of electron 674.0000009 magnetization 0.9274096 augmentation part 200.3492812 magnetization 0.9212887 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.215512 electrons x Angstroem Tr[quadrupol] -14406.226534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001359 eV added-field ion interaction 20.459470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35677E+00 rms(broyden)= 0.35677E+00 rms(prec ) = 0.36897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6964 3.2766 2.0086 2.0086 1.5956 1.5956 1.1999 1.1999 1.1119 1.1119 1.0935 0.8758 0.8758 0.8149 0.7580 0.7580 0.7173 0.6267 0.6267 0.0054 0.0689 0.4364 0.4364 0.3768 0.3768 0.1556 0.1694 0.1779 0.2006 0.2006 0.2042 0.2834 0.2834 0.3178 0.2995 0.2995 0.2395 0.2536 0.2627 0.2768 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.11039278 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402577.65959304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71405616 PAW double counting = 61698.93963706 -60077.55917829 entropy T*S EENTRO = -0.00112758 eigenvalues EBANDS = -2643.87095089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20261617 eV energy without entropy = -417.20148858 energy(sigma->0) = -417.20224031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 136) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17909 total energy-change (2. order) :-0.1078015E+01 (-0.3061265E-01) number of electron 674.0000009 magnetization 0.7451681 augmentation part 200.9835546 magnetization 0.5493870 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.700885 electrons x Angstroem Tr[quadrupol] -14402.153502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014371 eV added-field ion interaction 60.264335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83958E+00 rms(broyden)= 0.83787E+00 rms(prec ) = 0.98217E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 3.2849 2.3487 2.3487 1.4180 1.4180 1.5535 1.5535 1.2043 1.2043 1.0665 0.8756 0.8756 0.8255 0.7246 0.7246 0.7177 0.6096 0.6096 0.0085 0.0730 0.0730 0.3784 0.3784 0.3976 0.3976 0.3523 0.1900 0.1900 0.1635 0.1683 0.1766 0.2035 0.2278 0.3102 0.3014 0.2530 0.2579 0.2858 0.2797 0.2733 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.90224515 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402446.49952441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83076230 PAW double counting = 61726.55732755 -60105.10934302 entropy T*S EENTRO = -0.00377025 eigenvalues EBANDS = -2816.08247619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.28063122 eV energy without entropy = -418.27686096 energy(sigma->0) = -418.27937446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 137) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17912 total energy-change (2. order) : 0.1097818E+01 (-0.3457835E-01) number of electron 674.0000009 magnetization 0.7011477 augmentation part 200.3432937 magnetization 0.6851713 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.196872 electrons x Angstroem Tr[quadrupol] -14406.436017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001134 eV added-field ion interaction 19.277223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35331E+00 rms(broyden)= 0.35067E+00 rms(prec ) = 0.36265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7187 3.2847 2.6992 2.6992 1.4502 1.4502 1.5651 1.5651 1.2111 1.2111 1.0701 0.8785 0.8785 0.8218 0.7252 0.7252 0.6954 0.6130 0.6130 0.0082 0.0671 0.0671 0.5346 0.3897 0.3613 0.3613 0.1627 0.1679 0.1759 0.1941 0.1941 0.2037 0.3530 0.2312 0.3102 0.3102 0.3108 0.2542 0.2585 0.2747 0.2747 0.2838 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.92837053 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402583.25800309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70885664 PAW double counting = 61699.82243112 -60078.41426612 entropy T*S EENTRO = -0.00115470 eigenvalues EBANDS = -2637.09319550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18281347 eV energy without entropy = -417.18165877 energy(sigma->0) = -417.18242857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 138) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17293 total energy-change (2. order) : 0.4453770E-01 (-0.1394767E-02) number of electron 674.0000009 magnetization 0.7265772 augmentation part 200.3298061 magnetization 0.7253623 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.124317 electrons x Angstroem Tr[quadrupol] -14406.975880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000452 eV added-field ion interaction 12.914712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35313E+00 rms(broyden)= 0.35301E+00 rms(prec ) = 0.36271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7272 3.2922 2.7366 2.7366 1.5336 1.5336 1.5794 1.5794 1.1951 1.1951 1.0951 1.0951 0.7817 0.7817 0.8265 0.8265 0.6778 0.6778 0.6424 0.6424 0.0086 0.0710 0.0710 0.4473 0.3875 0.3248 0.3248 0.3580 0.1904 0.1904 0.1620 0.1722 0.1776 0.1883 0.2125 0.3125 0.3125 0.2403 0.3083 0.2547 0.2924 0.2775 0.2775 0.2802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.56654093 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402601.98654595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68645135 PAW double counting = 61697.04151890 -60075.63977952 entropy T*S EENTRO = -0.00063250 eigenvalues EBANDS = -2611.92997663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13827577 eV energy without entropy = -417.13764328 energy(sigma->0) = -417.13806494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 139) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14858 total energy-change (2. order) :-0.3999470E-01 (-0.3358962E-03) number of electron 674.0000009 magnetization 0.7344239 augmentation part 200.3387761 magnetization 0.7245821 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.172967 electrons x Angstroem Tr[quadrupol] -14406.662800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000875 eV added-field ion interaction 17.968647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34953E+00 rms(broyden)= 0.34952E+00 rms(prec ) = 0.36055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7189 3.2629 2.6785 2.6785 1.4649 1.4649 1.5635 1.5635 1.4489 1.1396 1.1396 1.0700 0.8679 0.8679 0.8370 0.7580 0.7134 0.7134 0.6360 0.6360 0.0137 0.0842 0.0842 0.3400 0.3400 0.4291 0.1384 0.1384 0.3855 0.1619 0.1688 0.1822 0.1864 0.3573 0.3494 0.3494 0.2235 0.3030 0.3030 0.2471 0.2471 0.2546 0.2902 0.2715 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.62005346 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402589.68246483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69769591 PAW double counting = 61699.73569486 -60078.32806719 entropy T*S EENTRO = -0.00087149 eigenvalues EBANDS = -2629.34445884 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17827048 eV energy without entropy = -417.17739898 energy(sigma->0) = -417.17797998 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 140) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8980 total energy-change (2. order) :-0.5097356E-02 (-0.1135937E-04) number of electron 674.0000009 magnetization 0.6001238 augmentation part 200.3385990 magnetization 0.5892810 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.175620 electrons x Angstroem Tr[quadrupol] -14406.702443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000902 eV added-field ion interaction 18.768236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34542E+00 rms(broyden)= 0.34542E+00 rms(prec ) = 0.35666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6703 3.3897 1.9517 1.6195 1.6195 1.6007 1.2051 1.2051 1.1783 1.1783 0.9587 0.9152 0.9152 0.8414 0.7248 0.5942 0.5942 0.6149 0.0202 0.0993 0.0993 0.3294 0.3294 0.4189 0.4189 0.4064 0.1499 0.1499 0.1583 0.1780 0.1725 0.3414 0.2080 0.3118 0.2487 0.2487 0.2867 0.2867 0.2854 0.2854 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.41961534 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402590.00266573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69793220 PAW double counting = 61700.50891342 -60079.09921876 entropy T*S EENTRO = -0.00088011 eigenvalues EBANDS = -2629.83121182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18336783 eV energy without entropy = -417.18248772 energy(sigma->0) = -417.18307446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 141) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14266 total energy-change (2. order) : 0.9604193E-02 (-0.1650828E-03) number of electron 674.0000009 magnetization 0.5998370 augmentation part 200.3348238 magnetization 0.6173279 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.155482 electrons x Angstroem Tr[quadrupol] -14406.933819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000707 eV added-field ion interaction 17.080056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33836E+00 rms(broyden)= 0.33836E+00 rms(prec ) = 0.34890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 3.4091 1.9727 1.6214 1.6214 1.6018 1.1849 1.1849 1.1913 1.1913 0.9578 0.9002 0.9002 0.8476 0.7530 0.5908 0.5908 0.6218 0.0225 0.0966 0.0966 0.3545 0.3545 0.4258 0.4258 0.4142 0.1597 0.1597 0.3519 0.1603 0.1744 0.1714 0.2009 0.2159 0.3112 0.2870 0.2870 0.2535 0.2535 0.2847 0.2847 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.73163043 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402597.57092666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69276338 PAW double counting = 61701.61928133 -60080.22298007 entropy T*S EENTRO = -0.00079170 eigenvalues EBANDS = -2620.54688800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17376364 eV energy without entropy = -417.17297194 energy(sigma->0) = -417.17349974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 142) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13604 total energy-change (2. order) : 0.2561586E-01 (-0.1108344E-03) number of electron 674.0000009 magnetization 0.5978266 augmentation part 200.3297125 magnetization 0.6166990 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.129692 electrons x Angstroem Tr[quadrupol] -14407.088482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000492 eV added-field ion interaction 14.633861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33590E+00 rms(broyden)= 0.33590E+00 rms(prec ) = 0.34575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6821 3.3883 1.8161 1.8161 1.9436 1.9436 1.4978 1.1412 1.1412 1.0013 1.0013 0.9157 0.9157 0.8567 0.6376 0.6376 0.6906 0.5862 0.5862 0.5512 0.0037 0.0939 0.0939 0.4210 0.4112 0.3588 0.3588 0.1616 0.1697 0.1780 0.1921 0.1921 0.2068 0.2142 0.2879 0.2879 0.2438 0.2526 0.3152 0.2838 0.2838 0.2936 0.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.28565049 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402604.36225912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68928614 PAW double counting = 61700.67555960 -60079.27881423 entropy T*S EENTRO = -0.00073487 eigenvalues EBANDS = -2611.28098342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14814778 eV energy without entropy = -417.14741291 energy(sigma->0) = -417.14790282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 143) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7829 total energy-change (2. order) : 0.4268841E-02 (-0.4904371E-05) number of electron 674.0000009 magnetization 0.5986465 augmentation part 200.3287549 magnetization 0.6179452 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.125331 electrons x Angstroem Tr[quadrupol] -14407.118589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction 14.141834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33535E+00 rms(broyden)= 0.33535E+00 rms(prec ) = 0.34511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 3.3863 2.4403 1.8660 1.8660 1.9602 1.5316 1.1799 1.1799 0.8359 0.8359 0.9592 0.9592 0.9593 0.8485 0.8264 0.6103 0.6103 0.5976 0.5976 0.0001 0.0814 0.0814 0.4120 0.4046 0.4046 0.1558 0.1636 0.1706 0.1836 0.1940 0.2223 0.2223 0.3324 0.3324 0.2933 0.2933 0.2429 0.2514 0.3054 0.3054 0.2887 0.2811 0.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.79365589 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402605.64875096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68874355 PAW double counting = 61700.56615545 -60079.16952478 entropy T*S EENTRO = -0.00071057 eigenvalues EBANDS = -2609.49759515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14387893 eV energy without entropy = -417.14316836 energy(sigma->0) = -417.14364208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 144) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7646 total energy-change (2. order) :-0.6687527E-02 (-0.6474679E-05) number of electron 674.0000009 magnetization 0.6068886 augmentation part 200.3303035 magnetization 0.6271921 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.131413 electrons x Angstroem Tr[quadrupol] -14407.082843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000505 eV added-field ion interaction 14.828040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33731E+00 rms(broyden)= 0.33731E+00 rms(prec ) = 0.34720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 3.2806 2.2493 2.2493 2.1706 2.1706 1.5330 0.9753 0.9753 1.1773 1.1773 0.9685 0.8843 0.8843 0.8848 0.8369 0.6345 0.6345 0.5960 0.5960 0.0004 0.0802 0.0802 0.4414 0.4414 0.4197 0.4197 0.1146 0.3515 0.1620 0.1715 0.1744 0.1824 0.2013 0.2216 0.3193 0.3127 0.2953 0.2953 0.2849 0.2849 0.2544 0.2544 0.2740 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.47981606 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402603.83713223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69006504 PAW double counting = 61700.55553052 -60079.16000327 entropy T*S EENTRO = -0.00074546 eigenvalues EBANDS = -2612.00224476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15056646 eV energy without entropy = -417.14982100 energy(sigma->0) = -417.15031797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 145) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9974 total energy-change (2. order) :-0.1019001E-01 (-0.2720780E-04) number of electron 674.0000009 magnetization 0.5706751 augmentation part 200.3333787 magnetization 0.5897329 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.143711 electrons x Angstroem Tr[quadrupol] -14406.996955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000604 eV added-field ion interaction 16.215720 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34230E+00 rms(broyden)= 0.34230E+00 rms(prec ) = 0.35249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7446 2.8226 2.8226 2.9821 1.3913 1.3913 1.6927 1.6927 1.5267 1.0471 1.0471 1.0511 0.9085 0.8260 0.7669 0.7669 0.6264 0.5559 0.5559 0.0855 0.0855 0.0159 0.0922 0.4490 0.4490 0.1665 0.1665 0.1781 0.1959 0.1959 0.3524 0.3395 0.3395 0.2247 0.2876 0.2876 0.3018 0.2894 0.2618 0.2719 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.86739723 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402599.95724292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69247305 PAW double counting = 61700.45607445 -60079.06054834 entropy T*S EENTRO = -0.00078968 eigenvalues EBANDS = -2617.28226790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16075647 eV energy without entropy = -417.15996679 energy(sigma->0) = -417.16049324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 146) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16798 total energy-change (2. order) : 0.7120664E-01 (-0.1142695E-02) number of electron 674.0000009 magnetization 0.5942762 augmentation part 200.3133285 magnetization 0.6171484 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.051788 electrons x Angstroem Tr[quadrupol] -14407.627312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 5.998072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32760E+00 rms(broyden)= 0.32759E+00 rms(prec ) = 0.33576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7428 2.8959 2.8959 2.9899 1.4699 1.4699 1.7104 1.7104 1.5352 1.0436 1.0436 1.0505 0.9001 0.8275 0.7673 0.7673 0.6396 0.5434 0.5434 0.0815 0.0815 0.0225 0.4976 0.0945 0.4256 0.3681 0.3572 0.3572 0.1642 0.1665 0.1785 0.1978 0.1978 0.2173 0.3230 0.2428 0.2807 0.2807 0.2895 0.2779 0.2779 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.65027456 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402626.05872084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66976788 PAW double counting = 61697.61873890 -60076.22221652 entropy T*S EENTRO = -0.00043586 eigenvalues EBANDS = -2580.87110560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08954982 eV energy without entropy = -417.08911396 energy(sigma->0) = -417.08940454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 147) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.1214667E-01 (-0.5789384E-04) number of electron 674.0000009 magnetization 0.6127605 augmentation part 200.3159754 magnetization 0.6305289 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.068022 electrons x Angstroem Tr[quadrupol] -14407.528438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000135 eV added-field ion interaction 8.081188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32372E+00 rms(broyden)= 0.32372E+00 rms(prec ) = 0.33221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7441 2.8362 2.8362 2.9373 1.6160 1.6160 1.7479 1.7479 1.4316 1.1256 1.1256 0.9581 0.9581 0.8281 0.8281 0.8336 0.6725 0.5240 0.5240 0.0758 0.0758 0.5110 0.0592 0.0952 0.4432 0.4227 0.3589 0.3589 0.1642 0.1769 0.1686 0.1987 0.2099 0.2099 0.3287 0.3180 0.2576 0.2576 0.2854 0.2854 0.2793 0.2793 0.2864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.73333413 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402621.74949751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67543360 PAW double counting = 61698.76450695 -60077.36544179 entropy T*S EENTRO = -0.00050353 eigenvalues EBANDS = -2587.28367598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10169649 eV energy without entropy = -417.10119296 energy(sigma->0) = -417.10152865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 148) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11907 total energy-change (2. order) : 0.7286236E-02 (-0.1123388E-03) number of electron 674.0000009 magnetization 0.5944391 augmentation part 200.3128674 magnetization 0.6053384 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.064562 electrons x Angstroem Tr[quadrupol] -14407.474165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction 5.743910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30442E+00 rms(broyden)= 0.30442E+00 rms(prec ) = 0.31296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7420 2.0164 2.0164 2.4380 2.3811 2.3811 1.6468 1.6468 1.7288 1.7288 1.0735 0.9387 0.9387 0.8491 0.7908 0.7908 0.7911 0.0690 0.0690 0.5381 0.5381 0.5744 0.5551 0.0595 0.0994 0.4394 0.4159 0.1603 0.1662 0.1799 0.1847 0.1957 0.2183 0.3589 0.3351 0.3351 0.3192 0.2519 0.2608 0.2829 0.2829 0.2937 0.2830 0.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.39606947 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402623.66001795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68073166 PAW double counting = 61699.69764491 -60078.28836911 entropy T*S EENTRO = -0.00051973 eigenvalues EBANDS = -2583.04409714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09441026 eV energy without entropy = -417.09389053 energy(sigma->0) = -417.09423701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 149) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15538 total energy-change (2. order) : 0.4515599E-01 (-0.4498034E-03) number of electron 674.0000009 magnetization 0.5810406 augmentation part 200.3013556 magnetization 0.5925174 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.006596 electrons x Angstroem Tr[quadrupol] -14407.942525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.508132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28001E+00 rms(broyden)= 0.28001E+00 rms(prec ) = 0.28766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7759 3.2375 3.2375 2.2772 2.2772 1.7288 1.7288 1.7217 1.5457 1.5457 1.1181 1.1181 1.0690 0.8808 0.8307 0.8307 0.8283 0.6399 0.5282 0.5282 0.0670 0.0670 0.0261 0.5320 0.4717 0.0994 0.4341 0.4104 0.3512 0.3512 0.1610 0.1730 0.1662 0.1916 0.1939 0.2155 0.3191 0.2976 0.2976 0.2867 0.2867 0.2599 0.2599 0.2740 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16041232 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402638.89526110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68288333 PAW double counting = 61697.69501535 -60076.27809961 entropy T*S EENTRO = -0.00042138 eigenvalues EBANDS = -2562.53793082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04925427 eV energy without entropy = -417.04883289 energy(sigma->0) = -417.04911381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 150) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12660 total energy-change (2. order) : 0.8647404E-02 (-0.7906659E-04) number of electron 674.0000009 magnetization 0.5562152 augmentation part 200.2989794 magnetization 0.5685536 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.009560 electrons x Angstroem Tr[quadrupol] -14408.111046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.679366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26648E+00 rms(broyden)= 0.26648E+00 rms(prec ) = 0.27408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7301 2.6423 2.4446 2.4446 1.9656 1.7019 1.4519 1.4519 1.4143 1.4143 1.2365 0.8547 0.8547 0.8009 0.8009 0.6713 0.6137 0.4892 0.4892 0.0833 0.0833 0.1137 0.1137 0.4260 0.4010 0.4010 0.1616 0.1701 0.1814 0.1814 0.2021 0.2021 0.3703 0.3321 0.3321 0.2540 0.3051 0.2889 0.2889 0.2794 0.2883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97291304 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402643.00814790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68656138 PAW double counting = 61695.99471195 -60074.57533994 entropy T*S EENTRO = -0.00040123 eigenvalues EBANDS = -2557.23505182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04060687 eV energy without entropy = -417.04020564 energy(sigma->0) = -417.04047312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 151) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13006 total energy-change (2. order) : 0.1944436E-01 (-0.2485236E-03) number of electron 674.0000009 magnetization 0.5394540 augmentation part 200.2985964 magnetization 0.5514324 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.004562 electrons x Angstroem Tr[quadrupol] -14408.059143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.310557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23813E+00 rms(broyden)= 0.23813E+00 rms(prec ) = 0.24643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7355 2.5854 2.5854 2.7333 1.9293 1.7359 1.5242 1.5242 1.4052 1.3414 1.3414 0.8642 0.8320 0.7992 0.7992 0.6420 0.6420 0.5049 0.5049 0.0809 0.0809 0.3980 0.3980 0.4248 0.4248 0.1585 0.1585 0.3753 0.1597 0.1643 0.1736 0.1736 0.2042 0.2042 0.2373 0.3270 0.2861 0.2861 0.2682 0.3015 0.2962 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.34172418 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402642.01088719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72214401 PAW double counting = 61698.45349643 -60077.03075478 entropy T*S EENTRO = -0.00041566 eigenvalues EBANDS = -2558.62061713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02116250 eV energy without entropy = -417.02074684 energy(sigma->0) = -417.02102395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 152) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12478 total energy-change (2. order) : 0.1189304E-01 (-0.1089277E-03) number of electron 674.0000009 magnetization 0.4926434 augmentation part 200.2950987 magnetization 0.5024152 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.021370 electrons x Angstroem Tr[quadrupol] -14408.240641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.454884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22141E+00 rms(broyden)= 0.22141E+00 rms(prec ) = 0.23003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7269 2.5313 2.5313 2.7066 1.9521 1.9521 1.3904 1.3904 1.4500 1.4500 1.3459 0.8543 0.7908 0.7908 0.4402 0.4402 0.6901 0.6901 0.6569 0.0903 0.0903 0.2473 0.2473 0.4725 0.4725 0.4323 0.4323 0.3753 0.1560 0.1719 0.1719 0.1704 0.1988 0.1988 0.2247 0.3274 0.2597 0.2965 0.2965 0.3002 0.2812 0.2812 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19738407 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402646.59421418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72412494 PAW double counting = 61697.18138898 -60075.75731699 entropy T*S EENTRO = -0.00038079 eigenvalues EBANDS = -2552.88440314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00926946 eV energy without entropy = -417.00888867 energy(sigma->0) = -417.00914253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 153) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13467 total energy-change (2. order) : 0.9258891E-02 (-0.2558478E-03) number of electron 674.0000009 magnetization 0.4261313 augmentation part 200.2899546 magnetization 0.4313792 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.046184 electrons x Angstroem Tr[quadrupol] -14408.441034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -3.144300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19444E+00 rms(broyden)= 0.19444E+00 rms(prec ) = 0.20345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 2.7156 2.7156 2.4325 2.1607 2.1607 1.5371 1.4427 1.4427 1.1752 1.1752 0.7067 0.7067 0.8388 0.8232 0.8232 0.6729 0.6729 0.6897 0.5279 0.5279 0.0915 0.0915 0.4281 0.4281 0.2634 0.2634 0.3742 0.1544 0.1601 0.1748 0.1748 0.2019 0.2019 0.2133 0.3430 0.3241 0.2640 0.2640 0.2979 0.2935 0.2935 0.2848 0.2848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.50791944 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402651.99115175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71728059 PAW double counting = 61695.62715688 -60074.19882085 entropy T*S EENTRO = -0.00032054 eigenvalues EBANDS = -2545.78622198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00001057 eV energy without entropy = -416.99969003 energy(sigma->0) = -416.99990372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 154) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15426 total energy-change (2. order) : 0.7342851E-02 (-0.5781986E-03) number of electron 674.0000009 magnetization 0.3758706 augmentation part 200.2805877 magnetization 0.3747890 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.091775 electrons x Angstroem Tr[quadrupol] -14408.793303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -6.248193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15682E+00 rms(broyden)= 0.15682E+00 rms(prec ) = 0.16568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7655 2.9216 2.9216 2.6889 2.3217 2.3217 1.6919 1.4581 1.4581 0.8122 0.8122 1.0695 1.0695 1.0869 0.8446 0.8179 0.8179 0.6754 0.6754 0.0884 0.0884 0.4840 0.4840 0.4400 0.4400 0.4342 0.2376 0.2376 0.3803 0.1531 0.1604 0.1738 0.1738 0.2091 0.2091 0.2149 0.3265 0.3265 0.2866 0.2866 0.2525 0.2585 0.2962 0.2922 0.2826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.40384252 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402661.54305069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69644145 PAW double counting = 61692.69855082 -60071.26334785 entropy T*S EENTRO = -0.00029463 eigenvalues EBANDS = -2533.10895697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99266772 eV energy without entropy = -416.99237309 energy(sigma->0) = -416.99256951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 155) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14836 total energy-change (2. order) :-0.1119426E-01 (-0.2780612E-03) number of electron 674.0000009 magnetization 0.3295875 augmentation part 200.2721706 magnetization 0.3272223 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.133134 electrons x Angstroem Tr[quadrupol] -14409.107332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000519 eV added-field ion interaction -9.063999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13953E+00 rms(broyden)= 0.13953E+00 rms(prec ) = 0.14739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8010 3.8375 2.7488 2.4664 2.4664 1.8484 1.5838 1.5176 1.2350 1.2350 1.3111 0.8894 0.8894 0.8732 0.8269 0.8269 0.6570 0.0605 0.0605 0.5055 0.5055 0.4907 0.4907 0.1376 0.2623 0.2623 0.3867 0.3718 0.1612 0.1799 0.1890 0.1890 0.3172 0.3172 0.2815 0.2815 0.2923 0.2923 0.2577 0.2635 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.58776429 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402670.24229335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65599490 PAW double counting = 61690.28920751 -60068.85204141 entropy T*S EENTRO = -0.00025715 eigenvalues EBANDS = -2521.56638441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00386198 eV energy without entropy = -417.00360482 energy(sigma->0) = -417.00377626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 156) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15852 total energy-change (2. order) : 0.2966820E-02 (-0.5217611E-03) number of electron 674.0000009 magnetization 0.3127830 augmentation part 200.2601640 magnetization 0.3086692 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.190280 electrons x Angstroem Tr[quadrupol] -14409.632047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001059 eV added-field ion interaction -12.954561 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11595E+00 rms(broyden)= 0.11595E+00 rms(prec ) = 0.12299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8231 4.8946 2.8549 2.3745 2.3745 1.7859 1.7859 1.5569 1.3109 1.3109 1.3147 0.8820 0.8820 0.8625 0.8122 0.8122 0.7480 0.0571 0.0571 0.5080 0.5080 0.4977 0.4977 0.2651 0.2651 0.1433 0.1611 0.1895 0.1895 0.1829 0.3881 0.3769 0.3436 0.3181 0.3181 0.2768 0.2768 0.2538 0.2610 0.2752 0.2873 0.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.69666136 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402684.70313872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62298540 PAW double counting = 61687.17807103 -60065.74087675 entropy T*S EENTRO = -0.00023184 eigenvalues EBANDS = -2503.17851327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00089516 eV energy without entropy = -417.00066332 energy(sigma->0) = -417.00081788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 157) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11417 total energy-change (2. order) :-0.4654185E-02 (-0.7339106E-04) number of electron 674.0000009 magnetization 0.2788533 augmentation part 200.2584759 magnetization 0.2695607 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.197058 electrons x Angstroem Tr[quadrupol] -14409.689181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001136 eV added-field ion interaction -13.415986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10294E+00 rms(broyden)= 0.10294E+00 rms(prec ) = 0.11050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8892 7.7870 2.8567 2.3581 2.3581 2.0947 2.0947 1.5287 1.3140 1.1881 1.1881 0.8486 0.8486 0.8508 0.8209 0.7923 0.7923 0.5154 0.5154 0.0653 0.0653 0.5033 0.5033 0.4254 0.4254 0.2554 0.2554 0.1367 0.1611 0.1812 0.1812 0.3671 0.2012 0.3401 0.2819 0.2819 0.3078 0.3078 0.2949 0.2771 0.2588 0.2588 0.2583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.23515924 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402685.87761074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61653088 PAW double counting = 61687.02531680 -60065.58379690 entropy T*S EENTRO = -0.00019860 eigenvalues EBANDS = -2501.54509767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00554934 eV energy without entropy = -417.00535075 energy(sigma->0) = -417.00548314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 158) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13766 total energy-change (2. order) : 0.7240918E-02 (-0.2094093E-03) number of electron 674.0000009 magnetization 0.2452315 augmentation part 200.2516942 magnetization 0.2335287 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.227240 electrons x Angstroem Tr[quadrupol] -14409.977853 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001511 eV added-field ion interaction -15.470854 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83601E-01 rms(broyden)= 0.83601E-01 rms(prec ) = 0.91330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9036 8.5296 2.8512 2.3692 2.3692 2.1178 2.1178 1.5634 1.3101 1.1690 1.1690 0.9753 0.7757 0.7757 0.8148 0.8148 0.8392 0.7920 0.2728 0.2728 0.0745 0.0745 0.5156 0.5031 0.4521 0.4521 0.4220 0.1503 0.1610 0.1773 0.1800 0.3649 0.3584 0.2208 0.2809 0.2809 0.2549 0.2549 0.2750 0.2750 0.2915 0.3106 0.3106 0.3136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.17991701 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402693.90457520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60937126 PAW double counting = 61686.11295314 -60064.66959553 entropy T*S EENTRO = -0.00016946 eigenvalues EBANDS = -2491.45035729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99830842 eV energy without entropy = -416.99813896 energy(sigma->0) = -416.99825194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 159) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13358 total energy-change (2. order) : 0.5095780E-02 (-0.1612067E-03) number of electron 674.0000009 magnetization 0.1991857 augmentation part 200.2456280 magnetization 0.1861901 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.253498 electrons x Angstroem Tr[quadrupol] -14410.247646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001880 eV added-field ion interaction -17.258543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68900E-01 rms(broyden)= 0.68900E-01 rms(prec ) = 0.76836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9211 8.5147 3.7670 2.1730 2.1730 2.3495 2.1141 1.5598 1.3494 1.2070 1.2070 1.0882 0.8719 0.8719 0.8897 0.8411 0.7513 0.7513 0.4264 0.4264 0.0743 0.0743 0.5100 0.5100 0.4290 0.4290 0.4333 0.1428 0.1621 0.1731 0.1802 0.3775 0.3610 0.3610 0.2113 0.2311 0.3170 0.2533 0.2754 0.2754 0.2975 0.2975 0.2771 0.2771 0.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.39185883 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402701.42116632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60156466 PAW double counting = 61685.52441267 -60064.07961100 entropy T*S EENTRO = -0.00017535 eigenvalues EBANDS = -2482.13424377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99321264 eV energy without entropy = -416.99303729 energy(sigma->0) = -416.99315419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 160) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14820 total energy-change (2. order) :-0.3927587E-02 (-0.2440252E-03) number of electron 674.0000009 magnetization 0.0800785 augmentation part 200.2370648 magnetization 0.0691080 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.291644 electrons x Angstroem Tr[quadrupol] -14410.359042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002488 eV added-field ion interaction -25.076526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60394E-01 rms(broyden)= 0.60393E-01 rms(prec ) = 0.66996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7938 4.3494 3.7021 1.9252 1.7463 1.6100 1.6100 1.3697 1.3697 1.1609 1.0759 0.9366 0.8685 0.8627 0.7731 0.6984 0.5884 0.5884 0.0653 0.0653 0.5408 0.5170 0.1580 0.1691 0.1815 0.3873 0.3873 0.3829 0.3552 0.3552 0.2242 0.2242 0.3276 0.2361 0.2531 0.2616 0.2616 0.2994 0.2921 0.2921 0.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.57326713 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402712.48521233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57402943 PAW double counting = 61684.59417263 -60063.15075520 entropy T*S EENTRO = -0.00013645 eigenvalues EBANDS = -2463.22665309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99714023 eV energy without entropy = -416.99700378 energy(sigma->0) = -416.99709475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 161) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17370 total energy-change (2. order) : 0.3290743E-01 (-0.2528177E-02) number of electron 674.0000009 magnetization 0.0741236 augmentation part 200.2086074 magnetization 0.0649945 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.421244 electrons x Angstroem Tr[quadrupol] -14411.290687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005191 eV added-field ion interaction -38.733615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26966E-01 rms(broyden)= 0.26954E-01 rms(prec ) = 0.30288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7873 4.3830 3.8275 1.9661 1.6666 1.6666 1.7262 1.3381 1.3381 1.1904 1.0699 0.9075 0.8845 0.8440 0.7862 0.6994 0.5964 0.5964 0.0645 0.0645 0.5428 0.5249 0.4133 0.1548 0.3699 0.3699 0.3650 0.3650 0.1691 0.1747 0.2045 0.3281 0.2667 0.2667 0.2260 0.2972 0.2972 0.2985 0.2389 0.2576 0.2576 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.91347559 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402746.56653735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56495992 PAW double counting = 61680.37643113 -60058.92530938 entropy T*S EENTRO = -0.00015659 eigenvalues EBANDS = -2415.45124376 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96423280 eV energy without entropy = -416.96407621 energy(sigma->0) = -416.96418061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 162) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11927 total energy-change (2. order) :-0.1068785E-02 (-0.3628453E-04) number of electron 674.0000009 magnetization 0.0670955 augmentation part 200.2073488 magnetization 0.0585996 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.425756 electrons x Angstroem Tr[quadrupol] -14411.551524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005303 eV added-field ion interaction -35.337611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24443E-01 rms(broyden)= 0.24442E-01 rms(prec ) = 0.27589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7890 4.7228 3.8796 1.9743 1.6950 1.6950 1.7475 1.3797 1.3797 1.1879 1.0534 0.8831 0.8356 0.8356 0.8342 0.7468 0.6206 0.6206 0.0429 0.0429 0.5422 0.5246 0.4170 0.3719 0.3719 0.1598 0.1690 0.1896 0.2004 0.2004 0.3682 0.2633 0.2633 0.3133 0.3133 0.3391 0.3294 0.2392 0.2502 0.3014 0.2714 0.2714 0.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.30936755 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402748.62089266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56058894 PAW double counting = 61680.49070347 -60059.03732744 entropy T*S EENTRO = -0.00014600 eigenvalues EBANDS = -2416.79174308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96530159 eV energy without entropy = -416.96515559 energy(sigma->0) = -416.96525292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 163) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8079 total energy-change (2. order) :-0.2166414E-02 (-0.5845912E-05) number of electron 674.0000009 magnetization 0.0304520 augmentation part 200.2062364 magnetization 0.0228851 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.429873 electrons x Angstroem Tr[quadrupol] -14411.734240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005406 eV added-field ion interaction -33.114120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22911E-01 rms(broyden)= 0.22911E-01 rms(prec ) = 0.25974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 6.2824 3.7750 2.1600 1.9692 1.7427 1.7427 1.5179 1.5179 1.2923 1.0888 0.9359 0.9359 0.9135 0.8486 0.8001 0.6425 0.6425 0.6485 0.0575 0.0575 0.5629 0.5629 0.5183 0.4176 0.1570 0.3941 0.1694 0.1759 0.1993 0.2079 0.3676 0.3436 0.3436 0.2744 0.2744 0.2394 0.2518 0.3148 0.3014 0.2653 0.2774 0.2863 0.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.53275530 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402750.19180791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55524304 PAW double counting = 61680.33005393 -60058.87522416 entropy T*S EENTRO = -0.00015145 eigenvalues EBANDS = -2417.44248439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96746800 eV energy without entropy = -416.96731655 energy(sigma->0) = -416.96741752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 164) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14185 total energy-change (2. order) :-0.1003167E-01 (-0.1690601E-03) number of electron 674.0000009 magnetization 0.0203389 augmentation part 200.1978864 magnetization 0.0174767 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.463688 electrons x Angstroem Tr[quadrupol] -14412.116224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006290 eV added-field ion interaction -34.335539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13582E-01 rms(broyden)= 0.13577E-01 rms(prec ) = 0.15235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 6.6949 3.7916 2.6460 1.9708 1.7478 1.7478 1.5150 1.5150 1.3110 1.0301 1.0301 1.1012 0.9051 0.8489 0.7940 0.7940 0.6603 0.6603 0.0523 0.0523 0.5537 0.5537 0.5178 0.4915 0.4256 0.1561 0.3820 0.1694 0.1761 0.1966 0.2064 0.3413 0.3413 0.2373 0.2699 0.2699 0.3274 0.2525 0.2622 0.2718 0.3076 0.3014 0.2891 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.31045203 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402760.07117415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52747048 PAW double counting = 61679.72501572 -60058.26352599 entropy T*S EENTRO = -0.00019040 eigenvalues EBANDS = -2406.32969500 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97749967 eV energy without entropy = -416.97730928 energy(sigma->0) = -416.97743621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 165) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.2863053E-02 (-0.3429847E-04) number of electron 674.0000009 magnetization 0.0078819 augmentation part 200.1937634 magnetization 0.0069802 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.478534 electrons x Angstroem Tr[quadrupol] -14412.260438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006699 eV added-field ion interaction -35.434833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94742E-02 rms(broyden)= 0.94712E-02 rms(prec ) = 0.10638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 6.3536 3.1784 2.3914 2.3914 1.7208 1.1836 1.1836 1.2607 1.2607 0.9482 0.9482 0.8665 0.8175 0.8175 0.7888 0.6141 0.5983 0.5983 0.5657 0.0392 0.0603 0.4547 0.4078 0.1553 0.1728 0.1728 0.1954 0.3591 0.3591 0.2169 0.2246 0.3354 0.3124 0.3124 0.2927 0.2927 0.2681 0.2827 0.2779 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.21074955 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402764.71272304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51958114 PAW double counting = 61679.96230337 -60058.49766741 entropy T*S EENTRO = -0.00022928 eigenvalues EBANDS = -2400.58652470 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98036273 eV energy without entropy = -416.98013345 energy(sigma->0) = -416.98028630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 166) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) :-0.3447397E-02 (-0.1715164E-04) number of electron 674.0000009 magnetization 0.0043518 augmentation part 200.1911514 magnetization 0.0053440 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.489093 electrons x Angstroem Tr[quadrupol] -14412.276239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006998 eV added-field ion interaction -37.676034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62788E-02 rms(broyden)= 0.62766E-02 rms(prec ) = 0.70663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 6.4334 3.1707 2.8416 2.3422 1.7241 1.1927 1.1927 1.3992 1.2608 0.9373 0.9373 0.8545 0.8545 0.8581 0.7975 0.7331 0.6026 0.6026 0.5907 0.0456 0.0628 0.5016 0.4458 0.4307 0.1550 0.1727 0.1727 0.1977 0.2018 0.3603 0.2221 0.3073 0.3073 0.3329 0.3150 0.3150 0.2523 0.2676 0.2676 0.2774 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.96924896 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402767.59275103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51171032 PAW double counting = 61680.20353680 -60058.73663822 entropy T*S EENTRO = -0.00022513 eigenvalues EBANDS = -2395.46283947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98381012 eV energy without entropy = -416.98358500 energy(sigma->0) = -416.98373508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 167) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7338 total energy-change (2. order) :-0.2043961E-02 (-0.2374394E-05) number of electron 674.0000009 magnetization 0.0033573 augmentation part 200.1920809 magnetization 0.0037471 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.488155 electrons x Angstroem Tr[quadrupol] -14412.104624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006971 eV added-field ion interaction -40.516709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58996E-02 rms(broyden)= 0.58994E-02 rms(prec ) = 0.67272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 6.5191 3.2641 3.2641 2.1395 1.7311 1.6535 1.1965 1.1965 1.2093 0.9258 0.9258 0.9322 0.8635 0.8299 0.8299 0.7669 0.6159 0.6159 0.5906 0.0461 0.5188 0.0606 0.4440 0.4312 0.1560 0.1719 0.1719 0.1947 0.1981 0.2219 0.3428 0.3428 0.3534 0.3327 0.3189 0.3189 0.3071 0.2521 0.2662 0.2662 0.2738 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.12860074 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402766.69158778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50849214 PAW double counting = 61680.40791615 -60058.94076435 entropy T*S EENTRO = -0.00022507 eigenvalues EBANDS = -2393.52243356 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98585409 eV energy without entropy = -416.98562902 energy(sigma->0) = -416.98577906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 168) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6810 total energy-change (2. order) :-0.1016283E-02 (-0.1108891E-05) number of electron 674.0000009 magnetization -0.0010038 augmentation part 200.1923154 magnetization -0.0010228 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.488523 electrons x Angstroem Tr[quadrupol] -14412.025517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006982 eV added-field ion interaction -42.004817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57428E-02 rms(broyden)= 0.57427E-02 rms(prec ) = 0.65430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 7.0749 3.2073 2.6564 2.6564 1.7173 1.4163 1.2647 1.2647 1.2639 1.2639 0.9303 0.9303 0.8632 0.8395 0.8395 0.7778 0.6182 0.6182 0.5740 0.5740 0.0451 0.0660 0.5061 0.4504 0.4389 0.1549 0.1714 0.1714 0.1968 0.1968 0.2222 0.3577 0.3197 0.3197 0.3371 0.3371 0.3184 0.3080 0.2521 0.2903 0.2670 0.2670 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.64048262 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402766.52717886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50735914 PAW double counting = 61680.64875703 -60059.18156515 entropy T*S EENTRO = -0.00022785 eigenvalues EBANDS = -2392.19864495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98687037 eV energy without entropy = -416.98664252 energy(sigma->0) = -416.98679442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 169) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7729 total energy-change (2. order) :-0.4601643E-03 (-0.4438101E-05) number of electron 674.0000009 magnetization -0.0054892 augmentation part 200.1907780 magnetization -0.0048580 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.495376 electrons x Angstroem Tr[quadrupol] -14411.848781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007179 eV added-field ion interaction -47.028068 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47677E-02 rms(broyden)= 0.47672E-02 rms(prec ) = 0.52945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8879 6.5307 3.2773 3.2773 2.9889 1.7190 1.6103 1.6103 1.2434 1.2434 1.2823 0.8603 0.8603 0.8807 0.8807 0.8629 0.7948 0.7352 0.6545 0.5765 0.5765 0.0422 0.5117 0.0737 0.4593 0.4368 0.3889 0.1539 0.1710 0.1710 0.1861 0.1966 0.3575 0.3147 0.3147 0.2198 0.3335 0.3231 0.3113 0.2522 0.2668 0.2668 0.2744 0.2930 0.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.61703464 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402768.16217010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50605196 PAW double counting = 61680.60116160 -60059.13441912 entropy T*S EENTRO = -0.00023034 eigenvalues EBANDS = -2385.53890681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98733053 eV energy without entropy = -416.98710020 energy(sigma->0) = -416.98725375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 170) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8007 total energy-change (2. order) :-0.8785211E-03 (-0.4957799E-05) number of electron 674.0000009 magnetization -0.0037890 augmentation part 200.1895462 magnetization -0.0026659 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.501048 electrons x Angstroem Tr[quadrupol] -14411.731302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007344 eV added-field ion interaction -50.556391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36284E-02 rms(broyden)= 0.36277E-02 rms(prec ) = 0.39606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9160 6.3006 4.1641 3.1123 2.7007 1.7218 1.4826 1.4359 1.4359 1.0794 1.0794 0.9851 0.7576 0.7576 0.7986 0.7786 0.6630 0.6630 0.0299 0.0646 0.5246 0.5246 0.4866 0.4344 0.1585 0.1705 0.3885 0.2001 0.1930 0.3722 0.3494 0.2243 0.3190 0.3190 0.2510 0.3108 0.2995 0.2932 0.2627 0.2755 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.08854610 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402769.46523009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50422473 PAW double counting = 61680.51242269 -60059.04592181 entropy T*S EENTRO = -0.00022575 eigenvalues EBANDS = -2380.70617257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98820905 eV energy without entropy = -416.98798330 energy(sigma->0) = -416.98813380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 171) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5905 total energy-change (2. order) :-0.2356286E-03 (-0.5052178E-06) number of electron 674.0000009 magnetization -0.0035289 augmentation part 200.1897523 magnetization -0.0029532 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.501336 electrons x Angstroem Tr[quadrupol] -14411.649565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007353 eV added-field ion interaction -52.081259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34131E-02 rms(broyden)= 0.34129E-02 rms(prec ) = 0.37655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 6.0169 4.8141 3.3190 2.6962 1.7800 1.7096 1.3204 1.3204 1.4256 1.4256 1.0005 0.8308 0.7033 0.7033 0.7672 0.7672 0.6438 0.6438 0.0451 0.0451 0.5255 0.4846 0.4846 0.1588 0.1705 0.1850 0.1993 0.3803 0.3803 0.2236 0.3516 0.3516 0.2498 0.3141 0.3141 0.3148 0.2978 0.2629 0.2819 0.2735 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.56366932 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402769.31596152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50397903 PAW double counting = 61680.47874213 -60059.01196970 entropy T*S EENTRO = -0.00022975 eigenvalues EBANDS = -2379.33082183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98844468 eV energy without entropy = -416.98821493 energy(sigma->0) = -416.98836810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 172) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6663 total energy-change (2. order) :-0.1994821E-03 (-0.1262767E-05) number of electron 674.0000009 magnetization -0.0035432 augmentation part 200.1891770 magnetization -0.0030014 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.502148 electrons x Angstroem Tr[quadrupol] -14412.889282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007377 eV added-field ion interaction -28.194187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31546E-02 rms(broyden)= 0.31543E-02 rms(prec ) = 0.40147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9736 6.3959 4.9464 3.9621 2.8272 2.0914 1.7037 1.7037 1.6008 1.2791 1.2791 0.9821 0.9821 0.8108 0.7756 0.6833 0.6833 0.6597 0.6597 0.0163 0.0503 0.5206 0.4860 0.4860 0.1589 0.1704 0.1810 0.1987 0.3815 0.3815 0.2249 0.3558 0.3558 0.2488 0.3216 0.3216 0.3082 0.3082 0.2963 0.2630 0.2817 0.2743 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.45071732 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402770.10244336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50310977 PAW double counting = 61680.32057294 -60058.85332063 entropy T*S EENTRO = -0.00021963 eigenvalues EBANDS = -2402.43120821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98864416 eV energy without entropy = -416.98842453 energy(sigma->0) = -416.98857095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 173) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6278 total energy-change (2. order) :-0.3248458E-04 (-0.1183485E-05) number of electron 674.0000009 magnetization -0.0029021 augmentation part 200.1884334 magnetization -0.0022184 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.505466 electrons x Angstroem Tr[quadrupol] -14413.451036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007474 eV added-field ion interaction -17.823650 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19697E-02 rms(broyden)= 0.19690E-02 rms(prec ) = 0.21799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 6.6399 5.6709 4.0457 2.7387 2.4116 1.7464 1.7464 1.5997 1.2047 1.2047 1.0346 1.0346 0.8085 0.7961 0.6777 0.6777 0.6516 0.6516 0.0168 0.0417 0.5213 0.4790 0.4790 0.4080 0.4080 0.1590 0.1707 0.1804 0.1997 0.2273 0.3550 0.3550 0.2400 0.2522 0.3212 0.3212 0.3239 0.3146 0.2977 0.2862 0.2862 0.2729 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.82115716 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402770.84017332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50246135 PAW double counting = 61680.19752922 -60058.72999915 entropy T*S EENTRO = -0.00023004 eigenvalues EBANDS = -2412.06356951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98867665 eV energy without entropy = -416.98844661 energy(sigma->0) = -416.98859997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 174) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.7495305E-04 (-0.4238116E-06) number of electron 674.0000009 magnetization -0.0021651 augmentation part 200.1882332 magnetization -0.0016158 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.507342 electrons x Angstroem Tr[quadrupol] -14413.692345 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007530 eV added-field ion interaction -13.348669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17337E-02 rms(broyden)= 0.17332E-02 rms(prec ) = 0.19877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9970 6.3499 6.3499 4.0364 2.6078 2.6078 1.7549 1.7549 1.6041 1.5682 1.0743 1.0743 1.0367 0.8518 0.8116 0.7266 0.7266 0.6596 0.6596 0.0106 0.0411 0.4923 0.4923 0.4981 0.4981 0.4427 0.1578 0.1658 0.1782 0.1864 0.2188 0.2188 0.3520 0.3520 0.3592 0.3582 0.2498 0.3114 0.3114 0.3172 0.2988 0.2647 0.2857 0.2785 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.29608239 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402771.06930607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50202958 PAW double counting = 61680.12338388 -60058.65548431 entropy T*S EENTRO = -0.00023520 eigenvalues EBANDS = -2416.30936951 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98875160 eV energy without entropy = -416.98851640 energy(sigma->0) = -416.98867320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 175) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4520 total energy-change (2. order) :-0.4641870E-04 (-0.1935072E-06) number of electron 674.0000009 magnetization -0.0016153 augmentation part 200.1881706 magnetization -0.0012006 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.508387 electrons x Angstroem Tr[quadrupol] -14413.776923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007561 eV added-field ion interaction -11.859337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15933E-02 rms(broyden)= 0.15929E-02 rms(prec ) = 0.19196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0289 6.5333 6.5333 3.6166 2.6653 2.6653 1.6024 1.6024 1.5511 1.3015 1.3015 0.8860 0.7468 0.7468 0.8095 0.7734 0.0110 0.6480 0.0477 0.4950 0.4950 0.4976 0.4976 0.4529 0.1611 0.3808 0.3808 0.1759 0.1930 0.2023 0.2270 0.3499 0.3238 0.3062 0.3062 0.3093 0.2509 0.2615 0.2903 0.2829 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.78538316 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402771.19773492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50189714 PAW double counting = 61680.06488529 -60058.59682963 entropy T*S EENTRO = -0.00023909 eigenvalues EBANDS = -2417.67030762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98879802 eV energy without entropy = -416.98855893 energy(sigma->0) = -416.98871832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 176) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3926 total energy-change (2. order) :-0.1907063E-04 (-0.1661256E-06) number of electron 674.0000009 magnetization -0.0013948 augmentation part 200.1883937 magnetization -0.0011796 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.508294 electrons x Angstroem Tr[quadrupol] -14413.773371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007558 eV added-field ion interaction -11.857172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14514E-02 rms(broyden)= 0.14509E-02 rms(prec ) = 0.16880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 7.7779 6.0640 3.5475 2.7446 2.7446 1.6772 1.6772 1.5544 1.3433 1.2200 0.8641 0.8641 0.8182 0.8182 0.7981 0.0102 0.0486 0.6465 0.4929 0.4929 0.5161 0.4893 0.4893 0.4556 0.1606 0.3832 0.1727 0.1891 0.2032 0.2271 0.3475 0.3398 0.2517 0.3115 0.3115 0.3054 0.2984 0.2910 0.2622 0.2691 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.78755102 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402771.05313191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50203907 PAW double counting = 61680.04643605 -60058.57822467 entropy T*S EENTRO = -0.00023814 eigenvalues EBANDS = -2417.81739616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98881709 eV energy without entropy = -416.98857895 energy(sigma->0) = -416.98873771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 177) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4523419E-05 (-0.7297714E-07) number of electron 674.0000009 magnetization -0.0013948 augmentation part 200.1883937 magnetization -0.0011796 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.508991 electrons x Angstroem Tr[quadrupol] -14413.779359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007579 eV added-field ion interaction -11.873437 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.77126493 Ewald energy TEWEN = 352752.17351433 -Hartree energ DENC = -402771.16096188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50205853 PAW double counting = 61679.99853455 -60058.53033518 entropy T*S EENTRO = -0.00023772 eigenvalues EBANDS = -2417.69329248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98882162 eV energy without entropy = -416.98858390 energy(sigma->0) = -416.98874238 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.6610 2 -73.6517 3 -73.6544 4 -73.6553 5 -73.6644 6 -73.6603 7 -73.6604 8 -73.6643 9 -73.6627 10 -73.6507 11 -73.6596 12 -73.6461 13 -73.6590 14 -73.6464 15 -73.6680 16 -73.6586 17 -74.1719 18 -74.1862 19 -74.1763 20 -74.1731 21 -74.1663 22 -74.1816 23 -74.1761 24 -74.1947 25 -74.1800 26 -74.1704 27 -74.1725 28 -74.1704 29 -74.1771 30 -74.1758 31 -74.1739 32 -74.1896 33 -74.2236 34 -74.1720 35 -74.2010 36 -74.1827 37 -74.1629 38 -74.1663 39 -74.1713 40 -74.1686 41 -74.1858 42 -74.1735 43 -74.1772 44 -74.1784 45 -74.1651 46 -74.1770 47 -74.1902 48 -74.1632 49 -73.7888 50 -73.6218 51 -73.6814 52 -73.6451 53 -73.6934 54 -73.6485 55 -73.6760 56 -73.6646 57 -73.6506 58 -73.6669 59 -73.6578 60 -73.6710 61 -73.6842 62 -73.6924 63 -73.6615 64 -73.6680 65 -40.2745 66 -39.9100 67 -39.5333 68 -39.8277 69 -76.6622 70 -76.0231 71 -77.2379 72 -77.3258 73 -95.3803 E-fermi : -0.0088 XC(G=0): -5.1586 alpha+bet : -5.4014 Fermi energy: -0.0088074994 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9085 1.00000 2 -21.6433 1.00000 3 -21.2009 1.00000 4 -20.5727 1.00000 5 -11.1760 1.00000 6 -9.6128 1.00000 7 -9.1337 1.00000 8 -8.4421 1.00000 9 -8.2458 1.00000 10 -7.7764 1.00000 11 -7.7741 1.00000 12 -7.7733 1.00000 13 -7.7677 1.00000 14 -7.7648 1.00000 15 -7.7636 1.00000 16 -7.4181 1.00000 17 -7.3215 1.00000 18 -7.1680 1.00000 19 -7.1353 1.00000 20 -7.0855 1.00000 21 -6.8423 1.00000 22 -6.8410 1.00000 23 -6.8391 1.00000 24 -6.6995 1.00000 25 -6.6990 1.00000 26 -6.6966 1.00000 27 -6.6923 1.00000 28 -6.6885 1.00000 29 -6.6799 1.00000 30 -6.6772 1.00000 31 -6.6740 1.00000 32 -6.6728 1.00000 33 -6.2426 1.00000 34 -6.2365 1.00000 35 -6.2343 1.00000 36 -6.0140 1.00000 37 -5.9441 1.00000 38 -5.9406 1.00000 39 -5.9380 1.00000 40 -5.9332 1.00000 41 -5.9302 1.00000 42 -5.9275 1.00000 43 -5.9246 1.00000 44 -5.9241 1.00000 45 -5.9228 1.00000 46 -5.9205 1.00000 47 -5.9188 1.00000 48 -5.9167 1.00000 49 -5.9132 1.00000 50 -5.9126 1.00000 51 -5.8707 1.00000 52 -5.8310 1.00000 53 -5.8269 1.00000 54 -5.8005 1.00000 55 -5.7704 1.00000 56 -5.7678 1.00000 57 -5.7652 1.00000 58 -5.7634 1.00000 59 -5.7610 1.00000 60 -5.7281 1.00000 61 -5.5835 1.00000 62 -5.5748 1.00000 63 -5.5718 1.00000 64 -5.5701 1.00000 65 -5.5657 1.00000 66 -5.5573 1.00000 67 -5.4534 1.00000 68 -5.4466 1.00000 69 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0.462E+01 -.676E+01 0.139E-02 0.394E-02 0.541E-02 ----------------------------------------------------------------------------------------------- -.545E+02 0.328E+01 -.181E+02 0.426E-12 -.227E-12 -.214E-10 0.545E+02 -.326E+01 0.188E+02 0.131E-01 -.157E-01 -.731E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00382 6.36683 0.01775 0.001938 -0.002957 -0.006041 9.61983 8.76661 0.01341 -0.002503 -0.000676 -0.000236 8.23375 6.36708 0.01429 -0.001312 -0.000844 -0.015678 6.84563 8.76779 0.01970 -0.000110 -0.000751 -0.010082 12.38952 3.96457 0.01901 0.004648 -0.003958 -0.005934 11.00575 1.56261 0.02772 0.002468 -0.004093 -0.003530 9.61972 3.96427 0.01822 0.000639 -0.003658 -0.013321 2.69160 1.56665 0.02310 0.000060 -0.000492 -0.000379 15.16088 8.76667 0.02409 0.002861 -0.002023 -0.007576 13.77290 6.36751 0.01423 0.001628 -0.003009 -0.000936 12.38893 8.76521 0.02021 0.002935 -0.003982 0.004125 5.45937 6.36692 0.01101 0.000391 -0.000989 -0.006329 8.23220 1.56155 0.02400 0.001661 -0.003012 -0.003550 6.84766 3.96326 0.01529 -0.002127 -0.000918 -0.013487 5.46107 1.56360 0.02756 -0.000384 -0.002807 0.002664 4.07458 3.96367 0.01802 0.000351 0.000939 -0.001709 12.39018 7.16219 2.31740 0.003310 -0.000219 -0.011215 11.00799 4.75968 2.31232 0.003516 0.002039 -0.026162 9.62149 7.16579 2.31053 0.002397 0.001013 -0.023755 13.77748 4.76189 2.31000 0.005954 0.000188 -0.006300 11.00631 9.56205 2.32199 0.003434 0.005493 -0.011778 4.08435 2.36651 2.32877 0.005686 0.007838 0.002775 8.23794 9.56965 2.31124 -0.000486 0.006926 -0.015387 12.39921 2.36206 2.32291 0.006861 0.006520 -0.009309 8.23529 4.76096 2.30405 -0.002491 -0.000528 -0.022613 6.84646 7.16398 2.30395 0.004579 -0.002660 -0.023308 5.46227 4.76069 2.30515 0.006969 0.001649 -0.013489 15.16110 7.16116 2.31040 0.000029 0.000520 -0.016072 9.62127 2.35817 2.31690 -0.004016 0.007995 -0.015359 13.77511 9.56248 2.32357 0.001655 0.000493 -0.010763 6.84801 2.36193 2.32124 0.002535 0.009890 -0.011238 16.54973 9.56143 2.32632 0.001536 0.006793 -0.020354 5.46889 3.16147 4.58553 0.037029 0.023520 0.047470 4.07296 5.55777 4.55354 0.000825 0.004361 -0.002582 2.69533 3.15865 4.58460 0.013134 0.007605 0.000737 12.38868 5.55441 4.56923 0.007665 0.003974 -0.016828 6.84706 0.75910 4.58624 0.003662 0.005464 -0.009013 11.00541 7.96176 4.57895 0.004963 0.010113 -0.020747 4.07752 0.76354 4.58386 0.004790 0.007619 -0.014354 13.77772 7.96562 4.57360 0.004886 0.005157 -0.012331 9.62803 5.55847 4.55602 -0.000073 0.008446 -0.028334 8.24149 3.15486 4.56231 -0.014923 0.003926 -0.018716 6.85376 5.56218 4.54332 0.005259 0.005372 -0.028318 11.01480 3.14746 4.56950 0.006834 0.006114 -0.033443 8.23339 7.98080 4.55193 0.000945 0.001452 -0.027519 1.30699 0.76234 4.58454 0.003331 0.011058 -0.017795 5.46252 7.96513 4.57009 0.004868 0.015353 -0.040311 9.62205 0.75820 4.58517 -0.001347 0.013520 -0.018014 6.84832 3.95573 6.83731 -0.015062 0.008225 0.016866 5.45776 1.54784 6.88920 0.002014 -0.000310 0.000204 4.05687 3.96297 6.86533 0.004411 0.023296 0.029762 8.23608 1.55272 6.87963 0.008948 -0.001983 -0.010668 5.46488 6.37471 6.81578 -0.008216 0.044039 -0.034379 15.15979 8.76094 6.88606 0.005062 0.011856 -0.009455 13.76245 6.36820 6.84502 0.008399 0.008204 0.009624 12.38969 8.76057 6.88547 0.005923 0.012718 -0.005929 2.68604 1.55342 6.88885 0.012272 0.012962 -0.006537 12.38650 3.95675 6.87726 0.010584 0.011532 -0.011440 11.00517 1.55394 6.88873 0.008427 0.009599 -0.019645 9.64326 3.95488 6.83828 0.056456 0.004782 -0.061750 9.62182 8.76595 6.87837 0.004195 0.005786 -0.012872 8.25755 6.39122 6.80659 0.047609 0.085098 -0.078003 6.85135 8.76538 6.87777 0.003566 0.009665 -0.014813 11.00853 6.36190 6.87539 0.002672 0.005344 -0.018142 8.22484 3.91109 9.27935 0.213986 -0.165023 0.010026 8.11705 5.36725 8.78823 -0.153711 0.086781 0.010518 5.56811 4.83487 9.49360 0.194718 0.022139 -0.005307 4.67741 6.09144 9.45698 -0.103673 0.060328 -0.010951 7.57527 4.63234 9.18539 -0.542329 0.091807 -0.874605 4.64384 5.12194 9.35131 -0.138603 -0.131133 0.153069 8.74869 3.68595 11.11701 -0.544453 0.058935 0.943389 6.56453 4.93968 11.55872 0.189910 0.115619 0.254929 7.51520 3.89951 11.88934 0.590436 -0.544038 0.302536 ----------------------------------------------------------------------------------- total drift: -0.000098 0.000178 0.000693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6886819720 eV energy without entropy= -454.6884442553 energy(sigma->0) = -454.68860273 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.213 7.202 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.203 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.837 19 0.365 0.273 7.197 7.836 20 0.366 0.273 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.195 7.834 33 0.366 0.276 7.189 7.832 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.834 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.274 7.198 7.840 42 0.366 0.274 7.198 7.839 43 0.367 0.275 7.200 7.842 44 0.366 0.274 7.199 7.840 45 0.366 0.274 7.202 7.842 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.196 7.836 48 0.365 0.273 7.199 7.837 49 0.361 0.222 7.205 7.788 50 0.374 0.212 7.208 7.794 51 0.363 0.212 7.208 7.783 52 0.375 0.214 7.207 7.796 53 0.372 0.217 7.216 7.805 54 0.375 0.214 7.204 7.794 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.214 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.203 7.793 60 0.378 0.218 7.215 7.811 61 0.377 0.217 7.200 7.794 62 0.384 0.225 7.222 7.831 63 0.375 0.215 7.203 7.794 64 0.376 0.216 7.203 7.795 65 1.174 0.667 0.369 2.209 66 1.158 0.661 0.347 2.165 67 1.169 0.654 0.353 2.176 68 1.180 0.632 0.352 2.164 69 0.149 0.640 0.000 0.789 70 0.148 0.639 0.000 0.786 71 0.155 0.621 0.000 0.777 72 0.156 0.622 0.000 0.777 73 0.522 0.694 0.108 1.325 -------------------------------------------------- tot 29.50 21.46 462.40 513.36 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 -0.000 0.000 0.000 5 0.000 -0.000 0.000 0.000 6 0.000 -0.000 0.000 0.000 7 0.000 -0.000 -0.000 -0.000 8 0.000 0.000 0.000 0.000 9 0.000 -0.000 -0.000 -0.000 10 0.000 -0.000 -0.000 -0.000 11 0.000 -0.000 -0.000 -0.000 12 0.000 -0.000 -0.000 -0.000 13 0.000 -0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 -0.000 -0.000 -0.000 18 0.000 -0.000 -0.000 -0.000 19 0.000 -0.000 -0.000 -0.000 20 0.000 -0.000 -0.000 -0.000 21 0.000 -0.000 -0.000 -0.000 22 0.000 0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 -0.000 -0.000 26 0.000 -0.000 -0.000 -0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 -0.000 -0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 -0.000 -0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 -0.000 -0.000 0.000 0.000 34 -0.000 -0.000 -0.000 -0.000 35 0.000 -0.000 0.000 0.000 36 -0.000 -0.000 -0.000 -0.000 37 -0.000 -0.000 -0.000 -0.000 38 -0.000 -0.000 -0.000 -0.000 39 0.000 -0.000 0.000 0.000 40 -0.000 -0.000 -0.000 -0.000 41 -0.000 -0.000 -0.000 -0.000 42 -0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 -0.000 -0.000 0.000 0.000 46 -0.000 -0.000 -0.000 -0.000 47 -0.000 -0.000 -0.000 -0.000 48 -0.000 -0.000 -0.000 -0.000 49 0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.000 0.000 51 0.000 -0.000 0.000 0.000 52 0.000 -0.000 -0.000 -0.000 53 0.000 -0.000 0.000 0.000 54 -0.000 -0.000 -0.000 -0.000 55 0.000 -0.000 -0.000 -0.000 56 -0.000 -0.000 -0.000 -0.000 57 0.000 -0.000 0.000 0.000 58 0.000 -0.000 -0.000 -0.000 59 -0.000 -0.000 -0.000 -0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 -0.000 -0.000 62 0.000 -0.000 0.000 0.000 63 -0.000 -0.000 -0.000 -0.000 64 -0.000 -0.000 -0.000 -0.000 65 -0.000 0.000 0.000 0.000 66 -0.000 0.000 0.000 0.000 67 -0.000 0.000 0.000 0.000 68 -0.000 0.000 0.000 -0.000 69 0.000 0.000 -0.000 0.000 70 0.000 0.000 -0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 15027.433 User time (sec): 13741.458 System time (sec): 1285.974 Elapsed time (sec): 15042.855 Maximum memory used (kb): 226688. Average memory used (kb): N/A Minor page faults: 772124 Major page faults: 6 Voluntary context switches: 6645